Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_acetone.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-98285.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= 98287. 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 7-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=acetone) ---------------------------------------------------------------------- 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=19,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.01024 SCF Done: E(RAPF) = -1794.20870626 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01079 -24.77460 -24.76621 -19.19526 -14.47604 Alpha occ. eigenvalues -- -14.41238 -14.38086 -14.37859 -14.37451 -10.31478 Alpha occ. eigenvalues -- -10.31115 -10.30079 -10.29092 -10.28829 -10.27057 Alpha occ. eigenvalues -- -10.26842 -10.26460 -10.26424 -10.26390 -10.25548 Alpha occ. eigenvalues -- -10.24974 -10.24357 -10.24217 -10.24129 -10.23706 Alpha occ. eigenvalues -- -10.23452 -10.23316 -10.23189 -10.23017 -10.22652 Alpha occ. eigenvalues -- -10.20314 -8.02715 -5.97357 -5.96994 -5.96729 Alpha occ. eigenvalues -- -1.25902 -1.25587 -1.12134 -1.06058 -1.00021 Alpha occ. eigenvalues -- -0.94002 -0.93390 -0.89952 -0.89827 -0.87575 Alpha occ. eigenvalues -- -0.84520 -0.82769 -0.81776 -0.79027 -0.78375 Alpha occ. eigenvalues -- -0.78211 -0.76358 -0.74655 -0.68994 -0.67422 Alpha occ. eigenvalues -- -0.65612 -0.65532 -0.65290 -0.64178 -0.62322 Alpha occ. eigenvalues -- -0.61625 -0.60406 -0.58127 -0.57447 -0.56179 Alpha occ. eigenvalues -- -0.55595 -0.55135 -0.53389 -0.53124 -0.51192 Alpha occ. eigenvalues -- -0.50871 -0.49858 -0.49144 -0.48826 -0.48098 Alpha occ. eigenvalues -- -0.47823 -0.47032 -0.46196 -0.45908 -0.45363 Alpha occ. eigenvalues -- -0.44940 -0.44655 -0.44410 -0.44205 -0.43635 Alpha occ. eigenvalues -- -0.42578 -0.41606 -0.41398 -0.40271 -0.39958 Alpha occ. eigenvalues -- -0.38829 -0.38616 -0.38235 -0.37799 -0.37500 Alpha occ. eigenvalues -- -0.37192 -0.37036 -0.36883 -0.36448 -0.35725 Alpha occ. eigenvalues -- -0.34700 -0.33690 -0.31629 -0.30929 -0.30536 Alpha occ. eigenvalues -- -0.30178 -0.29413 -0.28649 -0.28245 -0.28127 Alpha occ. eigenvalues -- -0.27323 -0.25884 -0.23870 Alpha virt. eigenvalues -- -0.06621 -0.03157 -0.01661 -0.01491 -0.00622 Alpha virt. eigenvalues -- -0.00274 0.01362 0.03127 0.03613 0.04318 Alpha virt. eigenvalues -- 0.08287 0.08908 0.10185 0.10736 0.10896 Alpha virt. eigenvalues -- 0.12624 0.13058 0.13174 0.13954 0.14666 Alpha virt. eigenvalues -- 0.14980 0.15296 0.15690 0.15880 0.16946 Alpha virt. eigenvalues -- 0.17327 0.17667 0.17741 0.18224 0.18581 Alpha virt. eigenvalues -- 0.19046 0.19989 0.20238 0.20927 0.21505 Alpha virt. eigenvalues -- 0.21877 0.22245 0.22700 0.23737 0.24460 Alpha virt. eigenvalues -- 0.25175 0.25488 0.26117 0.26974 0.27503 Alpha virt. eigenvalues -- 0.29003 0.30122 0.30285 0.30927 0.32284 Alpha virt. eigenvalues -- 0.33089 0.33549 0.34573 0.35461 0.36801 Alpha virt. eigenvalues -- 0.37707 0.38329 0.39003 0.40204 0.40543 Alpha virt. eigenvalues -- 0.43442 0.43840 0.44969 0.45317 0.48347 Alpha virt. eigenvalues -- 0.48814 0.50109 0.50426 0.51053 0.51938 Alpha virt. eigenvalues -- 0.52086 0.52714 0.52941 0.53512 0.54217 Alpha virt. eigenvalues -- 0.54376 0.54610 0.54993 0.55137 0.56303 Alpha virt. eigenvalues -- 0.57107 0.57493 0.57564 0.58456 0.58571 Alpha virt. eigenvalues -- 0.58910 0.59250 0.59428 0.59879 0.60328 Alpha virt. eigenvalues -- 0.60816 0.61257 0.62056 0.62261 0.62986 Alpha virt. eigenvalues -- 0.63756 0.64823 0.65167 0.65734 0.65755 Alpha virt. eigenvalues -- 0.65897 0.66246 0.66608 0.66789 0.67887 Alpha virt. eigenvalues -- 0.68711 0.70060 0.71144 0.71304 0.72704 Alpha virt. eigenvalues -- 0.72834 0.73893 0.74676 0.75004 0.75894 Alpha virt. eigenvalues -- 0.76974 0.77575 0.78365 0.78647 0.79081 Alpha virt. eigenvalues -- 0.79408 0.80060 0.80093 0.80852 0.81167 Alpha virt. eigenvalues -- 0.81799 0.82297 0.82848 0.83139 0.83930 Alpha virt. eigenvalues -- 0.84184 0.84434 0.84703 0.85829 0.86394 Alpha virt. eigenvalues -- 0.87186 0.87281 0.88053 0.88326 0.88649 Alpha virt. eigenvalues -- 0.89213 0.89764 0.90357 0.90795 0.91593 Alpha virt. eigenvalues -- 0.92750 0.93519 0.94222 0.95209 0.95685 Alpha virt. eigenvalues -- 0.95717 0.96219 0.97611 0.98455 0.98978 Alpha virt. eigenvalues -- 0.99501 1.00027 1.00474 1.02008 1.02649 Alpha virt. eigenvalues -- 1.04013 1.05108 1.05517 1.07476 1.09183 Alpha virt. eigenvalues -- 1.10708 1.11857 1.12738 1.13638 1.14120 Alpha virt. eigenvalues -- 1.15097 1.15649 1.16808 1.17105 1.17974 Alpha virt. eigenvalues -- 1.18808 1.19350 1.21205 1.22015 1.22181 Alpha virt. eigenvalues -- 1.22838 1.23303 1.25283 1.25865 1.27678 Alpha virt. eigenvalues -- 1.28335 1.28576 1.30032 1.30735 1.31304 Alpha virt. eigenvalues -- 1.32745 1.33048 1.34331 1.35229 1.35995 Alpha virt. eigenvalues -- 1.36615 1.37028 1.37301 1.37731 1.37927 Alpha virt. eigenvalues -- 1.38351 1.39037 1.39468 1.40054 1.41420 Alpha virt. eigenvalues -- 1.42919 1.43114 1.43655 1.44587 1.45405 Alpha virt. eigenvalues -- 1.46599 1.47531 1.48472 1.49341 1.50040 Alpha virt. eigenvalues -- 1.51594 1.51728 1.52017 1.53303 1.54352 Alpha virt. eigenvalues -- 1.56764 1.58626 1.59802 1.62773 1.63212 Alpha virt. eigenvalues -- 1.64783 1.65793 1.67915 1.68772 1.70410 Alpha virt. eigenvalues -- 1.71950 1.73416 1.74803 1.75019 1.75688 Alpha virt. eigenvalues -- 1.76499 1.76990 1.77212 1.78227 1.79645 Alpha virt. eigenvalues -- 1.80172 1.80423 1.81022 1.81468 1.81867 Alpha virt. eigenvalues -- 1.81921 1.83111 1.84778 1.85595 1.86230 Alpha virt. eigenvalues -- 1.87154 1.88469 1.89283 1.90062 1.91126 Alpha virt. eigenvalues -- 1.91619 1.92056 1.92586 1.93033 1.93308 Alpha virt. eigenvalues -- 1.93433 1.94115 1.95128 1.95815 1.96536 Alpha virt. eigenvalues -- 1.96689 1.97707 1.97996 1.98215 2.00019 Alpha virt. eigenvalues -- 2.00732 2.00978 2.02622 2.03751 2.05184 Alpha virt. eigenvalues -- 2.05467 2.06147 2.06256 2.06629 2.08378 Alpha virt. eigenvalues -- 2.08610 2.09809 2.10655 2.11217 2.12202 Alpha virt. eigenvalues -- 2.12442 2.12946 2.14522 2.15208 2.16396 Alpha virt. eigenvalues -- 2.17686 2.18523 2.20256 2.21489 2.22375 Alpha virt. eigenvalues -- 2.23017 2.24164 2.24770 2.25743 2.26031 Alpha virt. eigenvalues -- 2.26991 2.27462 2.27967 2.28553 2.29680 Alpha virt. eigenvalues -- 2.30070 2.30977 2.31149 2.32291 2.33213 Alpha virt. eigenvalues -- 2.34848 2.35303 2.35841 2.37154 2.38069 Alpha virt. eigenvalues -- 2.38918 2.39936 2.40005 2.40923 2.41459 Alpha virt. eigenvalues -- 2.42267 2.44019 2.45402 2.45877 2.46885 Alpha virt. eigenvalues -- 2.47931 2.49104 2.49254 2.50160 2.50413 Alpha virt. eigenvalues -- 2.51148 2.52685 2.54030 2.54359 2.55811 Alpha virt. eigenvalues -- 2.57060 2.57155 2.57877 2.58561 2.58827 Alpha virt. eigenvalues -- 2.58944 2.59524 2.60414 2.61272 2.61595 Alpha virt. eigenvalues -- 2.61852 2.64169 2.64795 2.65977 2.66467 Alpha virt. eigenvalues -- 2.67581 2.68810 2.69109 2.69356 2.70057 Alpha virt. eigenvalues -- 2.72036 2.73164 2.75146 2.76056 2.76335 Alpha virt. eigenvalues -- 2.77466 2.78745 2.79617 2.80449 2.82576 Alpha virt. eigenvalues -- 2.83488 2.83667 2.84624 2.87200 2.89039 Alpha virt. eigenvalues -- 2.89986 2.91595 2.91673 2.94229 2.94792 Alpha virt. eigenvalues -- 2.96833 2.98565 3.01842 3.04738 3.05504 Alpha virt. eigenvalues -- 3.06090 3.07418 3.09279 3.10910 3.13253 Alpha virt. eigenvalues -- 3.14326 3.18539 3.19338 3.20104 3.20505 Alpha virt. eigenvalues -- 3.24549 3.26185 3.26981 3.31215 3.32558 Alpha virt. eigenvalues -- 3.36320 3.36807 3.39526 3.40907 3.46336 Alpha virt. eigenvalues -- 3.47501 3.48292 3.48738 3.50603 3.52729 Alpha virt. eigenvalues -- 3.54932 3.56780 3.57794 3.78936 3.80012 Alpha virt. eigenvalues -- 3.84510 3.97440 4.03383 4.06536 4.08141 Alpha virt. eigenvalues -- 4.09409 4.10962 4.14942 4.15670 4.16405 Alpha virt. eigenvalues -- 4.18326 4.19703 4.23434 4.29351 4.32867 Alpha virt. eigenvalues -- 4.36854 4.37755 4.42345 4.43562 4.44155 Alpha virt. eigenvalues -- 4.44886 4.49239 4.53995 4.60286 4.64841 Alpha virt. eigenvalues -- 4.65130 4.77146 4.87408 4.91875 5.33145 Alpha virt. eigenvalues -- 5.70626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.337933 -0.000055 -0.000000 -0.000011 0.000006 -0.082789 2 F -0.000055 9.102961 -0.000001 0.000014 -0.000523 -0.000000 3 F -0.000000 -0.000001 9.081629 0.000000 -0.000000 -0.000000 4 O -0.000011 0.000014 0.000000 8.231174 -0.005521 0.003677 5 N 0.000006 -0.000523 -0.000000 -0.005521 6.761092 0.000010 6 N -0.082789 -0.000000 -0.000000 0.003677 0.000010 6.902338 7 N -0.000002 -0.000003 -0.000000 -0.018210 0.257269 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074789 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001681 0.000777 0.000000 0.223300 -0.036696 -0.003219 11 C -0.064661 -0.006025 -0.000000 -0.064234 0.003789 -0.063964 12 C 0.002363 -0.003629 -0.000000 -0.043708 0.227904 -0.003995 13 C -0.000199 -0.058799 0.000022 -0.055374 -0.008896 0.000048 14 C 0.003226 0.000092 -0.000000 -0.004028 -0.000082 -0.006487 15 C 0.293791 -0.000036 0.000000 -0.003645 0.000317 0.438582 16 C -0.000064 0.272052 0.003355 0.003107 -0.000172 -0.000001 17 C 0.000004 0.002984 0.003239 -0.008224 0.000939 0.000002 18 C -0.087823 -0.000000 -0.000000 0.000319 -0.000005 0.428631 19 C -0.000001 -0.037208 -0.037337 -0.000052 -0.000040 0.000000 20 C -0.000000 -0.000023 -0.041219 0.000926 -0.000000 0.000000 21 C -0.000001 0.000089 0.000000 -0.000229 0.384243 -0.000000 22 C 0.317772 0.000000 0.000000 -0.000010 -0.000000 -0.111819 23 C -0.000000 0.002573 0.288239 -0.000016 0.000013 0.000000 24 C 0.003074 -0.000000 -0.000000 0.000017 -0.000000 -0.067300 25 C 0.000000 -0.000000 0.000000 0.000292 -0.109001 -0.000000 26 C 0.000250 0.000000 0.000000 0.000000 0.000000 0.004825 27 C 0.000144 -0.000000 0.000000 -0.000081 0.000000 -0.008903 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001101 0.013366 0.000000 0.003182 -0.000015 0.003797 33 H -0.001608 0.000152 0.000000 -0.000482 -0.037172 0.002251 34 H 0.001341 0.012699 0.000000 0.003451 -0.033055 0.000167 35 H 0.000238 -0.000002 -0.000000 0.007924 -0.000002 0.007417 36 H -0.000181 0.000006 0.000000 -0.000391 -0.000001 0.000257 37 H 0.001103 -0.000000 0.000000 0.000210 0.000001 -0.000339 38 H 0.000013 0.000001 0.000000 0.287035 -0.008831 0.000034 39 H 0.000000 -0.000020 -0.000021 0.021037 0.000048 -0.000000 40 H 0.000000 -0.000492 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000930 0.000004 -0.000001 0.000000 42 H -0.000000 0.000390 0.000000 0.000001 -0.040715 -0.000000 43 H -0.028882 0.000000 -0.000000 -0.000000 0.000000 0.003920 44 H 0.000000 -0.000000 0.000000 0.000005 0.004988 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000128 -0.000000 -0.000000 0.000366 -0.000000 0.017812 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 -0.001681 -0.064661 0.002363 2 F -0.000003 0.000002 0.000000 0.000777 -0.006025 -0.003629 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018210 -0.000017 -0.000000 0.223300 -0.064234 -0.043708 5 N 0.257269 -0.074789 0.000000 -0.036696 0.003789 0.227904 6 N 0.000003 0.000000 -0.000000 -0.003219 -0.063964 -0.003995 7 N 6.843275 -0.063370 -0.000000 -0.000379 -0.000002 -0.057579 8 N -0.063370 6.758476 0.000000 -0.000180 0.000001 0.005311 9 N -0.000000 0.000000 6.745008 -0.000000 0.000000 0.000000 10 C -0.000379 -0.000180 -0.000000 4.955534 0.346685 0.336180 11 C -0.000002 0.000001 0.000000 0.346685 5.159222 -0.053976 12 C -0.057579 0.005311 0.000000 0.336180 -0.053976 5.070246 13 C -0.001003 -0.000380 -0.000000 0.281651 -0.068267 -0.067959 14 C -0.000001 -0.000000 -0.000000 -0.045502 0.354234 0.005240 15 C -0.000023 -0.000000 0.000000 -0.039073 0.321111 -0.007874 16 C -0.000023 -0.000054 0.000000 -0.050979 -0.000361 -0.004861 17 C 0.000708 -0.000078 -0.000000 -0.041881 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0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000178 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000102 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462608 -0.000000 0.002176 -0.000010 -0.000001 0.000000 44 H -0.000000 0.496888 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002176 -0.000000 0.532089 -0.000131 -0.004201 0.000015 46 H -0.000010 -0.000000 -0.000131 0.520170 0.000014 -0.004184 47 H -0.000001 0.000000 -0.004201 0.000014 0.516919 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004184 -0.000133 0.518906 Mulliken charges: 1 1 S 0.307688 2 F -0.301342 3 F -0.295406 4 O -0.581807 5 N -0.285101 6 N -0.465657 7 N -0.328044 8 N -0.512981 9 N -0.538547 10 C 0.217659 11 C -0.147776 12 C -0.117567 13 C -0.008063 14 C -0.381482 15 C 0.033559 16 C 0.338457 17 C -0.152443 18 C 0.256603 19 C -0.242289 20 C -0.192382 21 C 0.277018 22 C -0.391930 23 C 0.361692 24 C 0.053453 25 C 0.208216 26 C -0.157773 27 C -0.147096 28 C -0.118729 29 C -0.113124 30 C 0.039540 31 C 0.280998 32 H 0.163038 33 H 0.197936 34 H 0.184988 35 H 0.161975 36 H 0.144603 37 H 0.145816 38 H 0.351063 39 H 0.162227 40 H 0.179233 41 H 0.165545 42 H 0.199223 43 H 0.203020 44 H 0.175383 45 H 0.159618 46 H 0.167092 47 H 0.172611 48 H 0.171284 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307688 2 F -0.301342 3 F -0.295406 4 O -0.230745 5 N -0.285101 6 N -0.465657 7 N -0.328044 8 N -0.512981 9 N -0.538547 10 C 0.217659 11 C 0.015263 12 C 0.265357 13 C -0.008063 14 C 0.070912 15 C 0.033559 16 C 0.338457 17 C 0.009784 18 C 0.256603 19 C -0.063056 20 C -0.026838 21 C 0.476241 22 C -0.188910 23 C 0.361692 24 C 0.053453 25 C 0.383600 26 C 0.001844 27 C 0.019995 28 C 0.053882 29 C 0.058160 30 C 0.039540 31 C 0.280998 Electronic spatial extent (au): = 17333.5362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3113 Y= -3.4180 Z= 5.4312 Tot= 8.3301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.7938 YY= -190.3146 ZZ= -165.4867 XY= -5.6862 XZ= 25.7671 YZ= -6.1620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9288 YY= 11.5504 ZZ= 36.3784 XY= -5.6862 XZ= 25.7671 YZ= -6.1620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -614.0570 YYY= 7.3260 ZZZ= -36.8427 XYY= 11.5321 XXY= -148.2948 XXZ= 225.2972 XZZ= -28.2847 YZZ= 13.9017 YYZ= -35.8187 XYZ= 22.5640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25266.6807 YYYY= -3021.4370 ZZZZ= -1922.5445 XXXY= -793.6395 XXXZ= 1641.6794 YYYX= 332.2230 YYYZ= 49.1308 ZZZX= 37.4296 ZZZY= 155.0711 XXYY= -3881.8834 XXZZ= -3346.0385 YYZZ= -811.1584 XXYZ= 102.8562 YYXZ= 57.1235 ZZXY= -57.5167 N-N= 3.094803900046D+03 E-N=-1.038959031946D+04 KE= 1.781271676572D+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 0.001144300 0.000566498 -0.001292799 2 9 -0.000428563 -0.000029513 -0.001759933 3 9 -0.002180531 -0.000287592 -0.000598193 4 8 0.001378004 0.001318757 -0.001931928 5 7 -0.001784775 0.001055961 0.000950462 6 7 0.000903512 0.000462187 -0.001840346 7 7 -0.000761745 0.001296178 0.000232622 8 7 -0.000210245 0.001185239 -0.001114504 9 7 0.001306098 0.000459521 -0.000622136 10 6 -0.001337103 -0.000781709 0.002222044 11 6 -0.000471629 0.000019738 0.000432722 12 6 0.000077094 -0.001200396 0.000749490 13 6 0.000335524 0.000149817 -0.000548717 14 6 -0.000176480 -0.000018313 0.000425764 15 6 -0.001712199 -0.000837477 0.002321492 16 6 0.000430226 -0.000353996 0.002112086 17 6 0.000583979 -0.000004153 0.000271899 18 6 0.000264200 -0.000052776 0.000622718 19 6 -0.000707831 -0.000087103 -0.000072208 20 6 -0.000990371 0.000077950 -0.000861517 21 6 0.001339751 -0.004252489 0.002679208 22 6 -0.000111114 -0.000257488 0.000137860 23 6 0.003243623 0.000353476 0.001058127 24 6 -0.000713341 -0.000092504 0.000261674 25 6 0.001256957 0.001280737 -0.002921510 26 6 0.000543523 -0.000429206 0.001248231 27 6 0.000408749 0.000138584 -0.000271609 28 6 0.001242792 -0.000072265 0.000799316 29 6 -0.000263830 0.000656956 -0.002105410 30 6 -0.000171206 -0.000075457 0.000128354 31 6 -0.002299517 -0.000735561 0.000906154 32 1 0.000407850 0.000032520 -0.000473661 33 1 -0.000374834 0.000351727 0.000431092 34 1 0.000354140 0.000323684 -0.000235315 35 1 -0.000054680 -0.000474627 -0.000401107 36 1 0.000111207 -0.000076596 -0.000032642 37 1 -0.000140788 0.000089091 -0.000003926 38 1 -0.000743718 -0.000105014 -0.000280399 39 1 -0.000595543 0.000149659 -0.000377991 40 1 0.000070259 -0.000024065 0.000251991 41 1 0.000274516 0.000064062 -0.000248158 42 1 0.000313154 -0.000078013 0.000037477 43 1 0.000013592 -0.000099922 0.000315442 44 1 0.000101102 0.000094303 -0.000315762 45 1 0.000211745 0.000233732 -0.000283237 46 1 0.000732223 0.000330394 -0.000426161 47 1 -0.000381063 -0.000216071 0.000468117 48 1 -0.000437011 -0.000048466 -0.000045172 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252489 RMS 0.000970617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003602910 RMS 0.000619742 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00303 0.00357 0.00702 Eigenvalues --- 0.01060 0.01161 0.01244 0.01371 0.01663 Eigenvalues --- 0.01673 0.01680 0.01693 0.01693 0.01784 Eigenvalues --- 0.01970 0.02062 0.02065 0.02128 0.02136 Eigenvalues --- 0.02154 0.02169 0.02172 0.02172 0.02173 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02234 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02364 Eigenvalues --- 0.02485 0.02527 0.02558 0.03801 0.04344 Eigenvalues --- 0.04795 0.05025 0.05426 0.05624 0.05700 Eigenvalues --- 0.05785 0.06226 0.06909 0.09353 0.12729 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16490 Eigenvalues --- 0.16833 0.16988 0.18291 0.22000 0.22024 Eigenvalues --- 0.22377 0.22965 0.23134 0.23504 0.23681 Eigenvalues --- 0.23976 0.24000 0.24616 0.24979 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26589 0.27912 0.28967 Eigenvalues --- 0.29336 0.29651 0.31878 0.33441 0.34216 Eigenvalues --- 0.34440 0.34440 0.34457 0.34726 0.34786 Eigenvalues --- 0.35336 0.35391 0.35404 0.35447 0.35481 Eigenvalues --- 0.35503 0.35599 0.35723 0.35831 0.35850 Eigenvalues --- 0.35940 0.38539 0.41004 0.41567 0.42295 Eigenvalues --- 0.42815 0.43039 0.45255 0.45260 0.45331 Eigenvalues --- 0.46558 0.46614 0.47174 0.47433 0.47573 Eigenvalues --- 0.47617 0.48007 0.48112 0.48869 0.51793 Eigenvalues --- 0.52003 0.53992 0.55020 0.57723 0.58134 Eigenvalues --- 0.61015 0.65343 1.26059 RFO step: Lambda=-6.50053013D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07807578 RMS(Int)= 0.00177472 Iteration 2 RMS(Cart)= 0.00333095 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00090 0.00000 -0.00290 -0.00290 3.31030 R2 3.24016 -0.00096 0.00000 -0.00324 -0.00325 3.23691 R3 2.56038 -0.00179 0.00000 -0.00330 -0.00330 2.55708 R4 2.52789 0.00228 0.00000 0.00394 0.00394 2.53183 R5 2.64975 0.00250 0.00000 0.00552 0.00552 2.65527 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84603 R7 2.55189 0.00177 0.00000 0.00289 0.00289 2.55478 R8 2.73588 0.00048 0.00000 0.00124 0.00124 2.73712 R9 2.54079 -0.00206 0.00000 -0.00375 -0.00376 2.53703 R10 2.44933 0.00242 0.00000 0.00375 0.00375 2.45308 R11 2.60065 0.00144 0.00000 0.00308 0.00308 2.60372 R12 2.50272 -0.00088 0.00000 -0.00150 -0.00150 2.50122 R13 2.49601 0.00360 0.00000 0.00605 0.00605 2.50206 R14 2.55541 0.00148 0.00000 0.00297 0.00297 2.55838 R15 2.19714 0.00152 0.00000 0.00120 0.00120 2.19834 R16 2.95332 0.00066 0.00000 0.00249 0.00249 2.95581 R17 2.92331 0.00042 0.00000 0.00151 0.00151 2.92482 R18 2.90072 0.00012 0.00000 0.00043 0.00043 2.90115 R19 2.89307 0.00029 0.00000 0.00098 0.00098 2.89405 R20 2.84367 0.00075 0.00000 0.00233 0.00233 2.84601 R21 2.06967 -0.00058 0.00000 -0.00170 -0.00170 2.06797 R22 2.06594 -0.00025 0.00000 -0.00071 -0.00071 2.06523 R23 2.06024 -0.00045 0.00000 -0.00129 -0.00129 2.05895 R24 2.63601 0.00043 0.00000 0.00093 0.00093 2.63694 R25 2.63959 0.00063 0.00000 0.00139 0.00139 2.64098 R26 2.06122 0.00006 0.00000 0.00017 0.00017 2.06139 R27 2.06565 -0.00008 0.00000 -0.00022 -0.00022 2.06543 R28 2.06593 -0.00013 0.00000 -0.00038 -0.00038 2.06556 R29 2.61715 0.00012 0.00000 0.00023 0.00023 2.61738 R30 2.62874 0.00026 0.00000 0.00057 0.00057 2.62930 R31 2.04901 -0.00008 0.00000 -0.00024 -0.00024 2.04877 R32 2.59547 -0.00005 0.00000 -0.00024 -0.00024 2.59522 R33 2.77817 0.00017 0.00000 0.00048 0.00048 2.77865 R34 2.62203 0.00003 0.00000 0.00003 0.00003 2.62206 R35 2.04713 0.00014 0.00000 0.00040 0.00040 2.04753 R36 2.62027 0.00013 0.00000 0.00026 0.00026 2.62052 R37 2.04866 0.00015 0.00000 0.00042 0.00042 2.04907 R38 2.04347 -0.00007 0.00000 -0.00018 -0.00018 2.04328 R39 2.04175 0.00026 0.00000 0.00071 0.00071 2.04246 R40 2.64974 0.00107 0.00000 0.00237 0.00237 2.65210 R41 2.64975 0.00141 0.00000 0.00310 0.00310 2.65285 R42 2.04317 0.00029 0.00000 0.00081 0.00081 2.04398 R43 2.61738 -0.00025 0.00000 -0.00051 -0.00051 2.61688 R44 2.05133 -0.00035 0.00000 -0.00098 -0.00098 2.05035 R45 2.61908 -0.00044 0.00000 -0.00093 -0.00093 2.61816 R46 2.04955 -0.00039 0.00000 -0.00109 -0.00109 2.04846 R47 2.64986 0.00110 0.00000 0.00244 0.00244 2.65230 R48 2.05024 -0.00006 0.00000 -0.00017 -0.00017 2.05006 R49 2.64814 0.00076 0.00000 0.00167 0.00167 2.64981 R50 2.05044 0.00001 0.00000 0.00004 0.00004 2.05048 R51 2.70211 -0.00106 0.00000 -0.00258 -0.00258 2.69954 A1 1.55971 0.00105 0.00000 0.00315 0.00316 1.56287 A2 1.87450 -0.00035 0.00000 -0.00215 -0.00215 1.87235 A3 2.09578 -0.00029 0.00000 -0.00083 -0.00083 2.09495 A4 1.90842 0.00060 0.00000 0.00190 0.00189 1.91032 A5 2.27824 -0.00031 0.00000 -0.00090 -0.00090 2.27733 A6 1.95999 -0.00074 0.00000 -0.00158 -0.00157 1.95842 A7 1.79074 0.00150 0.00000 0.00510 0.00510 1.79584 A8 1.78904 0.00130 0.00000 0.00715 0.00715 1.79619 A9 1.87317 0.00070 0.00000 0.00641 0.00641 1.87957 A10 1.90497 -0.00015 0.00000 -0.00059 -0.00060 1.90438 A11 1.93300 -0.00050 0.00000 -0.00509 -0.00509 1.92791 A12 1.91914 -0.00029 0.00000 -0.00020 -0.00020 1.91894 A13 1.90517 -0.00019 0.00000 -0.00132 -0.00132 1.90385 A14 1.92765 0.00043 0.00000 0.00093 0.00093 1.92858 A15 1.93771 0.00032 0.00000 0.00444 0.00441 1.94212 A16 1.96820 0.00029 0.00000 0.00572 0.00569 1.97389 A17 1.85570 -0.00017 0.00000 -0.00338 -0.00337 1.85233 A18 1.91768 -0.00010 0.00000 0.00263 0.00259 1.92027 A19 1.90683 -0.00033 0.00000 -0.00753 -0.00753 1.89930 A20 1.87489 -0.00004 0.00000 -0.00284 -0.00283 1.87206 A21 1.94773 -0.00053 0.00000 -0.00215 -0.00215 1.94557 A22 1.89449 -0.00036 0.00000 -0.00574 -0.00573 1.88876 A23 1.87874 0.00031 0.00000 0.00285 0.00285 1.88159 A24 1.88993 0.00058 0.00000 0.00339 0.00338 1.89331 A25 1.94354 0.00026 0.00000 0.00361 0.00361 1.94715 A26 1.90870 -0.00029 0.00000 -0.00231 -0.00231 1.90638 A27 2.15182 -0.00043 0.00000 -0.00179 -0.00179 2.15003 A28 2.10269 0.00043 0.00000 0.00164 0.00164 2.10433 A29 2.02863 0.00000 0.00000 0.00014 0.00015 2.02878 A30 1.91706 0.00093 0.00000 0.00666 0.00665 1.92371 A31 1.93154 0.00000 0.00000 -0.00034 -0.00034 1.93120 A32 1.92188 -0.00022 0.00000 -0.00186 -0.00186 1.92002 A33 1.90171 -0.00038 0.00000 -0.00144 -0.00145 1.90026 A34 1.89815 -0.00029 0.00000 -0.00110 -0.00110 1.89705 A35 1.89294 -0.00007 0.00000 -0.00204 -0.00205 1.89089 A36 1.98190 -0.00049 0.00000 -0.00139 -0.00140 1.98050 A37 2.11087 -0.00017 0.00000 -0.00103 -0.00105 2.10982 A38 2.19021 0.00065 0.00000 0.00223 0.00221 2.19242 A39 2.08300 -0.00004 0.00000 -0.00018 -0.00019 2.08281 A40 2.04122 0.00007 0.00000 0.00026 0.00025 2.04147 A41 2.15897 -0.00003 0.00000 -0.00008 -0.00008 2.15889 A42 2.13395 0.00006 0.00000 0.00047 0.00047 2.13442 A43 2.04949 0.00068 0.00000 0.00420 0.00419 2.05368 A44 2.09971 -0.00074 0.00000 -0.00462 -0.00463 2.09508 A45 1.99888 0.00022 0.00000 0.00098 0.00098 1.99986 A46 2.07271 0.00124 0.00000 0.00491 0.00491 2.07762 A47 2.21158 -0.00146 0.00000 -0.00587 -0.00587 2.20571 A48 2.05018 -0.00024 0.00000 -0.00117 -0.00117 2.04901 A49 2.11160 -0.00010 0.00000 -0.00081 -0.00082 2.11078 A50 2.12140 0.00035 0.00000 0.00199 0.00198 2.12339 A51 2.06914 -0.00046 0.00000 -0.00201 -0.00201 2.06713 A52 2.12319 -0.00012 0.00000 -0.00118 -0.00118 2.12201 A53 2.09086 0.00058 0.00000 0.00319 0.00319 2.09405 A54 1.93030 -0.00143 0.00000 -0.00586 -0.00586 1.92444 A55 2.14337 0.00046 0.00000 0.00130 0.00130 2.14467 A56 2.20950 0.00098 0.00000 0.00455 0.00455 2.21406 A57 1.92428 -0.00005 0.00000 -0.00117 -0.00117 1.92311 A58 2.10812 -0.00019 0.00000 -0.00074 -0.00074 2.10738 A59 2.25077 0.00024 0.00000 0.00190 0.00190 2.25267 A60 2.07046 -0.00020 0.00000 -0.00076 -0.00076 2.06970 A61 2.08724 -0.00048 0.00000 -0.00188 -0.00188 2.08537 A62 2.12548 0.00067 0.00000 0.00264 0.00264 2.12812 A63 2.12927 -0.00125 0.00000 -0.00504 -0.00504 2.12423 A64 2.08134 0.00115 0.00000 0.00454 0.00454 2.08588 A65 2.07257 0.00011 0.00000 0.00050 0.00050 2.07307 A66 2.00623 -0.00197 0.00000 -0.00827 -0.00827 1.99796 A67 2.12190 0.00079 0.00000 0.00296 0.00296 2.12486 A68 2.15505 0.00117 0.00000 0.00531 0.00531 2.16035 A69 2.10991 -0.00015 0.00000 -0.00054 -0.00054 2.10937 A70 2.09909 0.00031 0.00000 0.00172 0.00172 2.10081 A71 2.07415 -0.00016 0.00000 -0.00117 -0.00117 2.07298 A72 2.10794 0.00037 0.00000 0.00175 0.00175 2.10969 A73 2.06872 0.00066 0.00000 0.00437 0.00437 2.07308 A74 2.10653 -0.00103 0.00000 -0.00611 -0.00611 2.10042 A75 2.09334 -0.00052 0.00000 -0.00218 -0.00218 2.09116 A76 2.10213 -0.00039 0.00000 -0.00299 -0.00299 2.09914 A77 2.08771 0.00092 0.00000 0.00517 0.00517 2.09287 A78 2.09493 -0.00096 0.00000 -0.00426 -0.00426 2.09067 A79 2.10090 0.00003 0.00000 -0.00069 -0.00069 2.10022 A80 2.08735 0.00093 0.00000 0.00495 0.00495 2.09230 A81 2.08767 0.00115 0.00000 0.00473 0.00473 2.09240 A82 2.09576 -0.00034 0.00000 -0.00141 -0.00141 2.09435 A83 2.09976 -0.00082 0.00000 -0.00332 -0.00332 2.09643 A84 3.14028 0.00004 0.00000 0.00250 0.00250 3.14278 A85 3.14113 -0.00001 0.00000 -0.00037 -0.00037 3.14075 D1 0.00636 -0.00003 0.00000 -0.00054 -0.00054 0.00582 D2 3.12720 -0.00015 0.00000 -0.01010 -0.01009 3.11712 D3 -0.00496 0.00005 0.00000 0.00242 0.00242 -0.00254 D4 3.13121 0.00003 0.00000 0.00126 0.00126 3.13246 D5 -2.77200 -0.00048 0.00000 -0.02771 -0.02772 -2.79972 D6 -0.69278 -0.00050 0.00000 -0.02461 -0.02462 -0.71739 D7 1.43309 -0.00039 0.00000 -0.02711 -0.02711 1.40598 D8 3.10663 -0.00005 0.00000 -0.00129 -0.00131 3.10532 D9 0.00209 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-0.00408 3.14087 D28 -0.00806 0.00000 0.00000 -0.00026 -0.00025 -0.00831 D29 3.13937 -0.00000 0.00000 0.00023 0.00023 3.13961 D30 -0.89063 -0.00023 0.00000 -0.05295 -0.05296 -0.94359 D31 1.27010 0.00009 0.00000 -0.04185 -0.04184 1.22826 D32 -2.96283 0.00009 0.00000 -0.04429 -0.04429 -3.00711 D33 -2.96073 -0.00031 0.00000 -0.05588 -0.05589 -3.01661 D34 -0.80000 0.00002 0.00000 -0.04478 -0.04477 -0.84477 D35 1.25026 0.00002 0.00000 -0.04721 -0.04722 1.20304 D36 1.20527 -0.00054 0.00000 -0.05606 -0.05607 1.14920 D37 -2.91718 -0.00021 0.00000 -0.04496 -0.04496 -2.96214 D38 -0.86692 -0.00021 0.00000 -0.04740 -0.04740 -0.91433 D39 1.16834 -0.00069 0.00000 -0.05513 -0.05513 1.11321 D40 -0.91578 -0.00029 0.00000 -0.04893 -0.04893 -0.96471 D41 -3.01490 -0.00048 0.00000 -0.05048 -0.05048 -3.06538 D42 -3.06442 -0.00009 0.00000 -0.04782 -0.04783 -3.11225 D43 1.13464 0.00030 0.00000 -0.04163 -0.04163 1.09301 D44 -0.96447 0.00012 0.00000 -0.04318 -0.04318 -1.00766 D45 -0.96076 -0.00024 0.00000 -0.04900 -0.04900 -1.00976 D46 -3.04488 0.00015 0.00000 -0.04281 -0.04280 -3.08768 D47 1.13919 -0.00003 0.00000 -0.04435 -0.04436 1.09484 D48 -3.07681 -0.00008 0.00000 -0.07982 -0.07982 3.12655 D49 0.07491 -0.00007 0.00000 -0.07901 -0.07901 -0.00410 D50 1.14769 -0.00052 0.00000 -0.08383 -0.08383 1.06386 D51 -1.98377 -0.00051 0.00000 -0.08302 -0.08302 -2.06678 D52 -0.96431 -0.00031 0.00000 -0.08332 -0.08332 -1.04763 D53 2.18741 -0.00030 0.00000 -0.08251 -0.08251 2.10491 D54 1.12185 0.00028 0.00000 0.01078 0.01079 1.13264 D55 -0.97865 0.00015 0.00000 0.00848 0.00848 -0.97017 D56 -3.07135 0.00038 0.00000 0.01244 0.01244 -3.05891 D57 -1.06745 -0.00025 0.00000 -0.00169 -0.00169 -1.06914 D58 3.11524 -0.00038 0.00000 -0.00400 -0.00400 3.11124 D59 1.02254 -0.00015 0.00000 -0.00004 -0.00004 1.02250 D60 -3.12021 0.00006 0.00000 0.00467 0.00467 -3.11554 D61 1.06248 -0.00007 0.00000 0.00236 0.00236 1.06484 D62 -1.03023 0.00015 0.00000 0.00633 0.00632 -1.02390 D63 1.94184 -0.00015 0.00000 -0.00079 -0.00079 1.94105 D64 -1.22312 -0.00029 0.00000 -0.01161 -0.01162 -1.23473 D65 -2.16959 0.00041 0.00000 0.01115 0.01116 -2.15843 D66 0.94864 0.00026 0.00000 0.00034 0.00034 0.94898 D67 -0.09707 -0.00007 0.00000 0.00191 0.00192 -0.09515 D68 3.02116 -0.00022 0.00000 -0.00890 -0.00891 3.01226 D69 0.00439 -0.00018 0.00000 -0.00785 -0.00785 -0.00345 D70 -3.13710 -0.00002 0.00000 -0.00092 -0.00092 -3.13802 D71 3.13625 -0.00019 0.00000 -0.00862 -0.00862 3.12763 D72 -0.00524 -0.00003 0.00000 -0.00169 -0.00169 -0.00693 D73 3.13626 0.00003 0.00000 0.00147 0.00147 3.13773 D74 0.00402 -0.00008 0.00000 -0.00376 -0.00377 0.00025 D75 0.00411 0.00005 0.00000 0.00224 0.00224 0.00635 D76 -3.12813 -0.00007 0.00000 -0.00299 -0.00300 -3.13113 D77 -3.13913 0.00016 0.00000 0.00720 0.00720 -3.13193 D78 0.00272 0.00013 0.00000 0.00585 0.00585 0.00857 D79 0.00236 0.00001 0.00000 0.00042 0.00043 0.00278 D80 -3.13897 -0.00002 0.00000 -0.00093 -0.00093 -3.13990 D81 -0.00025 -0.00003 0.00000 -0.00154 -0.00154 -0.00179 D82 -3.14158 -0.00003 0.00000 -0.00128 -0.00128 3.14033 D83 3.13173 0.00009 0.00000 0.00388 0.00387 3.13560 D84 -0.00960 0.00009 0.00000 0.00414 0.00413 -0.00547 D85 0.00291 -0.00007 0.00000 -0.00385 -0.00386 -0.00095 D86 -3.13269 -0.00004 0.00000 -0.00256 -0.00256 -3.13525 D87 3.13710 0.00000 0.00000 0.00026 0.00025 3.13734 D88 0.00150 0.00003 0.00000 0.00155 0.00154 0.00304 D89 -3.02721 0.00000 0.00000 -0.00069 -0.00069 -3.02790 D90 0.11558 -0.00001 0.00000 -0.00110 -0.00110 0.11448 D91 0.12207 -0.00007 0.00000 -0.00494 -0.00494 0.11713 D92 -3.01833 -0.00007 0.00000 -0.00535 -0.00535 -3.02368 D93 3.14127 0.00002 0.00000 0.00070 0.00070 -3.14121 D94 0.00189 0.00001 0.00000 0.00039 0.00039 0.00229 D95 -0.00058 0.00005 0.00000 0.00207 0.00207 0.00148 D96 -3.13996 0.00004 0.00000 0.00175 0.00175 -3.13820 D97 3.14093 -0.00000 0.00000 -0.00017 -0.00017 3.14076 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00275 D99 -0.00092 -0.00001 0.00000 -0.00042 -0.00042 -0.00134 D100 3.13843 -0.00000 0.00000 -0.00010 -0.00010 3.13833 D101 -3.13456 -0.00002 0.00000 -0.00091 -0.00090 -3.13547 D102 0.01698 -0.00006 0.00000 -0.00259 -0.00259 0.01439 D103 0.00584 -0.00001 0.00000 -0.00050 -0.00050 0.00534 D104 -3.12580 -0.00005 0.00000 -0.00219 -0.00219 -3.12799 D105 3.13535 0.00003 0.00000 0.00133 0.00133 3.13669 D106 -0.00447 0.00003 0.00000 0.00157 0.00157 -0.00290 D107 -0.00508 0.00002 0.00000 0.00094 0.00094 -0.00414 D108 3.13828 0.00003 0.00000 0.00118 0.00118 3.13946 D109 -0.00258 -0.00001 0.00000 -0.00031 -0.00031 -0.00289 D110 -3.13971 -0.00002 0.00000 -0.00078 -0.00078 -3.14049 D111 3.12920 0.00003 0.00000 0.00137 0.00137 3.13057 D112 -0.00793 0.00002 0.00000 0.00090 0.00090 -0.00703 D113 0.00108 -0.00001 0.00000 -0.00058 -0.00058 0.00050 D114 -3.13950 0.00000 0.00000 0.00006 0.00006 -3.13943 D115 3.14088 -0.00002 0.00000 -0.00081 -0.00081 3.14006 D116 0.00029 -0.00000 0.00000 -0.00017 -0.00017 0.00013 D117 -0.00151 0.00001 0.00000 0.00067 0.00067 -0.00084 D118 -3.14105 -0.00000 0.00000 -0.00008 -0.00008 -3.14113 D119 3.13566 0.00002 0.00000 0.00112 0.00112 3.13678 D120 -0.00388 0.00001 0.00000 0.00037 0.00037 -0.00351 D121 0.00226 -0.00000 0.00000 -0.00023 -0.00023 0.00203 D122 -3.14140 0.00001 0.00000 0.00052 0.00052 -3.14088 D123 -3.14034 -0.00002 0.00000 -0.00088 -0.00088 -3.14121 D124 -0.00081 -0.00000 0.00000 -0.00012 -0.00012 -0.00093 Item Value Threshold Converged? Maximum Force 0.003603 0.000002 NO RMS Force 0.000620 0.000001 NO Maximum Displacement 0.466508 0.000006 NO RMS Displacement 0.078408 0.000004 NO Predicted change in Energy=-3.533083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763046 -1.699797 2.600961 2 9 0 -3.564399 -1.276385 1.706191 3 9 0 -6.991869 -1.168015 -1.477225 4 8 0 -0.877060 0.287511 -1.226433 5 7 0 -2.111963 2.061958 0.714255 6 7 0 1.539517 -1.016245 0.256790 7 7 0 -1.727547 2.751164 -0.383442 8 7 0 -3.434067 3.803615 0.641081 9 7 0 8.623387 0.962057 -1.709612 10 6 0 -1.569642 -0.209994 -0.109673 11 6 0 -0.896226 -1.559533 0.304823 12 6 0 -1.463203 0.810900 1.048760 13 6 0 -3.040713 -0.470838 -0.462958 14 6 0 -0.826525 -2.531646 -0.876496 15 6 0 0.473453 -1.376811 0.903786 16 6 0 -3.965397 -0.984271 0.447270 17 6 0 -3.520071 -0.208538 -1.749250 18 6 0 2.650235 -0.965135 1.070490 19 6 0 -5.293585 -1.227454 0.138790 20 6 0 -4.844620 -0.435740 -2.109601 21 6 0 -3.129718 2.702783 1.310857 22 6 0 2.415393 -1.306212 2.379902 23 6 0 -5.711633 -0.942188 -1.153152 24 6 0 3.940666 -0.562008 0.492263 25 6 0 -2.554119 3.784918 -0.387615 26 6 0 5.131162 -0.619407 1.233240 27 6 0 3.991675 -0.105836 -0.834403 28 6 0 6.335854 -0.228501 0.673275 29 6 0 5.191326 0.286558 -1.405708 30 6 0 6.373111 0.228608 -0.653216 31 6 0 7.613808 0.632292 -1.234954 32 1 0 -1.534934 -1.992249 1.080933 33 1 0 -0.405704 1.013700 1.235671 34 1 0 -1.922357 0.430906 1.960845 35 1 0 -0.172990 -2.133868 -1.654054 36 1 0 -1.820726 -2.695611 -1.299909 37 1 0 -0.430634 -3.495099 -0.545168 38 1 0 -1.075073 1.242055 -1.289045 39 1 0 -2.818625 0.181651 -2.478043 40 1 0 -5.974094 -1.625992 0.881798 41 1 0 -5.204550 -0.226958 -3.110907 42 1 0 -3.602746 2.341074 2.213371 43 1 0 3.107366 -1.340730 3.209458 44 1 0 -2.510416 4.545414 -1.155508 45 1 0 5.123454 -0.979768 2.256619 46 1 0 3.072463 -0.063398 -1.407376 47 1 0 7.250595 -0.277750 1.254411 48 1 0 5.220293 0.639629 -2.431315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439220 0.000000 3 F 8.777989 4.679041 0.000000 4 O 4.613923 4.274090 6.290655 0.000000 5 N 5.096678 3.773333 6.248903 2.905154 0.000000 6 N 2.562281 5.312099 8.707146 3.120829 4.797699 7 N 5.909380 4.895074 6.653526 2.739261 1.351933 8 N 7.193360 5.192095 6.470107 4.731689 2.187849 9 N 9.351549 12.853812 15.761581 9.536612 11.060410 10 C 3.874078 2.900623 5.673496 1.405109 2.476839 11 C 2.836389 3.027070 6.362849 2.399308 3.841984 12 C 3.697176 3.033810 6.392405 2.407073 1.448422 13 C 5.036519 2.372417 4.138408 2.416481 2.943376 14 C 3.912981 3.967607 6.342856 2.841242 5.028324 15 C 1.751738 4.118032 7.838612 3.021868 4.306441 16 C 5.244858 1.353149 3.591235 3.735845 3.575753 17 C 6.284368 3.616951 3.612198 2.739509 3.634113 18 C 2.538415 6.254812 9.975078 4.391673 5.654089 19 C 6.555012 2.334357 2.345038 4.864632 4.612386 20 C 7.431901 4.111681 2.355165 4.128512 4.656186 21 C 6.016700 4.022315 6.137808 4.164835 1.342540 22 C 1.712900 6.017699 10.168240 5.136716 5.883528 23 C 7.522553 3.591398 1.339786 4.989050 5.046753 24 C 3.979754 7.636096 11.125037 5.185179 6.600666 25 C 7.072289 5.569693 6.738874 3.968375 2.092418 26 C 4.703014 8.733160 12.434447 6.555244 7.740925 27 C 4.976593 8.057236 11.053492 4.900305 6.659735 28 C 6.077571 10.008996 13.532758 7.476717 8.752914 29 C 6.293541 9.422814 12.269928 6.071033 7.809246 30 C 6.766184 10.324046 13.462995 7.273034 8.787925 31 C 8.190593 11.715191 14.718207 8.497870 10.021676 32 H 2.770690 2.241013 6.082900 3.309689 4.111448 33 H 3.254697 3.929788 7.449648 2.609882 2.069309 34 H 3.487267 2.382434 6.330625 3.357372 2.061617 35 H 4.378325 4.850585 6.889213 2.557665 5.193598 36 H 4.783755 3.753829 5.394970 3.129683 5.174566 37 H 3.813936 4.451044 7.023806 3.869309 5.940866 38 H 5.212036 4.637965 6.391582 0.976874 2.400124 39 H 6.493420 4.493313 4.498800 2.312447 3.771696 40 H 6.953418 2.570696 2.609712 5.838312 5.342762 41 H 8.390882 5.195751 2.597887 4.747956 5.425412 42 H 5.961460 3.653042 6.117218 4.845486 2.132530 43 H 2.448476 6.839328 11.135051 6.180934 6.711611 44 H 7.989322 6.572180 7.268438 4.560989 3.134060 45 H 4.432851 8.710324 12.679041 7.052929 7.998890 46 H 4.906931 7.430584 10.125010 3.969207 5.991388 47 H 6.776703 10.870394 14.529355 8.516623 9.665583 48 H 7.117848 9.897519 12.382034 6.225226 8.104296 6 7 8 9 10 6 N 0.000000 7 N 5.027622 0.000000 8 N 6.936517 2.251557 0.000000 9 N 7.613254 10.587798 12.608823 0.000000 10 C 3.232832 2.977976 4.488738 10.384187 0.000000 11 C 2.496059 4.443750 5.942816 10.051835 1.564145 12 C 3.603055 2.426047 3.606501 10.458048 1.547747 13 C 4.668406 3.480234 4.432220 11.817723 1.535221 14 C 3.029675 5.381731 7.016969 10.109445 2.555447 15 C 1.298116 4.851963 6.494193 8.872518 2.561796 16 C 5.508302 4.433006 4.821175 12.919669 2.578631 17 C 5.502365 3.720002 4.671023 12.199813 2.548017 18 C 1.377830 5.923663 7.742358 6.864516 4.446390 19 C 6.837384 5.368311 5.387185 14.208894 3.868425 20 C 6.833301 4.780390 5.246717 13.546256 3.843977 21 C 6.061681 2.199789 1.324032 12.259235 3.596666 22 C 2.314918 6.423576 7.959272 7.772281 4.824954 23 C 7.387327 5.486916 5.561405 14.471648 4.333711 24 C 2.455055 6.623640 8.571318 5.394340 5.554253 25 C 6.342262 1.323588 1.353837 11.604003 4.123805 26 C 3.743107 7.811293 9.657997 4.832912 6.846298 27 C 2.834189 6.409003 8.520710 4.833130 5.609307 28 C 4.878407 8.661033 10.569312 3.511180 7.944194 29 C 4.218637 7.415532 9.537108 3.511083 6.901952 30 C 5.073599 8.488623 10.518394 2.591845 7.973401 31 C 6.468384 9.616424 11.646130 1.163312 9.290396 32 H 3.329270 4.968045 6.114918 10.941049 2.143637 33 H 2.977040 2.718010 4.160306 9.497465 2.159196 34 H 4.120998 3.304123 3.924564 11.178869 2.195952 35 H 2.798764 5.281538 7.152340 9.325454 2.834968 36 H 4.066302 5.524125 6.972105 11.073658 2.767309 37 H 3.266396 6.381531 7.981166 10.158615 3.504127 38 H 3.784918 1.877033 3.981436 9.711612 1.934932 39 H 5.282771 3.490015 4.819370 11.494310 2.706016 40 H 7.564177 6.228443 5.999193 15.049913 4.731519 41 H 7.579367 5.328961 5.784249 13.949525 4.713837 42 H 6.445360 3.229239 2.153967 12.913939 4.004747 43 H 3.358823 7.282096 8.709259 7.741226 5.845476 44 H 7.023432 2.104353 2.152006 11.709357 4.959105 45 H 4.104297 8.235654 9.935888 5.634821 7.140687 46 H 2.455054 5.657764 7.841230 5.652935 4.822308 47 H 5.844402 9.615815 11.454069 3.493867 8.925350 48 H 4.849324 7.544855 9.713309 3.493689 7.226001 11 12 13 14 15 11 C 0.000000 12 C 2.548305 0.000000 13 C 2.524593 2.533117 0.000000 14 C 1.531463 3.909551 3.052961 0.000000 15 C 1.506042 2.925361 3.877905 2.488573 0.000000 16 C 3.125865 3.137739 1.395410 3.741557 4.479496 17 C 3.595687 3.619229 1.397545 3.662475 4.934744 18 C 3.676539 4.480530 5.914617 4.281656 2.221632 19 C 4.413005 4.433369 2.451530 4.763019 5.819472 20 C 4.762581 4.792007 2.442692 4.696643 6.184499 21 C 4.916088 2.534795 3.636786 6.122782 5.458171 22 C 3.916241 4.614934 6.208768 4.755613 2.440294 23 C 5.069019 5.096164 2.798633 5.144628 6.532624 24 C 4.942237 5.603246 7.047014 5.336580 3.585362 25 C 5.638372 3.478226 4.284146 6.566778 6.121876 26 C 6.170510 6.750220 8.347377 6.603157 4.730376 27 C 5.225193 5.843150 7.051644 5.394569 4.124872 28 C 7.362770 7.876969 9.448268 7.681533 5.978252 29 C 6.587279 7.112110 8.320390 6.666098 5.509889 30 C 7.547088 8.040125 9.441690 7.713859 6.309326 31 C 8.921641 9.361591 10.739260 9.020988 7.719804 32 H 1.094321 2.804252 2.639254 2.150423 2.108023 33 H 2.780038 1.092872 3.468785 4.148231 2.568581 34 H 2.785175 1.089549 2.817567 4.245947 3.182000 35 H 2.165671 4.200180 3.522530 1.090840 2.744735 36 H 2.172681 4.235527 2.671792 1.092977 3.443656 37 H 2.164643 4.706212 3.995676 1.093046 2.721026 38 H 3.228203 2.408707 2.734988 3.804312 3.750320 39 H 3.804167 3.830334 2.129703 3.727653 4.970247 40 H 5.110975 5.129762 3.427459 5.514461 6.452398 41 H 5.657263 5.690137 3.428309 5.428746 7.048379 42 H 5.116888 2.876699 3.922432 6.402975 5.670369 43 H 4.951113 5.494382 7.214030 5.795585 3.500703 44 H 6.481400 4.461170 5.091524 7.279980 6.943840 45 H 6.354697 6.931772 8.620251 6.901231 4.859044 46 H 4.573897 5.231564 6.199101 4.645018 3.717711 47 H 8.301528 8.783947 10.435404 8.652206 6.874629 48 H 7.052274 7.537199 8.564566 7.002746 6.141777 16 17 18 19 20 16 C 0.000000 17 C 2.371662 0.000000 18 C 6.644950 6.826130 0.000000 19 C 1.385056 2.783566 8.002572 0.000000 20 C 2.758896 1.391368 8.158805 2.425622 0.000000 21 C 3.877952 4.241748 6.849763 4.637114 4.948813 22 C 6.674819 7.313311 1.373333 8.028520 8.580277 23 C 2.369063 2.386738 8.652511 1.387535 1.386721 24 C 7.917460 7.798199 1.470398 9.264942 9.163345 25 C 5.043204 4.328372 7.195442 5.736345 5.101528 26 C 9.137739 9.160125 2.510182 10.499662 10.522573 27 C 8.107363 7.567947 2.483238 9.403254 8.933928 28 C 10.331411 10.149300 3.779444 11.684496 11.523470 29 C 9.428367 8.732215 3.762371 10.705656 10.086495 30 C 10.467421 9.963305 4.272703 11.783853 11.331368 31 C 11.811908 11.177422 5.701219 13.112842 12.534677 32 H 2.706419 3.890030 4.309375 3.949684 4.853478 33 H 4.157509 4.483626 3.644425 5.487923 5.744188 34 H 2.909922 4.089790 4.863154 4.175550 5.085196 35 H 4.485475 3.862501 4.093858 5.500579 4.991522 36 H 3.252835 3.045523 5.348162 4.035603 3.860900 37 H 4.447892 4.668610 4.301491 5.409095 5.593783 38 H 4.040457 2.879934 4.931229 5.092448 4.206874 39 H 3.351406 1.084165 6.619339 3.867663 2.149785 40 H 2.153017 3.867017 8.651670 1.083507 3.411873 41 H 3.843130 2.166084 8.928978 3.401389 1.084322 42 H 3.782665 4.712720 7.164982 4.460630 5.285928 43 H 7.601363 8.354254 2.219285 8.945268 9.609656 44 H 5.938290 4.896120 7.871057 6.538137 5.583072 45 H 9.267199 9.557840 2.742977 10.633026 10.895978 46 H 7.336157 6.602987 2.670436 8.586991 7.956881 47 H 11.267170 11.181860 4.655065 12.629449 12.555308 48 H 9.762183 8.807869 4.630670 10.983309 10.127309 21 22 23 24 25 21 C 0.000000 22 C 6.925543 0.000000 23 C 5.101317 8.869247 0.000000 24 C 7.830662 2.538401 9.798918 0.000000 25 C 2.094550 7.633794 5.735980 7.864616 0.000000 26 C 8.904218 3.026869 11.106991 1.403432 9.004932 27 C 7.950139 3.775887 9.744499 1.403829 7.627910 28 C 9.929551 4.409541 12.206028 2.425061 9.811455 29 C 9.080618 4.957172 10.974885 2.426212 8.559612 30 C 10.014134 5.217184 12.151614 2.802496 9.613185 31 C 11.233496 6.621820 13.418385 4.231029 10.679129 32 H 4.963822 4.214624 4.851657 5.689843 6.047399 33 H 3.206073 3.827512 6.138799 4.682567 3.863987 34 H 2.653606 4.691404 5.093228 6.125165 4.142920 35 H 6.397353 4.863902 5.687493 4.898937 6.504281 36 H 6.137769 5.780670 4.270268 6.399827 6.585393 37 H 7.010251 4.631105 5.897114 5.365402 7.585029 38 H 3.621434 5.669056 5.127092 5.620083 3.076737 39 H 4.561650 7.294403 3.374588 7.420496 4.174133 40 H 5.197390 8.528193 2.162752 9.979292 6.525764 41 H 5.695639 9.453958 2.145109 9.835144 5.525961 42 H 1.081258 7.039064 5.153707 8.263967 3.154272 43 H 7.671759 1.080824 9.847128 2.946854 8.441778 44 H 3.140347 8.426401 6.353075 8.391505 1.081629 45 H 9.086830 2.730450 11.359008 2.164824 9.414847 46 H 7.314888 4.039778 8.831604 2.147328 6.892595 47 H 10.799891 5.069875 13.200651 3.408416 10.739364 48 H 9.379932 5.899285 11.119481 3.410085 8.631978 26 27 28 29 30 26 C 0.000000 27 C 2.416057 0.000000 28 C 1.384793 2.789859 0.000000 29 C 2.790777 1.385469 2.428457 0.000000 30 C 2.412526 2.411622 1.403537 1.402219 0.000000 31 C 3.717830 3.718215 2.452645 2.452980 1.428534 32 H 6.807696 6.145768 8.076280 7.524554 8.395037 33 H 5.772688 4.987535 6.878078 6.231561 7.080720 34 H 7.168312 6.563328 8.383955 7.871404 8.699944 35 H 6.226081 4.704166 7.170211 5.890332 7.030960 36 H 7.684804 6.380254 8.746993 7.620590 8.724004 37 H 6.508910 5.579209 7.611874 6.829925 7.756843 38 H 6.953007 5.262646 7.806092 6.339900 7.543660 39 H 8.809905 7.011732 9.690383 8.082093 9.371244 40 H 11.156318 10.226083 12.390775 11.556692 12.579717 41 H 11.218403 9.474582 12.144998 10.547305 11.844409 42 H 9.273955 8.541166 10.380288 9.729053 10.592335 43 H 2.919161 4.319697 4.253518 5.318902 5.296052 44 H 9.527602 8.000901 10.217201 8.804390 9.889598 45 H 1.085000 3.405745 2.131031 3.875671 3.389537 46 H 3.394148 1.083998 3.873770 2.147569 3.398280 47 H 2.146898 3.874694 1.084847 3.411050 2.159957 48 H 3.875832 2.148336 3.411247 1.085066 2.158602 31 32 33 34 35 31 C 0.000000 32 H 9.795459 0.000000 33 H 8.400121 3.214784 0.000000 34 H 10.059430 2.606918 1.779259 0.000000 35 H 8.274147 3.058611 4.279234 4.765065 0.000000 36 H 10.004479 2.498961 4.710673 4.518623 1.776516 37 H 9.067756 2.474316 4.847811 4.890690 1.774530 38 H 8.710419 4.035962 2.621906 3.455088 3.513380 39 H 10.515893 4.363487 4.506236 4.535322 3.611091 40 H 13.935982 4.458693 6.172534 4.670305 6.351480 41 H 12.983367 5.844131 6.592488 6.076861 5.574525 42 H 11.858413 4.933149 3.597068 2.556603 6.837054 43 H 6.629754 5.148402 4.666994 5.476846 5.919759 44 H 10.854435 6.978128 4.756107 5.194867 7.094006 45 H 4.581668 6.836774 5.965554 7.191727 6.684132 46 H 4.597557 5.580345 4.499275 6.044624 3.857546 47 H 2.675263 8.952939 7.764477 9.227366 8.186204 48 H 2.675864 8.055790 6.725961 8.387615 6.114239 36 37 38 39 40 36 H 0.000000 37 H 1.772335 0.000000 38 H 4.007658 4.838313 0.000000 39 H 3.265339 4.791346 2.361810 0.000000 40 H 4.811902 6.021607 6.077718 4.951070 0.000000 41 H 4.563357 6.328826 4.746552 2.502022 4.300138 42 H 6.394289 7.192548 4.456893 5.223727 4.809782 43 H 6.815878 5.590703 6.663340 8.353603 9.379355 44 H 7.275229 8.327535 3.604195 4.570177 7.364369 45 H 7.988407 6.710051 7.478634 9.318935 11.201041 46 H 5.557283 4.979122 4.349743 5.992603 9.461618 47 H 9.729310 8.520040 8.837178 10.748556 13.298458 48 H 7.872729 7.251655 6.426456 8.052089 11.892185 41 42 43 44 45 41 H 0.000000 42 H 6.124419 0.000000 43 H 10.501212 7.718385 0.000000 44 H 5.818718 4.171527 9.233585 0.000000 45 H 11.663821 9.336832 2.258939 10.022286 0.000000 46 H 8.452083 7.965532 4.790403 7.243833 4.297809 47 H 13.198076 11.205929 4.703029 11.151141 2.453972 48 H 10.482851 10.115040 6.340710 8.754810 4.960700 46 47 48 46 H 0.000000 47 H 4.958613 0.000000 48 H 2.481103 4.306771 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699115 0.0627972 0.0595461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.3338572456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.80D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.011075 -0.011863 -0.011440 Rot= 0.999999 0.000877 0.000191 -0.000746 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3530. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1363 790. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3530. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2738 1502. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1794.20859919 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 0.000129176 -0.000027694 -0.000345371 2 9 -0.000655152 0.001252318 -0.000146076 3 9 -0.000769557 -0.000157846 -0.000198996 4 8 0.000685572 -0.002728003 0.000099716 5 7 -0.000543620 0.000628408 0.000100950 6 7 0.000838528 0.000453565 -0.000494737 7 7 -0.000298856 0.000160198 -0.000433966 8 7 -0.000864722 0.001538035 0.000121042 9 7 0.000164245 0.000017104 -0.000020875 10 6 -0.000123603 -0.001099998 -0.000310515 11 6 -0.000019519 0.000603302 0.000156900 12 6 0.000754428 -0.000691938 -0.000631948 13 6 -0.000140237 0.000180477 -0.000266218 14 6 0.000211985 0.000421547 0.000152288 15 6 -0.000425368 -0.000050108 0.000469841 16 6 0.000240675 -0.000330938 0.000852788 17 6 0.000259614 0.000555327 0.000757402 18 6 -0.000197213 -0.000240193 -0.000491081 19 6 -0.000459764 -0.000022239 -0.000271967 20 6 -0.000561025 0.000019335 -0.000139999 21 6 0.000747324 -0.000082947 -0.001308427 22 6 -0.000217794 0.000005351 0.000271107 23 6 0.001241598 0.000263152 0.000394786 24 6 -0.000360749 0.000064836 -0.000286555 25 6 -0.000605821 -0.001017030 0.001842924 26 6 -0.000110762 -0.000022074 0.000035446 27 6 -0.000144984 -0.000344154 0.000819019 28 6 0.000234478 0.000133303 -0.000294674 29 6 0.000293861 0.000150079 -0.000269774 30 6 -0.000010279 -0.000110961 0.000340992 31 6 -0.000147175 0.000032639 -0.000109710 32 1 0.000649058 -0.000007968 -0.000506806 33 1 0.000025851 -0.000000072 0.000380204 34 1 -0.000534773 -0.000223572 0.000224036 35 1 0.000045834 -0.000101986 -0.000308077 36 1 0.000098354 -0.000033796 -0.000016758 37 1 0.000082375 -0.000020183 -0.000048882 38 1 0.000952883 0.001339158 0.000288363 39 1 -0.000364001 -0.000502227 -0.000378607 40 1 0.000065924 -0.000033872 -0.000012718 41 1 0.000121447 0.000005198 0.000049241 42 1 0.000009978 0.000111279 -0.000126635 43 1 -0.000172969 0.000021451 0.000033949 44 1 -0.000049815 -0.000144274 0.000146334 45 1 0.000049318 0.000044223 -0.000079484 46 1 -0.000033628 0.000044831 -0.000125156 47 1 -0.000063444 -0.000006308 -0.000024905 48 1 -0.000027674 -0.000044737 0.000111591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728003 RMS 0.000514487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002425261 RMS 0.000566535 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.07D-04 DEPred=-3.53D-04 R=-3.03D-01 Trust test=-3.03D-01 RLast= 2.94D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00251 0.00356 0.00664 0.00702 Eigenvalues --- 0.01058 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01693 0.01693 0.01773 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02169 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02260 0.02267 0.02273 0.02362 0.02424 Eigenvalues --- 0.02485 0.02528 0.02563 0.03672 0.04627 Eigenvalues --- 0.04831 0.05027 0.05431 0.05598 0.05672 Eigenvalues --- 0.05770 0.06427 0.06918 0.09252 0.12702 Eigenvalues --- 0.14593 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 0.16919 Eigenvalues --- 0.16964 0.17992 0.18409 0.21466 0.22048 Eigenvalues --- 0.22362 0.22717 0.23325 0.23605 0.23754 Eigenvalues --- 0.23935 0.24057 0.24564 0.24659 0.24991 Eigenvalues --- 0.24997 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26364 0.27344 0.27920 0.29053 Eigenvalues --- 0.29326 0.29577 0.31870 0.33162 0.34184 Eigenvalues --- 0.34440 0.34441 0.34457 0.34726 0.34832 Eigenvalues --- 0.35319 0.35393 0.35403 0.35441 0.35482 Eigenvalues --- 0.35505 0.35598 0.35729 0.35830 0.35857 Eigenvalues --- 0.35938 0.38597 0.40884 0.41544 0.42307 Eigenvalues --- 0.42721 0.42986 0.44299 0.45290 0.45323 Eigenvalues --- 0.46577 0.46621 0.47153 0.47383 0.47567 Eigenvalues --- 0.47614 0.48003 0.48128 0.48770 0.51785 Eigenvalues --- 0.52086 0.53363 0.55079 0.56319 0.58035 Eigenvalues --- 0.60728 0.64889 1.25819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.00410200D-04. DidBck=T Rises=T En-DIIS coefs: 0.46595 0.53405 Iteration 1 RMS(Cart)= 0.06851095 RMS(Int)= 0.00116829 Iteration 2 RMS(Cart)= 0.00213459 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31030 -0.00039 0.00155 -0.00347 -0.00192 3.30838 R2 3.23691 -0.00034 0.00173 -0.00374 -0.00201 3.23491 R3 2.55708 -0.00060 0.00176 -0.00382 -0.00206 2.55502 R4 2.53183 0.00081 -0.00210 0.00459 0.00249 2.53431 R5 2.65527 0.00001 -0.00295 0.00562 0.00267 2.65794 R6 1.84603 0.00110 -0.00003 0.00094 0.00091 1.84693 R7 2.55478 -0.00053 -0.00155 0.00257 0.00102 2.55580 R8 2.73712 0.00168 -0.00066 0.00308 0.00242 2.73954 R9 2.53703 0.00014 0.00201 -0.00371 -0.00170 2.53533 R10 2.45308 0.00068 -0.00200 0.00425 0.00224 2.45533 R11 2.60372 -0.00034 -0.00164 0.00285 0.00121 2.60493 R12 2.50122 0.00045 0.00080 -0.00121 -0.00041 2.50081 R13 2.50206 -0.00014 -0.00323 0.00604 0.00281 2.50487 R14 2.55838 -0.00080 -0.00158 0.00238 0.00080 2.55918 R15 2.19834 0.00016 -0.00064 0.00128 0.00063 2.19897 R16 2.95581 -0.00074 -0.00133 0.00137 0.00004 2.95585 R17 2.92482 0.00030 -0.00081 0.00198 0.00117 2.92599 R18 2.90115 0.00062 -0.00023 0.00133 0.00110 2.90225 R19 2.89405 0.00002 -0.00052 0.00101 0.00049 2.89454 R20 2.84601 -0.00034 -0.00125 0.00193 0.00069 2.84669 R21 2.06797 -0.00073 0.00091 -0.00263 -0.00172 2.06625 R22 2.06523 0.00009 0.00038 -0.00061 -0.00023 2.06499 R23 2.05895 0.00049 0.00069 -0.00073 -0.00004 2.05891 R24 2.63694 0.00058 -0.00050 0.00149 0.00100 2.63794 R25 2.64098 -0.00001 -0.00074 0.00142 0.00068 2.64166 R26 2.06139 0.00021 -0.00009 0.00042 0.00033 2.06172 R27 2.06543 -0.00008 0.00012 -0.00032 -0.00020 2.06522 R28 2.06556 0.00003 0.00020 -0.00034 -0.00014 2.06542 R29 2.61738 0.00019 -0.00012 0.00040 0.00028 2.61766 R30 2.62930 0.00019 -0.00030 0.00074 0.00043 2.62974 R31 2.04877 -0.00016 0.00013 -0.00043 -0.00030 2.04847 R32 2.59522 0.00032 0.00013 0.00000 0.00013 2.59536 R33 2.77865 -0.00020 -0.00026 0.00026 0.00000 2.77865 R34 2.62206 -0.00037 -0.00002 -0.00031 -0.00033 2.62174 R35 2.04753 -0.00004 -0.00021 0.00036 0.00015 2.04768 R36 2.62052 -0.00031 -0.00014 -0.00003 -0.00017 2.62035 R37 2.04907 -0.00008 -0.00022 0.00032 0.00010 2.04917 R38 2.04328 -0.00015 0.00010 -0.00036 -0.00027 2.04302 R39 2.04246 -0.00008 -0.00038 0.00063 0.00025 2.04271 R40 2.65210 0.00010 -0.00126 0.00249 0.00123 2.65333 R41 2.65285 -0.00053 -0.00166 0.00266 0.00100 2.65386 R42 2.04398 -0.00020 -0.00043 0.00059 0.00016 2.04414 R43 2.61688 0.00024 0.00027 -0.00030 -0.00003 2.61684 R44 2.05035 -0.00009 0.00052 -0.00110 -0.00058 2.04978 R45 2.61816 0.00030 0.00050 -0.00069 -0.00019 2.61797 R46 2.04846 0.00010 0.00058 -0.00099 -0.00041 2.04805 R47 2.65230 -0.00027 -0.00130 0.00224 0.00093 2.65323 R48 2.05006 -0.00007 0.00009 -0.00025 -0.00016 2.04990 R49 2.64981 -0.00007 -0.00089 0.00163 0.00074 2.65055 R50 2.05048 -0.00012 -0.00002 -0.00011 -0.00013 2.05035 R51 2.69954 0.00008 0.00138 -0.00254 -0.00116 2.69838 A1 1.56287 -0.00003 -0.00169 0.00312 0.00143 1.56430 A2 1.87235 0.00076 0.00115 -0.00022 0.00093 1.87328 A3 2.09495 0.00217 0.00044 0.00277 0.00322 2.09817 A4 1.91032 -0.00065 -0.00101 0.00081 -0.00020 1.91012 A5 2.27733 -0.00152 0.00048 -0.00345 -0.00297 2.27437 A6 1.95842 -0.00039 0.00084 -0.00217 -0.00133 1.95709 A7 1.79584 -0.00052 -0.00272 0.00428 0.00156 1.79740 A8 1.79619 -0.00156 -0.00382 0.00438 0.00056 1.79675 A9 1.87957 -0.00238 -0.00342 -0.00057 -0.00399 1.87558 A10 1.90438 0.00161 0.00032 0.00341 0.00373 1.90810 A11 1.92791 0.00095 0.00272 -0.00064 0.00208 1.92999 A12 1.91894 0.00030 0.00011 -0.00104 -0.00092 1.91801 A13 1.90385 0.00196 0.00070 0.00344 0.00414 1.90799 A14 1.92858 -0.00243 -0.00050 -0.00451 -0.00501 1.92358 A15 1.94212 -0.00002 -0.00236 0.00390 0.00156 1.94368 A16 1.97389 -0.00023 -0.00304 0.00433 0.00131 1.97520 A17 1.85233 0.00031 0.00180 -0.00095 0.00085 1.85317 A18 1.92027 -0.00004 -0.00138 0.00139 0.00002 1.92029 A19 1.89930 0.00001 0.00402 -0.00676 -0.00275 1.89656 A20 1.87206 -0.00001 0.00151 -0.00279 -0.00129 1.87077 A21 1.94557 0.00217 0.00115 0.00217 0.00331 1.94888 A22 1.88876 0.00010 0.00306 -0.00082 0.00222 1.89098 A23 1.88159 -0.00147 -0.00152 -0.00409 -0.00561 1.87598 A24 1.89331 -0.00028 -0.00181 0.00626 0.00444 1.89775 A25 1.94715 -0.00080 -0.00193 -0.00082 -0.00274 1.94441 A26 1.90638 0.00028 0.00123 -0.00288 -0.00164 1.90474 A27 2.15003 -0.00026 0.00096 -0.00227 -0.00133 2.14869 A28 2.10433 0.00059 -0.00088 0.00264 0.00174 2.10607 A29 2.02878 -0.00032 -0.00008 -0.00027 -0.00036 2.02842 A30 1.92371 0.00034 -0.00355 0.00765 0.00410 1.92781 A31 1.93120 0.00004 0.00018 -0.00026 -0.00008 1.93112 A32 1.92002 -0.00001 0.00100 -0.00195 -0.00095 1.91907 A33 1.90026 -0.00018 0.00077 -0.00189 -0.00112 1.89914 A34 1.89705 -0.00016 0.00059 -0.00152 -0.00094 1.89611 A35 1.89089 -0.00003 0.00109 -0.00223 -0.00114 1.88976 A36 1.98050 0.00023 0.00075 -0.00099 -0.00024 1.98026 A37 2.10982 -0.00033 0.00056 -0.00166 -0.00109 2.10873 A38 2.19242 0.00010 -0.00118 0.00236 0.00118 2.19361 A39 2.08281 0.00024 0.00010 0.00019 0.00028 2.08309 A40 2.04147 -0.00026 -0.00013 -0.00018 -0.00033 2.04114 A41 2.15889 0.00002 0.00004 0.00003 0.00007 2.15896 A42 2.13442 0.00013 -0.00025 0.00073 0.00048 2.13490 A43 2.05368 0.00046 -0.00224 0.00548 0.00324 2.05692 A44 2.09508 -0.00059 0.00247 -0.00621 -0.00374 2.09134 A45 1.99986 0.00012 -0.00052 0.00117 0.00065 2.00051 A46 2.07762 -0.00019 -0.00262 0.00468 0.00206 2.07968 A47 2.20571 0.00007 0.00313 -0.00585 -0.00271 2.20299 A48 2.04901 0.00000 0.00062 -0.00121 -0.00059 2.04843 A49 2.11078 -0.00004 0.00044 -0.00092 -0.00049 2.11030 A50 2.12339 0.00004 -0.00106 0.00214 0.00107 2.12446 A51 2.06713 0.00002 0.00107 -0.00209 -0.00102 2.06612 A52 2.12201 -0.00011 0.00063 -0.00144 -0.00081 2.12120 A53 2.09405 0.00009 -0.00170 0.00353 0.00182 2.09587 A54 1.92444 0.00136 0.00313 -0.00352 -0.00038 1.92406 A55 2.14467 -0.00060 -0.00070 0.00033 -0.00037 2.14430 A56 2.21406 -0.00077 -0.00243 0.00317 0.00073 2.21479 A57 1.92311 0.00007 0.00062 -0.00114 -0.00052 1.92259 A58 2.10738 -0.00018 0.00040 -0.00115 -0.00076 2.10662 A59 2.25267 0.00011 -0.00102 0.00229 0.00128 2.25395 A60 2.06970 -0.00008 0.00041 -0.00086 -0.00045 2.06925 A61 2.08537 -0.00007 0.00100 -0.00198 -0.00098 2.08439 A62 2.12812 0.00015 -0.00141 0.00285 0.00143 2.12955 A63 2.12423 0.00027 0.00269 -0.00467 -0.00197 2.12226 A64 2.08588 -0.00012 -0.00242 0.00443 0.00200 2.08788 A65 2.07307 -0.00015 -0.00027 0.00024 -0.00003 2.07304 A66 1.99796 0.00136 0.00442 -0.00597 -0.00155 1.99641 A67 2.12486 -0.00065 -0.00158 0.00186 0.00028 2.12514 A68 2.16035 -0.00071 -0.00283 0.00410 0.00127 2.16162 A69 2.10937 0.00008 0.00029 -0.00040 -0.00011 2.10926 A70 2.10081 0.00001 -0.00092 0.00181 0.00089 2.10170 A71 2.07298 -0.00009 0.00062 -0.00139 -0.00077 2.07221 A72 2.10969 0.00013 -0.00093 0.00200 0.00106 2.11075 A73 2.07308 0.00003 -0.00233 0.00457 0.00224 2.07532 A74 2.10042 -0.00016 0.00327 -0.00657 -0.00331 2.09711 A75 2.09116 0.00000 0.00116 -0.00219 -0.00103 2.09013 A76 2.09914 -0.00002 0.00160 -0.00309 -0.00149 2.09765 A77 2.09287 0.00002 -0.00276 0.00528 0.00252 2.09540 A78 2.09067 0.00002 0.00228 -0.00432 -0.00204 2.08863 A79 2.10022 -0.00003 0.00037 -0.00077 -0.00040 2.09982 A80 2.09230 0.00002 -0.00264 0.00508 0.00244 2.09474 A81 2.09240 -0.00008 -0.00253 0.00468 0.00215 2.09455 A82 2.09435 0.00012 0.00075 -0.00123 -0.00048 2.09388 A83 2.09643 -0.00004 0.00178 -0.00345 -0.00167 2.09476 A84 3.14278 -0.00013 -0.00133 -0.00056 -0.00189 3.14088 A85 3.14075 0.00003 0.00020 0.00036 0.00056 3.14131 D1 0.00582 0.00005 0.00029 0.00080 0.00109 0.00691 D2 3.11712 0.00004 0.00539 -0.00902 -0.00364 3.11348 D3 -0.00254 -0.00009 -0.00129 0.00034 -0.00095 -0.00349 D4 3.13246 -0.00005 -0.00067 0.00008 -0.00060 3.13187 D5 -2.79972 0.00123 0.01480 -0.00851 0.00630 -2.79342 D6 -0.71739 0.00111 0.01315 -0.00817 0.00497 -0.71242 D7 1.40598 -0.00025 0.01448 -0.01197 0.00251 1.40849 D8 3.10532 0.00008 0.00070 0.00080 0.00152 3.10684 D9 -0.00338 0.00015 0.00292 -0.00287 0.00006 -0.00332 D10 -1.00028 -0.00042 -0.00094 0.00004 -0.00090 -1.00118 D11 1.08035 0.00060 -0.00052 0.00852 0.00799 1.08835 D12 3.14028 0.00018 0.00176 0.00244 0.00420 -3.13870 D13 2.10053 -0.00046 -0.00373 0.00473 0.00100 2.10153 D14 -2.10203 0.00056 -0.00331 0.01320 0.00990 -2.09213 D15 -0.04209 0.00014 -0.00102 0.00713 0.00611 -0.03599 D16 -0.00157 -0.00020 -0.00309 0.00236 -0.00073 -0.00229 D17 -3.13708 -0.00002 -0.00348 0.00594 0.00246 -3.13462 D18 -3.10571 -0.00022 -0.00056 -0.00199 -0.00254 -3.10826 D19 0.04196 -0.00004 -0.00095 0.00159 0.00065 0.04260 D20 -0.00737 0.00000 0.00081 -0.00170 -0.00089 -0.00826 D21 -3.11697 0.00003 -0.00460 0.00876 0.00416 -3.11281 D22 0.00544 -0.00008 -0.00188 0.00202 0.00014 0.00558 D23 -3.13311 -0.00001 0.00011 -0.00004 0.00008 -3.13303 D24 0.00736 -0.00005 -0.00189 0.00251 0.00062 0.00799 D25 -3.14041 -0.00003 -0.00165 0.00262 0.00098 -3.13943 D26 0.00565 0.00015 0.00177 -0.00074 0.00103 0.00669 D27 3.14087 -0.00004 0.00218 -0.00451 -0.00232 3.13855 D28 -0.00831 -0.00006 0.00013 -0.00117 -0.00104 -0.00935 D29 3.13961 -0.00008 -0.00013 -0.00127 -0.00140 3.13821 D30 -0.94359 0.00017 0.02828 -0.03578 -0.00749 -0.95108 D31 1.22826 -0.00007 0.02234 -0.02757 -0.00523 1.22303 D32 -3.00711 -0.00002 0.02365 -0.02919 -0.00554 -3.01265 D33 -3.01661 -0.00053 0.02985 -0.03896 -0.00911 -3.02572 D34 -0.84477 -0.00078 0.02391 -0.03075 -0.00685 -0.85161 D35 1.20304 -0.00072 0.02522 -0.03237 -0.00716 1.19589 D36 1.14920 0.00103 0.02995 -0.03493 -0.00498 1.14422 D37 -2.96214 0.00079 0.02401 -0.02672 -0.00271 -2.96485 D38 -0.91433 0.00084 0.02532 -0.02834 -0.00303 -0.91736 D39 1.11321 0.00205 0.02944 0.02979 0.05923 1.17244 D40 -0.96471 0.00080 0.02613 0.02551 0.05163 -0.91308 D41 -3.06538 0.00113 0.02696 0.02550 0.05246 -3.01292 D42 -3.11225 0.00029 0.02554 0.03051 0.05606 -3.05619 D43 1.09301 -0.00096 0.02223 0.02623 0.04845 1.14147 D44 -1.00766 -0.00063 0.02306 0.02623 0.04929 -0.95837 D45 -1.00976 0.00137 0.02617 0.03124 0.05742 -0.95234 D46 -3.08768 0.00012 0.02286 0.02696 0.04981 -3.03787 D47 1.09484 0.00044 0.02369 0.02695 0.05064 1.14548 D48 3.12655 0.00040 0.04263 0.03256 0.07520 -3.08144 D49 -0.00410 -0.00002 0.04220 0.02113 0.06333 0.05923 D50 1.06386 0.00156 0.04477 0.03154 0.07631 1.14017 D51 -2.06678 0.00113 0.04434 0.02011 0.06444 -2.00235 D52 -1.04763 0.00145 0.04449 0.03344 0.07794 -0.96969 D53 2.10491 0.00103 0.04406 0.02201 0.06607 2.17098 D54 1.13264 -0.00026 -0.00576 0.00579 0.00003 1.13266 D55 -0.97017 -0.00028 -0.00453 0.00332 -0.00121 -0.97138 D56 -3.05891 -0.00026 -0.00664 0.00750 0.00085 -3.05805 D57 -1.06914 0.00008 0.00090 -0.00376 -0.00285 -1.07199 D58 3.11124 0.00006 0.00214 -0.00623 -0.00409 3.10715 D59 1.02250 0.00009 0.00002 -0.00205 -0.00203 1.02047 D60 -3.11554 0.00011 -0.00249 0.00279 0.00029 -3.11525 D61 1.06484 0.00009 -0.00126 0.00031 -0.00095 1.06389 D62 -1.02390 0.00012 -0.00338 0.00449 0.00112 -1.02279 D63 1.94105 0.00016 0.00042 0.00061 0.00104 1.94208 D64 -1.23473 0.00014 0.00620 -0.01054 -0.00434 -1.23907 D65 -2.15843 -0.00007 -0.00596 0.01006 0.00409 -2.15434 D66 0.94898 -0.00009 -0.00018 -0.00110 -0.00128 0.94770 D67 -0.09515 -0.00009 -0.00102 0.00110 0.00008 -0.09507 D68 3.01226 -0.00010 0.00476 -0.01006 -0.00530 3.00696 D69 -0.00345 0.00054 0.00419 -0.00046 0.00375 0.00029 D70 -3.13802 -0.00019 0.00049 -0.00655 -0.00605 3.13912 D71 3.12763 0.00096 0.00460 0.01054 0.01514 -3.14041 D72 -0.00693 0.00023 0.00090 0.00444 0.00534 -0.00158 D73 3.13773 0.00013 -0.00079 0.00600 0.00522 -3.14024 D74 0.00025 0.00045 0.00201 0.00709 0.00913 0.00937 D75 0.00635 -0.00027 -0.00120 -0.00466 -0.00586 0.00049 D76 -3.13113 0.00006 0.00160 -0.00356 -0.00195 -3.13308 D77 -3.13193 -0.00076 -0.00385 -0.00712 -0.01096 3.14029 D78 0.00857 -0.00061 -0.00312 -0.00552 -0.00864 -0.00008 D79 0.00278 -0.00004 -0.00023 -0.00116 -0.00138 0.00140 D80 -3.13990 0.00010 0.00050 0.00044 0.00094 -3.13897 D81 -0.00179 0.00012 0.00082 0.00166 0.00248 0.00070 D82 3.14033 0.00016 0.00068 0.00231 0.00299 -3.13987 D83 3.13560 -0.00021 -0.00207 0.00057 -0.00148 3.13412 D84 -0.00547 -0.00017 -0.00220 0.00121 -0.00098 -0.00645 D85 -0.00095 0.00011 0.00206 -0.00138 0.00068 -0.00027 D86 -3.13525 0.00007 0.00137 -0.00107 0.00029 -3.13496 D87 3.13734 0.00004 -0.00013 0.00088 0.00075 3.13809 D88 0.00304 -0.00001 -0.00082 0.00119 0.00037 0.00341 D89 -3.02790 -0.00007 0.00037 -0.00267 -0.00230 -3.03020 D90 0.11448 -0.00008 0.00059 -0.00322 -0.00264 0.11185 D91 0.11713 0.00001 0.00264 -0.00502 -0.00238 0.11475 D92 -3.02368 0.00000 0.00286 -0.00557 -0.00271 -3.02639 D93 -3.14121 -0.00001 -0.00038 0.00070 0.00032 -3.14089 D94 0.00229 -0.00012 -0.00021 -0.00217 -0.00238 -0.00009 D95 0.00148 -0.00015 -0.00110 -0.00092 -0.00202 -0.00053 D96 -3.13820 -0.00026 -0.00094 -0.00378 -0.00472 3.14027 D97 3.14076 -0.00003 0.00009 -0.00097 -0.00088 3.13988 D98 -0.00275 0.00008 -0.00008 0.00192 0.00184 -0.00091 D99 -0.00134 -0.00007 0.00022 -0.00161 -0.00138 -0.00272 D100 3.13833 0.00004 0.00005 0.00128 0.00134 3.13967 D101 -3.13547 -0.00001 0.00048 -0.00107 -0.00059 -3.13605 D102 0.01439 -0.00001 0.00138 -0.00279 -0.00141 0.01298 D103 0.00534 -0.00000 0.00027 -0.00052 -0.00025 0.00509 D104 -3.12799 -0.00000 0.00117 -0.00224 -0.00108 -3.12906 D105 3.13669 0.00001 -0.00071 0.00148 0.00077 3.13746 D106 -0.00290 0.00001 -0.00084 0.00171 0.00087 -0.00203 D107 -0.00414 0.00000 -0.00050 0.00095 0.00045 -0.00369 D108 3.13946 0.00000 -0.00063 0.00118 0.00055 3.14001 D109 -0.00289 0.00000 0.00016 -0.00029 -0.00013 -0.00301 D110 -3.14049 0.00000 0.00042 -0.00072 -0.00031 -3.14080 D111 3.13057 0.00000 -0.00073 0.00142 0.00069 3.13126 D112 -0.00703 0.00001 -0.00048 0.00099 0.00051 -0.00653 D113 0.00050 0.00000 0.00031 -0.00056 -0.00025 0.00025 D114 -3.13943 -0.00000 -0.00003 -0.00003 -0.00006 -3.13950 D115 3.14006 0.00000 0.00043 -0.00079 -0.00035 3.13971 D116 0.00013 -0.00000 0.00009 -0.00025 -0.00016 -0.00004 D117 -0.00084 0.00000 -0.00036 0.00068 0.00032 -0.00052 D118 -3.14113 0.00001 0.00004 0.00011 0.00015 -3.14097 D119 3.13678 -0.00000 -0.00060 0.00109 0.00049 3.13727 D120 -0.00351 0.00001 -0.00020 0.00052 0.00032 -0.00318 D121 0.00203 -0.00000 0.00012 -0.00026 -0.00013 0.00189 D122 -3.14088 -0.00001 -0.00028 0.00032 0.00004 -3.14084 D123 -3.14121 0.00000 0.00047 -0.00080 -0.00033 -3.14154 D124 -0.00093 -0.00000 0.00007 -0.00022 -0.00016 -0.00109 Item Value Threshold Converged? Maximum Force 0.002425 0.000002 NO RMS Force 0.000567 0.000001 NO Maximum Displacement 0.424435 0.000006 NO RMS Displacement 0.068833 0.000004 NO Predicted change in Energy=-4.220263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.778072 -1.685419 2.589334 2 9 0 -3.597410 -1.081903 1.736104 3 9 0 -6.984423 -1.123116 -1.491351 4 8 0 -0.854812 0.295338 -1.238368 5 7 0 -2.167299 2.048206 0.734395 6 7 0 1.558081 -1.011022 0.243874 7 7 0 -1.851343 2.763967 -0.368801 8 7 0 -3.562606 3.733590 0.725113 9 7 0 8.666195 0.914932 -1.699048 10 6 0 -1.554974 -0.198243 -0.122815 11 6 0 -0.881450 -1.546698 0.295102 12 6 0 -1.455292 0.822283 1.037371 13 6 0 -3.026726 -0.454413 -0.479206 14 6 0 -0.814793 -2.525297 -0.881367 15 6 0 0.489276 -1.364384 0.892703 16 6 0 -3.974164 -0.880265 0.453348 17 6 0 -3.487441 -0.265169 -1.785371 18 6 0 2.668763 -0.964205 1.058962 19 6 0 -5.304781 -1.112223 0.146019 20 6 0 -4.813368 -0.485389 -2.145879 21 6 0 -3.189025 2.638900 1.372484 22 6 0 2.431545 -1.300773 2.369185 23 6 0 -5.701173 -0.906463 -1.167492 24 6 0 3.963340 -0.570076 0.483806 25 6 0 -2.719742 3.761973 -0.334505 26 6 0 5.149975 -0.631627 1.231843 27 6 0 4.024351 -0.119358 -0.844863 28 6 0 6.359968 -0.250408 0.676695 29 6 0 5.228734 0.263363 -1.412516 30 6 0 6.405671 0.200662 -0.652119 31 6 0 7.651000 0.594177 -1.229401 32 1 0 -1.518287 -1.977194 1.072703 33 1 0 -0.402802 1.067049 1.200013 34 1 0 -1.874707 0.419246 1.958635 35 1 0 -0.163511 -2.135534 -1.665096 36 1 0 -1.810118 -2.691992 -1.300778 37 1 0 -0.419291 -3.486963 -0.544670 38 1 0 -1.046222 1.251619 -1.302478 39 1 0 -2.771947 0.057630 -2.532989 40 1 0 -6.002879 -1.440185 0.907109 41 1 0 -5.156720 -0.336066 -3.163563 42 1 0 -3.612507 2.249796 2.287949 43 1 0 3.122009 -1.337190 3.200086 44 1 0 -2.735017 4.529887 -1.096198 45 1 0 5.135347 -0.986659 2.256685 46 1 0 3.109911 -0.072414 -1.424667 47 1 0 7.270328 -0.303021 1.264221 48 1 0 5.263857 0.611867 -2.439421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.498563 0.000000 3 F 8.787747 4.678677 0.000000 4 O 4.608797 4.273888 6.296677 0.000000 5 N 5.104505 3.584163 6.181902 2.947366 0.000000 6 N 2.562110 5.367575 8.717680 3.118601 4.845405 7 N 5.954949 4.719120 6.535904 2.800599 1.352473 8 N 7.189051 4.920598 6.341068 4.796768 2.188031 9 N 9.347435 12.891223 15.784126 9.552262 11.161119 10 C 3.874344 2.899652 5.675139 1.406523 2.481187 11 C 2.834918 3.109495 6.373155 2.396943 3.843140 12 C 3.699333 2.950054 6.383596 2.411895 1.449703 13 C 5.040615 2.372134 4.139440 2.419848 2.911108 14 C 3.910036 4.083809 6.356298 2.843419 5.035563 15 C 1.750721 4.182358 7.848446 3.017070 4.327612 16 C 5.272044 1.352059 3.592004 3.738221 3.452491 17 C 6.272938 3.616619 3.612673 2.746655 3.666565 18 C 2.537105 6.303752 9.985657 4.390872 5.706791 19 C 6.580231 2.333325 2.345698 4.868262 4.492025 20 C 7.424723 4.111468 2.355543 4.135610 4.660124 21 C 5.993189 3.760768 6.062950 4.213951 1.341640 22 C 1.711839 6.066053 10.178200 5.134409 5.919255 23 C 7.530015 3.589911 1.341102 4.993652 4.983524 24 C 3.977835 7.680831 11.138250 5.189356 6.671052 25 C 7.103352 5.340493 6.587101 4.038873 2.093976 26 C 4.697531 8.773469 12.445921 6.558862 7.808423 27 C 4.978412 8.104266 11.073328 4.912541 6.747513 28 C 6.072480 10.048040 13.547502 7.484541 8.831831 29 C 6.294518 9.467014 12.291857 6.086122 7.905454 30 C 6.762706 10.363889 13.481517 7.284728 8.878719 31 C 8.186357 11.752880 14.738159 8.511065 10.117792 32 H 2.767412 2.358898 6.097742 3.308421 4.091396 33 H 3.301629 3.887275 7.440295 2.597221 2.071937 34 H 3.444507 2.295795 6.355351 3.358031 2.058613 35 H 4.380566 4.946711 6.897826 2.563031 5.222682 36 H 4.779633 3.874203 5.410279 3.136980 5.170976 37 H 3.808047 4.592024 7.041657 3.869973 5.943874 38 H 5.205808 4.602919 6.398224 0.977354 2.457686 39 H 6.471402 4.495006 4.497124 2.325501 3.873473 40 H 6.990802 2.569412 2.610857 5.841036 5.187521 41 H 8.374863 5.195619 2.599276 4.755151 5.460354 42 H 5.903722 3.377126 6.085183 4.884639 2.131383 43 H 2.447105 6.881788 11.144298 6.179007 6.746653 44 H 8.034610 6.344907 7.083081 4.635384 3.135620 45 H 4.425468 8.748778 12.686813 7.052724 8.053349 46 H 4.914413 7.483160 10.149088 3.986098 6.083381 47 H 6.768777 10.905827 14.541790 8.522845 9.740523 48 H 7.119562 9.941122 12.406827 6.243463 8.207208 6 7 8 9 10 6 N 0.000000 7 N 5.123484 0.000000 8 N 6.997454 2.250608 0.000000 9 N 7.616399 10.761371 12.781430 0.000000 10 C 3.238237 2.987145 4.495428 10.401729 0.000000 11 C 2.498177 4.468030 5.937587 10.059513 1.564167 12 C 3.615392 2.429880 3.607490 10.485279 1.548367 13 C 4.674731 3.428073 4.390549 11.835858 1.535804 14 C 3.031457 5.414192 7.021746 10.118939 2.557039 15 C 1.299303 4.910516 6.514228 8.875498 2.563224 16 C 5.537753 4.296827 4.640139 12.947363 2.578681 17 C 5.489210 3.722789 4.722103 12.211100 2.550099 18 C 1.378468 6.030682 7.810934 6.863452 4.452330 19 C 6.864306 5.216907 5.181932 14.237339 3.868939 20 C 6.825142 4.742353 5.254215 13.559468 3.846085 21 C 6.093497 2.199342 1.325518 12.367402 3.599364 22 C 2.315997 6.508595 7.998601 7.767286 4.828868 23 C 7.395922 5.378769 5.448441 14.492112 4.334039 24 C 2.457086 6.756724 8.672925 5.393232 5.563994 25 C 6.435509 1.323370 1.354258 11.815548 4.133378 26 C 3.744559 7.944216 9.758122 4.831747 6.854141 27 C 2.839525 6.562315 8.652858 4.831781 5.626406 28 C 4.880982 8.809378 10.692616 3.510108 7.955390 29 C 4.223906 7.580887 9.690180 3.510382 6.920628 30 C 5.076427 8.650380 10.665124 2.591566 7.988188 31 C 6.470770 9.784843 11.807667 1.163647 9.306042 32 H 3.329337 4.966636 6.075616 10.943979 2.143659 33 H 3.012913 2.727449 4.161770 9.522311 2.162946 34 H 4.095132 3.303819 3.918604 11.168481 2.194529 35 H 2.805810 5.341748 7.191214 9.341853 2.840404 36 H 4.068953 5.535140 6.961577 11.087004 2.769744 37 H 3.265285 6.415281 7.976789 10.161463 3.504771 38 H 3.780627 1.951197 4.074738 9.726339 1.937145 39 H 5.253773 3.585455 4.975244 11.500501 2.712091 40 H 7.602117 6.044675 5.723286 15.083778 4.731493 41 H 7.560076 5.324136 5.850222 13.956461 4.715689 42 H 6.445631 3.228682 2.155595 12.978619 4.004762 43 H 3.360275 7.368220 8.747707 7.733795 5.849191 44 H 7.136397 2.104390 2.153176 11.975766 4.969425 45 H 4.104733 8.353096 10.014032 5.633007 7.144509 46 H 2.464384 5.811536 7.976822 5.649994 4.844770 47 H 5.845694 9.761048 11.573129 3.494684 8.934248 48 H 4.854546 7.716545 9.882604 3.495126 7.247026 11 12 13 14 15 11 C 0.000000 12 C 2.548005 0.000000 13 C 2.528803 2.529696 0.000000 14 C 1.531724 3.911277 3.056622 0.000000 15 C 1.506405 2.929809 3.882325 2.489105 0.000000 16 C 3.167657 3.095879 1.395939 3.803842 4.511064 17 C 3.572376 3.644181 1.397905 3.615031 4.918804 18 C 3.677879 4.494422 5.921523 4.282178 2.222149 19 C 4.447117 4.399476 2.452174 4.817914 5.847411 20 C 4.748130 4.808301 2.443531 4.663562 6.174434 21 C 4.899478 2.533422 3.608834 6.114389 5.457689 22 C 3.916406 4.624781 6.214691 4.754394 2.440585 23 C 5.077283 5.086992 2.798348 5.155502 6.540317 24 C 4.945846 5.621981 7.057038 5.340145 3.587094 25 C 5.653115 3.481761 4.230023 6.592242 6.171172 26 C 6.171947 6.766182 8.355688 6.605308 4.730123 27 C 5.234855 5.869922 7.068497 5.404368 4.131099 28 C 7.366418 7.896774 9.459796 7.686344 5.979350 29 C 6.597471 7.140766 8.338998 6.677048 5.515982 30 C 7.553319 8.064460 9.456697 7.721302 6.311859 31 C 8.928055 9.386951 10.755285 9.028948 7.722019 32 H 1.093413 2.800408 2.646256 2.147954 2.106714 33 H 2.807070 1.092748 3.466929 4.172149 2.608085 34 H 2.760225 1.089530 2.834343 4.226034 3.147373 35 H 2.168994 4.209596 3.525691 1.091015 2.750116 36 H 2.172776 4.235915 2.676168 1.092870 3.443997 37 H 2.164125 4.705927 3.999920 1.092972 2.719720 38 H 3.226451 2.413827 2.740568 3.807360 3.744335 39 H 3.761109 3.881462 2.131930 3.637282 4.938934 40 H 5.158966 5.080972 3.427988 5.593956 6.492613 41 H 5.630802 5.717534 3.428798 5.371544 7.027660 42 H 5.083648 2.873207 3.913187 6.377561 5.642130 43 H 4.950809 5.503848 7.219656 5.793813 3.500863 44 H 6.503561 4.464991 5.030807 7.314987 7.006726 45 H 6.353212 6.942299 8.624838 6.900649 4.856861 46 H 4.589344 5.263382 6.220782 4.659948 3.729224 47 H 8.302856 8.800807 10.444701 8.655128 6.873659 48 H 7.064121 7.568310 8.585636 7.015648 6.148596 16 17 18 19 20 16 C 0.000000 17 C 2.372152 0.000000 18 C 6.671004 6.817457 0.000000 19 C 1.385207 2.783971 8.027003 0.000000 20 C 2.759740 1.391598 8.153683 2.426356 0.000000 21 C 3.720991 4.300549 6.884355 4.477897 4.977805 22 C 6.699281 7.305286 1.373403 8.051631 8.575512 23 C 2.368621 2.386135 8.661192 1.387363 1.386630 24 C 7.943621 7.794631 1.470399 9.290107 9.162588 25 C 4.872850 4.348822 7.301677 5.538151 5.069954 26 C 9.160665 9.156573 2.509364 10.521972 10.521339 27 C 8.138831 7.571845 2.485143 9.433999 8.940464 28 C 10.355717 10.150539 3.778972 11.708574 11.526733 29 C 9.459527 8.740141 3.764117 10.736676 10.096646 30 C 10.494352 9.968697 4.271907 11.810816 11.338818 31 C 11.838499 11.185368 5.699811 13.139857 12.544555 32 H 2.760106 3.870037 4.307867 3.993051 4.841725 33 H 4.135718 4.494699 3.685159 5.467131 5.749621 34 H 2.891771 4.133633 4.833887 4.170897 5.128463 35 H 4.537023 3.815919 4.100522 5.546166 4.957348 36 H 3.323012 2.989601 5.349205 4.098971 3.821361 37 H 4.519739 4.618749 4.297909 5.475807 5.557088 38 H 4.025008 2.914340 4.928224 5.081458 4.233191 39 H 3.353085 1.084004 6.599059 3.867931 2.147585 40 H 2.152927 3.867498 8.686023 1.083585 3.412815 41 H 3.844039 2.165856 8.914172 3.402598 1.084375 42 H 3.646071 4.788802 7.162023 4.330684 5.346225 43 H 7.622927 8.347984 2.220127 8.965976 9.605993 44 H 5.762492 4.902414 8.001912 6.322989 5.529408 45 H 9.286901 9.550458 2.742095 10.652087 10.890857 46 H 7.373172 6.610016 2.675502 8.622952 7.966745 47 H 11.288460 11.181728 4.653353 12.650634 12.556979 48 H 9.794671 8.819421 4.632191 11.016038 10.141035 21 22 23 24 25 21 C 0.000000 22 C 6.935794 0.000000 23 C 5.033087 8.877199 0.000000 24 C 7.889461 2.536724 9.810339 0.000000 25 C 2.096505 7.712139 5.601527 8.006239 0.000000 26 C 8.958518 3.021782 11.116643 1.404083 9.148202 27 C 8.034763 3.776622 9.762656 1.404361 7.797948 28 C 10.000774 4.404577 12.218942 2.425535 9.978119 29 C 9.179219 4.957020 10.995062 2.427319 8.751037 30 C 10.104564 5.213085 12.168278 2.801667 9.800866 31 C 11.333880 6.616900 13.436379 4.229586 10.880628 32 H 4.918288 4.211839 4.864306 5.689905 6.030072 33 H 3.203670 3.873896 6.129646 4.717661 3.871120 34 H 2.645349 4.655193 5.115860 6.102186 4.140821 35 H 6.416840 4.868939 5.694201 4.909108 6.563945 36 H 6.120958 5.778912 4.283245 6.404693 6.588989 37 H 6.990930 4.625715 5.911444 5.364089 7.608109 38 H 3.697509 5.664863 5.132651 5.621841 3.168520 39 H 4.699961 7.276874 3.372599 7.406697 4.307925 40 H 4.977276 8.561344 2.163297 10.013081 6.275591 41 H 5.770439 9.440537 2.146178 9.825150 5.544038 42 H 1.081118 7.010257 5.124896 8.282516 3.156101 43 H 7.679751 1.080955 9.854431 2.945247 8.521787 44 H 3.142665 8.526361 6.193308 8.565863 1.081712 45 H 9.122590 2.724311 11.364928 2.165697 9.537620 46 H 7.406204 4.045041 8.854206 2.149017 7.062282 47 H 10.865757 5.062635 13.211253 3.408304 10.903283 48 H 9.491611 5.899396 11.142487 3.410804 8.836950 26 27 28 29 30 26 C 0.000000 27 C 2.417055 0.000000 28 C 1.384774 2.790594 0.000000 29 C 2.792820 1.385368 2.430731 0.000000 30 C 2.412217 2.410445 1.404030 1.402610 0.000000 31 C 3.716913 3.716125 2.452201 2.451600 1.427919 32 H 6.804527 6.152191 8.074993 7.531182 8.396855 33 H 5.806879 5.018841 6.909748 6.259826 7.108890 34 H 7.139938 6.553517 8.360722 7.864339 8.684956 35 H 6.235954 4.719740 7.182859 5.907183 7.045430 36 H 7.687793 6.392757 8.753402 7.634923 8.734265 37 H 6.505817 5.583622 7.610872 6.835077 7.758236 38 H 6.954297 5.272542 7.811841 6.353254 7.553687 39 H 8.798061 7.005053 9.684463 8.081379 9.369461 40 H 11.186839 10.264470 12.422103 11.594476 12.613313 41 H 11.208698 9.471822 12.140388 10.549083 11.844168 42 H 9.284345 8.587724 10.406605 9.788100 10.639870 43 H 2.912807 4.319600 4.246525 5.317533 5.290265 44 H 9.707425 8.207783 10.426558 9.040166 10.123812 45 H 1.084695 3.406776 2.130288 3.877411 3.388893 46 H 3.395824 1.083779 3.874310 2.145299 3.396091 47 H 2.145910 3.875349 1.084763 3.413769 2.161871 48 H 3.877811 2.147948 3.413965 1.084998 2.160388 31 32 33 34 35 31 C 0.000000 32 H 9.797319 0.000000 33 H 8.425520 3.244677 0.000000 34 H 10.046555 2.579697 1.778105 0.000000 35 H 8.289013 3.058762 4.303794 4.752527 0.000000 36 H 10.015825 2.495899 4.729153 4.506413 1.775862 37 H 9.069407 2.470443 4.876804 4.862432 1.774017 38 H 8.722342 4.036033 2.590467 3.466135 3.519016 39 H 10.517844 4.325874 4.535094 4.594616 3.516695 40 H 13.968955 4.519664 6.142709 4.648118 6.418564 41 H 12.986302 5.820434 6.603731 6.130173 5.515036 42 H 11.915512 4.871348 3.589527 2.545449 6.837635 43 H 6.622861 5.144678 4.712213 5.439985 5.924693 44 H 11.107516 6.966108 4.764772 5.193217 7.166876 45 H 4.580431 6.830360 6.000447 7.155855 6.691650 46 H 4.593905 5.593322 4.530615 6.044408 3.876798 47 H 2.677316 8.948703 7.794751 9.199757 8.197620 48 H 2.676362 8.064473 6.750088 8.386840 6.132220 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.016915 4.839573 0.000000 39 H 3.162891 4.696013 2.432672 0.000000 40 H 4.901126 6.121554 6.057766 4.951429 0.000000 41 H 4.496677 6.263385 4.783364 2.497952 4.301794 42 H 6.367797 7.150578 4.524748 5.362236 4.608313 43 H 6.813160 5.584400 6.659517 8.339808 9.409141 44 H 7.283737 8.362813 3.693456 4.697532 7.094640 45 H 7.987690 6.704709 7.475916 9.303592 11.228852 46 H 5.575323 4.988868 4.363649 5.986780 9.505310 47 H 9.733494 8.517031 8.841372 10.742260 13.326616 48 H 7.890064 7.258695 6.443525 8.055437 11.931031 41 42 43 44 45 41 H 0.000000 42 H 6.228182 0.000000 43 H 10.489787 7.684541 0.000000 44 H 5.815164 4.173878 9.337312 0.000000 45 H 11.650280 9.327410 2.250868 10.179230 0.000000 46 H 8.451654 8.022909 4.794595 7.446626 4.300068 47 H 13.192342 11.225017 4.693147 11.359379 2.451630 48 H 10.488631 10.189243 6.339588 9.007614 4.962379 46 47 48 46 H 0.000000 47 H 4.959069 0.000000 48 H 2.477388 4.310441 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740635 0.0620757 0.0593400 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3088.5667217340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.004416 0.012254 0.002250 Rot= 1.000000 -0.000531 -0.000007 0.000672 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3538. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2850 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3538. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3310 2882. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1794.20880954 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000470769 -0.000067523 0.000084449 2 9 0.000152751 -0.000403706 0.000131068 3 9 0.000114180 -0.000041957 0.000081984 4 8 0.000053817 0.000610889 0.000514816 5 7 0.000800359 0.000992928 -0.001346984 6 7 0.000422427 0.000239772 0.000313226 7 7 0.001422047 -0.002043787 -0.001027632 8 7 -0.001174361 0.000522036 0.000916761 9 7 -0.000521763 -0.000151301 0.000207195 10 6 -0.000176210 -0.000121543 0.000310276 11 6 -0.000112299 0.000825675 -0.000770433 12 6 0.000390166 0.000041353 -0.000455678 13 6 -0.000179500 0.000436939 -0.000311459 14 6 0.000148318 0.000235017 0.000090675 15 6 0.000543587 0.000284034 -0.000044049 16 6 0.000191649 0.000136376 -0.000105911 17 6 0.000343893 -0.000214377 0.000426767 18 6 -0.000418021 -0.000082659 -0.000818753 19 6 -0.000235032 -0.000024268 -0.000366178 20 6 -0.000169401 -0.000129912 0.000241310 21 6 -0.000036900 0.001765613 -0.001877928 22 6 -0.000174751 -0.000000934 0.000208450 23 6 -0.000079038 0.000086362 -0.000042831 24 6 -0.000028615 0.000119178 -0.000465852 25 6 -0.000258785 -0.002114595 0.002858952 26 6 -0.000374627 0.000182409 -0.000574810 27 6 -0.000369038 -0.000449579 0.001038311 28 6 -0.000323914 0.000178676 -0.000701853 29 6 0.000455774 -0.000136712 0.000714698 30 6 -0.000012988 -0.000052406 0.000219420 31 6 0.001084546 0.000292967 -0.000397495 32 1 -0.000633094 -0.000146268 0.000406214 33 1 0.000281688 -0.000199874 -0.000051631 34 1 -0.000003067 -0.000048658 0.000042230 35 1 0.000075403 0.000131184 0.000006402 36 1 0.000001344 0.000013594 0.000028248 37 1 0.000160251 -0.000059424 -0.000021057 38 1 -0.000481664 -0.000694581 0.000348964 39 1 0.000159368 0.000022609 0.000050129 40 1 0.000050665 0.000035600 -0.000109203 41 1 0.000025013 -0.000006567 0.000175101 42 1 -0.000254603 0.000201562 -0.000103857 43 1 -0.000197409 0.000038599 -0.000117517 44 1 -0.000060060 -0.000117578 0.000284016 45 1 -0.000043289 -0.000057118 0.000064637 46 1 -0.000367519 -0.000090200 0.000053790 47 1 0.000111695 0.000088208 -0.000244299 48 1 0.000167775 -0.000026054 0.000137322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858952 RMS 0.000563725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440129 RMS 0.000485078 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-04 DEPred=-4.22D-04 R= 4.98D-01 Trust test= 4.98D-01 RLast= 2.39D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00248 0.00289 0.00358 0.00699 0.00738 Eigenvalues --- 0.01032 0.01156 0.01249 0.01396 0.01676 Eigenvalues --- 0.01689 0.01693 0.01694 0.01755 0.01785 Eigenvalues --- 0.01968 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02292 0.02359 0.02458 Eigenvalues --- 0.02505 0.02530 0.02562 0.03730 0.04718 Eigenvalues --- 0.04829 0.05144 0.05473 0.05579 0.05669 Eigenvalues --- 0.05842 0.06427 0.06874 0.09284 0.12702 Eigenvalues --- 0.13899 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16150 0.16896 Eigenvalues --- 0.17029 0.18231 0.18719 0.21762 0.22186 Eigenvalues --- 0.22499 0.23016 0.23332 0.23627 0.23856 Eigenvalues --- 0.24026 0.24446 0.24640 0.24853 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25987 0.27104 0.27746 0.28984 0.29309 Eigenvalues --- 0.29387 0.30917 0.32214 0.33079 0.34417 Eigenvalues --- 0.34440 0.34454 0.34571 0.34729 0.34833 Eigenvalues --- 0.35314 0.35393 0.35402 0.35470 0.35485 Eigenvalues --- 0.35526 0.35606 0.35751 0.35826 0.35892 Eigenvalues --- 0.35999 0.39026 0.41006 0.41554 0.42290 Eigenvalues --- 0.42755 0.42923 0.44386 0.45320 0.45634 Eigenvalues --- 0.46592 0.46703 0.47246 0.47339 0.47583 Eigenvalues --- 0.47636 0.47998 0.48229 0.49384 0.51809 Eigenvalues --- 0.52345 0.53029 0.55316 0.56374 0.59427 Eigenvalues --- 0.61377 0.64642 1.25816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.23198550D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33021 0.24548 0.42431 Iteration 1 RMS(Cart)= 0.04448790 RMS(Int)= 0.00018398 Iteration 2 RMS(Cart)= 0.00055937 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30838 -0.00021 0.00252 -0.00302 -0.00050 3.30788 R2 3.23491 0.00007 0.00272 -0.00270 0.00002 3.23493 R3 2.55502 0.00023 0.00278 -0.00273 0.00005 2.55507 R4 2.53431 -0.00012 -0.00334 0.00342 0.00008 2.53440 R5 2.65794 -0.00093 -0.00413 0.00322 -0.00091 2.65703 R6 1.84693 -0.00061 -0.00063 0.00029 -0.00034 1.84659 R7 2.55580 -0.00199 -0.00191 0.00018 -0.00174 2.55407 R8 2.73954 -0.00081 -0.00215 0.00161 -0.00054 2.73900 R9 2.53533 0.00085 0.00273 -0.00202 0.00072 2.53605 R10 2.45533 -0.00045 -0.00309 0.00289 -0.00020 2.45513 R11 2.60493 -0.00109 -0.00211 0.00101 -0.00110 2.60383 R12 2.50081 0.00047 0.00091 -0.00048 0.00044 2.50124 R13 2.50487 -0.00198 -0.00445 0.00294 -0.00151 2.50336 R14 2.55918 -0.00045 -0.00179 0.00124 -0.00055 2.55863 R15 2.19897 -0.00058 -0.00093 0.00074 -0.00019 2.19878 R16 2.95585 -0.00165 -0.00108 -0.00211 -0.00320 2.95265 R17 2.92599 -0.00118 -0.00143 -0.00046 -0.00188 2.92411 R18 2.90225 -0.00038 -0.00092 0.00052 -0.00040 2.90185 R19 2.89454 -0.00027 -0.00074 0.00032 -0.00043 2.89411 R20 2.84669 -0.00055 -0.00145 0.00055 -0.00090 2.84580 R21 2.06625 0.00072 0.00187 -0.00112 0.00075 2.06700 R22 2.06499 0.00022 0.00046 -0.00014 0.00032 2.06531 R23 2.05891 0.00005 0.00057 -0.00037 0.00020 2.05912 R24 2.63794 -0.00010 -0.00107 0.00111 0.00005 2.63799 R25 2.64166 -0.00071 -0.00104 0.00033 -0.00072 2.64094 R26 2.06172 0.00008 -0.00029 0.00047 0.00018 2.06190 R27 2.06522 -0.00002 0.00023 -0.00028 -0.00005 2.06518 R28 2.06542 0.00011 0.00025 -0.00010 0.00015 2.06557 R29 2.61766 0.00020 -0.00029 0.00054 0.00025 2.61791 R30 2.62974 0.00009 -0.00053 0.00066 0.00013 2.62987 R31 2.04847 0.00008 0.00030 -0.00025 0.00005 2.04852 R32 2.59536 0.00039 0.00002 0.00042 0.00044 2.59580 R33 2.77865 -0.00025 -0.00020 -0.00018 -0.00039 2.77826 R34 2.62174 -0.00033 0.00021 -0.00061 -0.00041 2.62133 R35 2.04768 -0.00012 -0.00027 0.00010 -0.00017 2.04751 R36 2.62035 -0.00026 0.00001 -0.00033 -0.00033 2.62003 R37 2.04917 -0.00017 -0.00024 -0.00001 -0.00025 2.04892 R38 2.04302 -0.00007 0.00026 -0.00039 -0.00013 2.04288 R39 2.04271 -0.00022 -0.00047 0.00017 -0.00030 2.04241 R40 2.65333 -0.00041 -0.00183 0.00145 -0.00038 2.65295 R41 2.65386 -0.00124 -0.00199 0.00060 -0.00138 2.65247 R42 2.04414 -0.00028 -0.00045 0.00003 -0.00042 2.04372 R43 2.61684 0.00036 0.00024 0.00016 0.00040 2.61724 R44 2.04978 0.00008 0.00080 -0.00073 0.00007 2.04985 R45 2.61797 0.00055 0.00052 0.00007 0.00059 2.61856 R46 2.04805 0.00028 0.00074 -0.00035 0.00038 2.04843 R47 2.65323 -0.00083 -0.00166 0.00076 -0.00090 2.65233 R48 2.04990 -0.00004 0.00018 -0.00026 -0.00008 2.04983 R49 2.65055 -0.00044 -0.00120 0.00074 -0.00046 2.65009 R50 2.05035 -0.00013 0.00007 -0.00029 -0.00022 2.05013 R51 2.69838 0.00061 0.00187 -0.00118 0.00069 2.69907 A1 1.56430 -0.00054 -0.00230 0.00144 -0.00086 1.56343 A2 1.87328 -0.00112 0.00029 -0.00313 -0.00284 1.87044 A3 2.09817 -0.00142 -0.00180 -0.00002 -0.00182 2.09635 A4 1.91012 0.00068 -0.00067 0.00165 0.00097 1.91109 A5 2.27437 0.00073 0.00237 -0.00165 0.00072 2.27509 A6 1.95709 -0.00011 0.00156 -0.00215 -0.00059 1.95650 A7 1.79740 -0.00208 -0.00321 -0.00092 -0.00413 1.79327 A8 1.79675 -0.00198 -0.00341 -0.00136 -0.00476 1.79198 A9 1.87558 0.00044 -0.00004 -0.00125 -0.00130 1.87428 A10 1.90810 -0.00078 -0.00224 -0.00082 -0.00306 1.90504 A11 1.92999 -0.00006 0.00076 0.00017 0.00093 1.93092 A12 1.91801 -0.00020 0.00070 -0.00132 -0.00062 1.91739 A13 1.90799 -0.00021 -0.00222 0.00438 0.00216 1.91016 A14 1.92358 0.00079 0.00296 -0.00117 0.00179 1.92537 A15 1.94368 0.00038 -0.00292 0.00321 0.00031 1.94399 A16 1.97520 -0.00063 -0.00329 0.00017 -0.00311 1.97209 A17 1.85317 -0.00003 0.00086 -0.00015 0.00070 1.85388 A18 1.92029 0.00003 -0.00111 0.00032 -0.00076 1.91953 A19 1.89656 0.00005 0.00503 -0.00284 0.00219 1.89875 A20 1.87077 0.00021 0.00206 -0.00108 0.00099 1.87176 A21 1.94888 -0.00168 -0.00130 -0.00150 -0.00280 1.94609 A22 1.89098 0.00040 0.00095 -0.00086 0.00009 1.89107 A23 1.87598 0.00082 0.00255 -0.00054 0.00201 1.87799 A24 1.89775 0.00009 -0.00441 0.00324 -0.00117 1.89659 A25 1.94441 0.00058 0.00030 0.00121 0.00152 1.94593 A26 1.90474 -0.00020 0.00208 -0.00170 0.00039 1.90513 A27 2.14869 0.00019 0.00165 -0.00144 0.00023 2.14892 A28 2.10607 -0.00030 -0.00186 0.00153 -0.00032 2.10575 A29 2.02842 0.00011 0.00018 -0.00009 0.00009 2.02851 A30 1.92781 -0.00020 -0.00557 0.00511 -0.00046 1.92735 A31 1.93112 0.00000 0.00019 -0.00005 0.00014 1.93127 A32 1.91907 0.00007 0.00143 -0.00121 0.00022 1.91929 A33 1.89914 0.00009 0.00136 -0.00131 0.00006 1.89920 A34 1.89611 0.00001 0.00109 -0.00139 -0.00029 1.89582 A35 1.88976 0.00003 0.00163 -0.00130 0.00033 1.89009 A36 1.98026 0.00057 0.00075 0.00035 0.00112 1.98137 A37 2.10873 -0.00025 0.00118 -0.00173 -0.00054 2.10819 A38 2.19361 -0.00032 -0.00173 0.00124 -0.00047 2.19314 A39 2.08309 0.00006 -0.00011 0.00029 0.00018 2.08327 A40 2.04114 0.00007 0.00012 -0.00011 0.00001 2.04115 A41 2.15896 -0.00013 -0.00001 -0.00018 -0.00019 2.15876 A42 2.13490 -0.00004 -0.00052 0.00046 -0.00006 2.13484 A43 2.05692 -0.00013 -0.00395 0.00390 -0.00004 2.05687 A44 2.09134 0.00017 0.00447 -0.00437 0.00010 2.09144 A45 2.00051 -0.00001 -0.00085 0.00085 0.00000 2.00051 A46 2.07968 -0.00073 -0.00346 0.00208 -0.00139 2.07829 A47 2.20299 0.00074 0.00431 -0.00293 0.00138 2.20437 A48 2.04843 0.00005 0.00089 -0.00076 0.00012 2.04855 A49 2.11030 0.00001 0.00067 -0.00066 0.00001 2.11031 A50 2.12446 -0.00006 -0.00156 0.00143 -0.00013 2.12433 A51 2.06612 0.00013 0.00153 -0.00133 0.00020 2.06632 A52 2.12120 -0.00004 0.00104 -0.00116 -0.00011 2.12109 A53 2.09587 -0.00009 -0.00258 0.00248 -0.00009 2.09578 A54 1.92406 0.00093 0.00274 -0.00039 0.00235 1.92641 A55 2.14430 -0.00014 -0.00030 0.00012 -0.00018 2.14412 A56 2.21479 -0.00079 -0.00242 0.00024 -0.00219 2.21260 A57 1.92259 0.00009 0.00084 -0.00050 0.00034 1.92293 A58 2.10662 -0.00011 0.00082 -0.00130 -0.00047 2.10615 A59 2.25395 0.00002 -0.00166 0.00180 0.00014 2.25409 A60 2.06925 -0.00002 0.00063 -0.00069 -0.00007 2.06918 A61 2.08439 0.00014 0.00145 -0.00122 0.00024 2.08462 A62 2.12955 -0.00012 -0.00208 0.00191 -0.00017 2.12938 A63 2.12226 0.00083 0.00346 -0.00181 0.00165 2.12391 A64 2.08788 -0.00060 -0.00327 0.00215 -0.00112 2.08676 A65 2.07304 -0.00022 -0.00019 -0.00033 -0.00053 2.07252 A66 1.99641 0.00244 0.00455 0.00103 0.00557 2.00198 A67 2.12514 -0.00110 -0.00145 -0.00096 -0.00241 2.12273 A68 2.16162 -0.00134 -0.00310 -0.00005 -0.00315 2.15847 A69 2.10926 0.00017 0.00030 0.00005 0.00036 2.10961 A70 2.10170 -0.00013 -0.00132 0.00105 -0.00027 2.10143 A71 2.07221 -0.00004 0.00101 -0.00110 -0.00009 2.07212 A72 2.11075 -0.00003 -0.00145 0.00141 -0.00004 2.11071 A73 2.07532 -0.00025 -0.00335 0.00270 -0.00066 2.07467 A74 2.09711 0.00029 0.00481 -0.00411 0.00070 2.09781 A75 2.09013 0.00025 0.00161 -0.00112 0.00049 2.09062 A76 2.09765 0.00016 0.00227 -0.00173 0.00054 2.09819 A77 2.09540 -0.00041 -0.00388 0.00285 -0.00103 2.09437 A78 2.08863 0.00047 0.00318 -0.00224 0.00093 2.08956 A79 2.09982 -0.00006 0.00056 -0.00054 0.00001 2.09983 A80 2.09474 -0.00041 -0.00373 0.00279 -0.00095 2.09379 A81 2.09455 -0.00063 -0.00345 0.00224 -0.00121 2.09334 A82 2.09388 0.00025 0.00092 -0.00039 0.00052 2.09440 A83 2.09476 0.00038 0.00253 -0.00185 0.00069 2.09544 A84 3.14088 0.00007 0.00021 0.00086 0.00107 3.14195 A85 3.14131 -0.00000 -0.00022 0.00038 0.00017 3.14148 D1 0.00691 0.00001 -0.00050 0.00068 0.00018 0.00710 D2 3.11348 0.00009 0.00672 -0.00326 0.00344 3.11692 D3 -0.00349 -0.00005 -0.00039 -0.00115 -0.00154 -0.00504 D4 3.13187 -0.00003 -0.00014 -0.00083 -0.00096 3.13091 D5 -2.79342 -0.00005 0.00754 -0.00708 0.00046 -2.79296 D6 -0.71242 -0.00047 0.00711 -0.00984 -0.00273 -0.71515 D7 1.40849 -0.00003 0.00982 -0.01172 -0.00190 1.40659 D8 3.10684 0.00011 -0.00046 0.00218 0.00171 3.10855 D9 -0.00332 0.00022 0.00228 0.00307 0.00535 0.00203 D10 -1.00118 0.00046 -0.00015 0.00904 0.00889 -0.99229 D11 1.08835 -0.00019 -0.00577 0.01158 0.00581 1.09416 D12 -3.13870 0.00024 -0.00142 0.00883 0.00741 -3.13129 D13 2.10153 0.00031 -0.00363 0.00802 0.00438 2.10592 D14 -2.09213 -0.00034 -0.00926 0.01056 0.00131 -2.09082 D15 -0.03599 0.00008 -0.00490 0.00781 0.00290 -0.03308 D16 -0.00229 -0.00019 -0.00197 -0.00295 -0.00493 -0.00722 D17 -3.13462 -0.00016 -0.00441 0.00089 -0.00352 -3.13814 D18 -3.10826 -0.00001 0.00126 -0.00200 -0.00074 -3.10900 D19 0.04260 0.00001 -0.00118 0.00185 0.00067 0.04327 D20 -0.00826 0.00004 0.00124 0.00001 0.00125 -0.00701 D21 -3.11281 -0.00006 -0.00644 0.00426 -0.00220 -3.11501 D22 0.00558 -0.00008 -0.00158 -0.00095 -0.00253 0.00305 D23 -3.13303 -0.00002 0.00004 -0.00044 -0.00039 -3.13342 D24 0.00799 -0.00018 -0.00192 -0.00227 -0.00419 0.00380 D25 -3.13943 -0.00009 -0.00196 0.00008 -0.00188 -3.14131 D26 0.00669 0.00006 0.00071 0.00144 0.00215 0.00884 D27 3.13855 0.00004 0.00329 -0.00260 0.00069 3.13924 D28 -0.00935 0.00007 0.00080 0.00058 0.00138 -0.00797 D29 3.13821 -0.00002 0.00084 -0.00183 -0.00099 3.13722 D30 -0.95108 0.00001 0.02749 0.00308 0.03057 -0.92050 D31 1.22303 -0.00014 0.02125 0.00616 0.02741 1.25045 D32 -3.01265 -0.00024 0.02250 0.00485 0.02735 -2.98530 D33 -3.02572 0.00079 0.02982 0.00553 0.03535 -2.99037 D34 -0.85161 0.00065 0.02358 0.00862 0.03219 -0.81942 D35 1.19589 0.00054 0.02483 0.00730 0.03213 1.22802 D36 1.14422 0.00008 0.02713 0.00503 0.03216 1.17638 D37 -2.96485 -0.00007 0.02089 0.00811 0.02900 -2.93586 D38 -0.91736 -0.00017 0.02214 0.00680 0.02894 -0.88842 D39 1.17244 -0.00050 -0.01628 -0.00883 -0.02512 1.14733 D40 -0.91308 -0.00003 -0.01382 -0.00895 -0.02277 -0.93585 D41 -3.01292 -0.00020 -0.01372 -0.00971 -0.02343 -3.03635 D42 -3.05619 -0.00055 -0.01725 -0.01161 -0.02886 -3.08506 D43 1.14147 -0.00007 -0.01479 -0.01173 -0.02651 1.11495 D44 -0.95837 -0.00025 -0.01469 -0.01249 -0.02718 -0.98555 D45 -0.95234 -0.00044 -0.01767 -0.00776 -0.02543 -0.97777 D46 -3.03787 0.00004 -0.01520 -0.00788 -0.02308 -3.06095 D47 1.14548 -0.00014 -0.01510 -0.00864 -0.02375 1.12174 D48 -3.08144 -0.00000 -0.01650 0.01257 -0.00392 -3.08536 D49 0.05923 0.00017 -0.00889 0.00761 -0.00128 0.05795 D50 1.14017 -0.00038 -0.01554 0.01132 -0.00422 1.13595 D51 -2.00235 -0.00021 -0.00793 0.00636 -0.00158 -2.00392 D52 -0.96969 -0.00049 -0.01685 0.01089 -0.00596 -0.97565 D53 2.17098 -0.00032 -0.00925 0.00593 -0.00332 2.16766 D54 1.13266 -0.00026 -0.00460 -0.00186 -0.00646 1.12620 D55 -0.97138 -0.00024 -0.00278 -0.00355 -0.00633 -0.97772 D56 -3.05805 -0.00032 -0.00585 -0.00113 -0.00698 -3.06503 D57 -1.07199 0.00026 0.00263 -0.00469 -0.00207 -1.07406 D58 3.10715 0.00028 0.00444 -0.00638 -0.00194 3.10521 D59 1.02047 0.00019 0.00137 -0.00396 -0.00258 1.01789 D60 -3.11525 -0.00004 -0.00218 -0.00192 -0.00410 -3.11935 D61 1.06389 -0.00002 -0.00037 -0.00361 -0.00397 1.05992 D62 -1.02279 -0.00011 -0.00343 -0.00119 -0.00461 -1.02740 D63 1.94208 -0.00021 -0.00036 -0.00389 -0.00425 1.93783 D64 -1.23907 -0.00009 0.00783 -0.00838 -0.00054 -1.23961 D65 -2.15434 -0.00015 -0.00748 0.00072 -0.00676 -2.16110 D66 0.94770 -0.00004 0.00071 -0.00377 -0.00306 0.94464 D67 -0.09507 0.00005 -0.00087 -0.00312 -0.00399 -0.09906 D68 3.00696 0.00016 0.00733 -0.00761 -0.00028 3.00668 D69 0.00029 -0.00015 0.00082 -0.00104 -0.00022 0.00007 D70 3.13912 0.00008 0.00444 -0.00306 0.00137 3.14049 D71 -3.14041 -0.00031 -0.00648 0.00372 -0.00276 3.14001 D72 -0.00158 -0.00008 -0.00286 0.00170 -0.00117 -0.00275 D73 -3.14024 -0.00005 -0.00412 0.00326 -0.00087 -3.14111 D74 0.00937 -0.00009 -0.00451 0.00421 -0.00031 0.00907 D75 0.00049 0.00011 0.00297 -0.00138 0.00159 0.00209 D76 -3.13308 0.00007 0.00258 -0.00042 0.00216 -3.13092 D77 3.14029 0.00023 0.00429 -0.00275 0.00154 -3.14136 D78 -0.00008 0.00018 0.00331 -0.00218 0.00113 0.00105 D79 0.00140 -0.00000 0.00075 -0.00076 -0.00002 0.00138 D80 -3.13897 -0.00005 -0.00023 -0.00020 -0.00043 -3.13939 D81 0.00070 -0.00006 -0.00101 0.00018 -0.00084 -0.00014 D82 -3.13987 -0.00004 -0.00146 0.00119 -0.00027 -3.14014 D83 3.13412 -0.00002 -0.00065 -0.00076 -0.00142 3.13270 D84 -0.00645 -0.00000 -0.00110 0.00025 -0.00085 -0.00729 D85 -0.00027 0.00008 0.00118 0.00143 0.00261 0.00234 D86 -3.13496 0.00006 0.00089 0.00108 0.00197 -3.13299 D87 3.13809 0.00001 -0.00061 0.00089 0.00029 3.13838 D88 0.00341 -0.00000 -0.00090 0.00054 -0.00036 0.00305 D89 -3.03020 -0.00006 0.00184 -0.00456 -0.00272 -3.03292 D90 0.11185 -0.00007 0.00223 -0.00521 -0.00298 0.10886 D91 0.11475 0.00001 0.00369 -0.00399 -0.00030 0.11445 D92 -3.02639 -0.00000 0.00408 -0.00465 -0.00056 -3.02695 D93 -3.14089 -0.00003 -0.00051 -0.00013 -0.00064 -3.14153 D94 -0.00009 0.00006 0.00143 -0.00057 0.00086 0.00077 D95 -0.00053 0.00002 0.00047 -0.00070 -0.00023 -0.00076 D96 3.14027 0.00011 0.00241 -0.00114 0.00128 3.14154 D97 3.13988 0.00006 0.00066 0.00041 0.00107 3.14095 D98 -0.00091 -0.00003 -0.00130 0.00085 -0.00045 -0.00136 D99 -0.00272 0.00004 0.00110 -0.00060 0.00050 -0.00222 D100 3.13967 -0.00005 -0.00086 -0.00016 -0.00101 3.13866 D101 -3.13605 -0.00001 0.00077 -0.00097 -0.00019 -3.13625 D102 0.01298 0.00001 0.00204 -0.00197 0.00007 0.01306 D103 0.00509 0.00000 0.00038 -0.00031 0.00007 0.00515 D104 -3.12906 0.00002 0.00165 -0.00131 0.00034 -3.12873 D105 3.13746 -0.00000 -0.00108 0.00115 0.00007 3.13752 D106 -0.00203 -0.00000 -0.00125 0.00124 -0.00001 -0.00204 D107 -0.00369 -0.00001 -0.00070 0.00051 -0.00019 -0.00388 D108 3.14001 -0.00001 -0.00087 0.00060 -0.00027 3.13974 D109 -0.00301 0.00000 0.00022 -0.00013 0.00008 -0.00293 D110 -3.14080 0.00001 0.00054 -0.00031 0.00022 -3.14058 D111 3.13126 -0.00001 -0.00104 0.00086 -0.00018 3.13108 D112 -0.00653 -0.00000 -0.00072 0.00068 -0.00004 -0.00657 D113 0.00025 0.00001 0.00042 -0.00025 0.00016 0.00041 D114 -3.13950 -0.00001 0.00001 -0.00016 -0.00014 -3.13964 D115 3.13971 0.00001 0.00058 -0.00034 0.00024 3.13995 D116 -0.00004 -0.00000 0.00018 -0.00025 -0.00007 -0.00010 D117 -0.00052 -0.00001 -0.00050 0.00039 -0.00011 -0.00063 D118 -3.14097 0.00001 -0.00007 0.00035 0.00028 -3.14069 D119 3.13727 -0.00001 -0.00081 0.00056 -0.00025 3.13702 D120 -0.00318 0.00000 -0.00037 0.00052 0.00014 -0.00304 D121 0.00189 -0.00000 0.00019 -0.00020 -0.00001 0.00188 D122 -3.14084 -0.00002 -0.00025 -0.00016 -0.00040 -3.14124 D123 -3.14154 0.00001 0.00059 -0.00030 0.00029 -3.14125 D124 -0.00109 -0.00000 0.00016 -0.00026 -0.00010 -0.00119 Item Value Threshold Converged? Maximum Force 0.002440 0.000002 NO RMS Force 0.000485 0.000001 NO Maximum Displacement 0.204688 0.000006 NO RMS Displacement 0.044526 0.000004 NO Predicted change in Energy=-1.123944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753719 -1.718180 2.568842 2 9 0 -3.576215 -1.102087 1.751317 3 9 0 -7.020398 -1.114825 -1.415236 4 8 0 -0.879296 0.270601 -1.267149 5 7 0 -2.114538 2.042275 0.706969 6 7 0 1.547019 -1.018579 0.234605 7 7 0 -1.787236 2.736589 -0.405460 8 7 0 -3.465593 3.765152 0.693785 9 7 0 8.648534 0.974822 -1.654837 10 6 0 -1.563330 -0.219747 -0.140824 11 6 0 -0.888612 -1.569577 0.264199 12 6 0 -1.433985 0.800314 1.015508 13 6 0 -3.042541 -0.466534 -0.471093 14 6 0 -0.806176 -2.531439 -0.924713 15 6 0 0.476510 -1.385506 0.872794 16 6 0 -3.975070 -0.891943 0.476604 17 6 0 -3.525095 -0.271597 -1.768097 18 6 0 2.650800 -0.971289 1.058015 19 6 0 -5.312050 -1.116894 0.191911 20 6 0 -4.858354 -0.484198 -2.105668 21 6 0 -3.117367 2.665370 1.345014 22 6 0 2.405639 -1.318528 2.364230 23 6 0 -5.730752 -0.904265 -1.113331 24 6 0 3.945779 -0.562987 0.494286 25 6 0 -2.627448 3.758682 -0.369558 26 6 0 5.128760 -0.618486 1.248182 27 6 0 4.010593 -0.104379 -0.830724 28 6 0 6.338713 -0.223634 0.702022 29 6 0 5.215197 0.292103 -1.389157 30 6 0 6.388651 0.235516 -0.623364 31 6 0 7.634127 0.642822 -1.191600 32 1 0 -1.528948 -2.012839 1.032256 33 1 0 -0.374643 1.018321 1.172785 34 1 0 -1.860210 0.411918 1.940056 35 1 0 -0.154126 -2.124625 -1.699215 36 1 0 -1.797430 -2.701795 -1.352153 37 1 0 -0.402970 -3.493781 -0.599003 38 1 0 -1.068635 1.227471 -1.325638 39 1 0 -2.821086 0.049029 -2.527502 40 1 0 -5.997920 -1.445167 0.963783 41 1 0 -5.218770 -0.330243 -3.116599 42 1 0 -3.546488 2.295059 2.265551 43 1 0 3.089487 -1.355395 3.200359 44 1 0 -2.626701 4.520600 -1.137090 45 1 0 5.111555 -0.979780 2.270835 46 1 0 3.098654 -0.062351 -1.415207 47 1 0 7.246478 -0.271812 1.293853 48 1 0 5.253365 0.646633 -2.413767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449296 0.000000 3 F 8.756358 4.678635 0.000000 4 O 4.619179 4.274200 6.297180 0.000000 5 N 5.082763 3.621350 6.207938 2.926054 0.000000 6 N 2.562700 5.343680 8.725359 3.131175 4.795723 7 N 5.928565 4.752638 6.575638 2.765495 1.351553 8 N 7.168358 4.982030 6.395215 4.769285 2.189481 9 N 9.349858 12.859235 15.809474 9.561682 11.070741 10 C 3.867339 2.900074 5.674935 1.406042 2.477766 11 C 2.833851 3.106972 6.373861 2.394028 3.839846 12 C 3.679906 2.957989 6.386258 2.408070 1.449419 13 C 5.021893 2.372307 4.139448 2.420063 2.922865 14 C 3.911469 4.108199 6.392493 2.823834 5.029220 15 C 1.750456 4.156526 7.842958 3.026592 4.300082 16 C 5.236561 1.352087 3.592041 3.738450 3.481994 17 C 6.261780 3.616435 3.612850 2.746850 3.670098 18 C 2.537590 6.266856 9.983468 4.405706 5.649181 19 C 6.542545 2.333472 2.345502 4.868605 4.524347 20 C 7.407369 4.111204 2.355593 4.135909 4.671458 21 C 5.974828 3.816983 6.094466 4.191334 1.342019 22 C 1.711849 6.017066 10.157561 5.148111 5.871415 23 C 7.501281 3.589899 1.341145 4.994056 5.007253 24 C 3.978380 7.645335 11.144857 5.203736 6.600005 25 C 7.075486 5.387518 6.643984 4.003551 2.089986 26 C 4.700474 8.732903 12.447577 6.573743 7.735498 27 C 4.976810 8.076015 11.092585 4.923626 6.670072 28 C 6.075430 10.008921 13.555178 7.498103 8.751675 29 C 6.293790 9.439029 12.316246 6.095752 7.821884 30 C 6.764582 10.330868 13.500114 7.296488 8.794225 31 C 8.188728 11.720803 14.761248 8.521890 10.029930 32 H 2.767397 2.353257 6.078871 3.305059 4.110070 33 H 3.272707 3.883412 7.444073 2.601353 2.071883 34 H 3.430061 2.296194 6.341645 3.356833 2.059914 35 H 4.382430 4.966130 6.945937 2.539618 5.195767 36 H 4.780174 3.918504 5.459107 3.112127 5.181384 37 H 3.811290 4.616675 7.079267 3.852775 5.939944 38 H 5.211987 4.602440 6.396707 0.977175 2.426790 39 H 6.471088 4.494839 4.497323 2.325539 3.864458 40 H 6.945169 2.569546 2.610425 5.841338 5.225787 41 H 8.361891 5.195222 2.599244 4.755262 5.466696 42 H 5.889809 3.435975 6.102750 4.867476 2.131563 43 H 2.446679 6.826087 11.116266 6.193039 6.696494 44 H 8.005219 6.392111 7.151220 4.597046 3.131287 45 H 4.429986 8.704148 12.680286 7.069022 7.987172 46 H 4.910513 7.460684 10.173639 3.994604 6.009198 47 H 6.772998 10.864129 14.546257 8.537045 9.660645 48 H 7.117974 9.918036 12.439657 6.250253 8.122365 6 7 8 9 10 6 N 0.000000 7 N 5.062433 0.000000 8 N 6.944149 2.254587 0.000000 9 N 7.614141 10.656926 12.651247 0.000000 10 C 3.233165 2.976590 4.493839 10.392372 0.000000 11 C 2.497354 4.449611 5.940093 10.055537 1.562476 12 C 3.578347 2.427570 3.608490 10.431605 1.547371 13 C 4.676198 3.440944 4.409431 11.838919 1.535593 14 C 3.028249 5.383700 7.024179 10.110316 2.555716 15 C 1.299197 4.873412 6.488566 8.873671 2.558782 16 C 5.528840 4.327921 4.689911 12.937667 2.578673 17 C 5.504102 3.731771 4.728609 12.237796 2.549358 18 C 1.377886 5.965423 7.744468 6.864381 4.445326 19 C 6.859907 5.256472 5.243629 14.236701 3.868913 20 C 6.840413 4.764026 5.275765 13.592940 3.845482 21 C 6.046568 2.199654 1.324719 12.259424 3.598144 22 C 2.315708 6.457194 7.943900 7.770849 4.820304 23 C 7.402429 5.413706 5.495458 14.511652 4.333790 24 C 2.455411 6.675642 8.584929 5.394394 5.556209 25 C 6.372865 1.323601 1.353967 11.685444 4.124629 26 C 3.743832 7.862701 9.663671 4.832697 6.846342 27 C 2.835469 6.470454 8.555160 4.832632 5.617641 28 C 4.879625 8.718973 10.584654 3.510891 7.946867 29 C 4.220192 7.481794 9.578979 3.510626 6.911495 30 C 5.074471 8.552660 10.549850 2.591830 7.979606 31 C 6.468940 9.683179 11.683638 1.163544 9.297385 32 H 3.329622 4.968985 6.103305 10.942017 2.143007 33 H 2.953291 2.727401 4.162750 9.455954 2.161332 34 H 4.069902 3.303159 3.921048 11.120873 2.194812 35 H 2.803015 5.288880 7.168105 9.332490 2.836018 36 H 4.066492 5.520177 6.984986 11.078235 2.771766 37 H 3.259445 6.385230 7.983925 10.149528 3.503664 38 H 3.784276 1.908023 4.032778 9.726026 1.934670 39 H 5.277249 3.576994 4.960005 11.539966 2.711166 40 H 7.592087 6.090301 5.799396 15.074221 4.731532 41 H 7.581575 5.341457 5.862160 14.005073 4.714837 42 H 6.406931 3.228656 2.153640 12.877540 4.005972 43 H 3.359814 7.316331 8.687461 7.739887 5.839684 44 H 7.069935 2.103016 2.150940 11.830956 4.959252 45 H 4.105320 8.280536 9.928189 5.633968 7.137776 46 H 2.458418 5.720628 7.885872 5.651046 4.835590 47 H 5.844955 9.671925 11.463229 3.494944 8.926014 48 H 4.850135 7.613888 9.767409 3.494403 7.237695 11 12 13 14 15 11 C 0.000000 12 C 2.545247 0.000000 13 C 2.529183 2.530285 0.000000 14 C 1.531498 3.906300 3.077488 0.000000 15 C 1.505931 2.906573 3.877404 2.487867 0.000000 16 C 3.167101 3.100204 1.395963 3.833213 4.496347 17 C 3.572957 3.642827 1.397526 3.634653 4.922189 18 C 3.676347 4.452623 5.916678 4.279715 2.221130 19 C 4.447128 4.403793 2.452185 4.852905 5.834654 20 C 4.749018 4.808119 2.443220 4.691055 6.176113 21 C 4.906148 2.533926 3.621142 6.123732 5.435857 22 C 3.914747 4.588165 6.200614 4.754373 2.439345 23 C 5.078045 5.089180 2.798313 5.189867 6.535012 24 C 4.943430 5.574237 7.055344 5.335676 3.585475 25 C 5.640527 3.477744 4.246771 6.571975 6.135199 26 C 6.171026 6.718389 8.351596 6.603357 4.729975 27 C 5.229520 5.819834 7.071577 5.394509 4.127106 28 C 7.364610 7.846119 9.457438 7.682557 5.978673 29 C 6.592111 7.088886 8.343178 6.666711 5.512345 30 C 7.550145 8.012399 9.458512 7.714427 6.310278 31 C 8.924748 9.334172 10.758301 9.021412 7.720577 32 H 1.093812 2.814806 2.634783 2.149669 2.107330 33 H 2.790503 1.092917 3.467681 4.145662 2.567653 34 H 2.771069 1.089637 2.825460 4.240429 3.135290 35 H 2.168535 4.190827 3.549717 1.091110 2.749405 36 H 2.172662 4.242957 2.706097 1.092845 3.442937 37 H 2.164145 4.702009 4.018447 1.093052 2.717443 38 H 3.222339 2.407677 2.737920 3.789331 3.748096 39 H 3.761374 3.878324 2.131588 3.645217 4.949146 40 H 5.158480 5.086685 3.427952 5.630329 6.475344 41 H 5.631697 5.716385 3.428301 5.396351 7.033140 42 H 5.099523 2.873942 3.920406 6.401733 5.627686 43 H 4.948958 5.466485 7.202180 5.794436 3.499444 44 H 6.486510 4.460579 5.048562 7.286334 6.967900 45 H 6.354247 6.898454 8.618055 6.902081 4.858268 46 H 4.581531 5.215111 6.226476 4.645932 3.723081 47 H 8.302052 8.750849 10.441114 8.652930 6.873869 48 H 7.057406 7.516927 8.592741 7.002533 6.144056 16 17 18 19 20 16 C 0.000000 17 C 2.371917 0.000000 18 C 6.651803 6.827749 0.000000 19 C 1.385341 2.783768 8.011137 0.000000 20 C 2.759452 1.391665 8.162937 2.425905 0.000000 21 C 3.760887 4.299241 6.824910 4.522367 4.985782 22 C 6.667725 7.303821 1.373637 8.020122 8.569813 23 C 2.368642 2.386191 8.658501 1.387148 1.386458 24 C 7.927696 7.811354 1.470194 9.279312 9.180344 25 C 4.915322 4.359453 7.229833 5.594066 5.098338 26 C 9.140559 9.171013 2.510163 10.505933 10.536070 27 C 8.130202 7.595606 2.483527 9.433062 8.968165 28 C 10.337871 10.168506 3.779739 11.696085 11.546659 29 C 9.452198 8.766645 3.763103 10.738156 10.128794 30 C 10.482739 9.992494 4.272580 11.806782 11.367073 31 C 11.828434 11.211456 5.700848 13.138272 12.576477 32 H 2.747484 3.854673 4.307643 3.977531 4.823718 33 H 4.134834 4.498669 3.622848 5.468020 5.754083 34 H 2.883466 4.121823 4.800049 4.160345 5.114662 35 H 4.566542 3.847323 4.098793 5.585344 4.998597 36 H 3.370762 3.010598 5.346990 4.153144 3.854190 37 H 4.548229 4.636477 4.293505 5.511280 5.583733 38 H 4.023352 2.911558 4.934627 5.079919 4.230866 39 H 3.352874 1.084033 6.621065 3.867750 2.147729 40 H 2.152979 3.867207 8.662205 1.083497 3.412271 41 H 3.843619 2.165740 8.931319 3.402023 1.084243 42 H 3.679810 4.781056 7.108696 4.365618 5.343484 43 H 7.585617 8.343433 2.220276 8.927119 9.595889 44 H 5.806697 4.916343 7.926622 6.384252 5.564748 45 H 9.262491 9.560660 2.743414 10.629782 10.899471 46 H 7.369176 6.636443 2.672745 8.627563 7.998042 47 H 11.268345 11.198318 4.654583 12.635073 12.574928 48 H 9.792114 8.849939 4.630798 11.023956 10.179419 21 22 23 24 25 21 C 0.000000 22 C 6.885771 0.000000 23 C 5.061179 8.858098 0.000000 24 C 7.812429 2.537630 9.815098 0.000000 25 C 2.091676 7.653994 5.650377 7.913935 0.000000 26 C 8.876468 3.025064 11.116987 1.403881 9.051820 27 C 7.950670 3.775946 9.778215 1.403629 7.694122 28 C 9.908442 4.408038 12.224187 2.425788 9.869102 29 C 9.085137 4.957385 11.014589 2.426924 8.635035 30 C 10.007151 5.215856 12.182737 2.802565 9.683345 31 C 11.230304 6.620265 13.454351 4.230850 10.755662 32 H 4.950407 4.211556 4.846404 5.688947 6.040053 33 H 3.203898 3.822352 6.132745 4.650478 3.868272 34 H 2.648124 4.622969 5.102607 6.062194 4.138091 35 H 6.402514 4.869679 5.738579 4.905036 6.519096 36 H 6.150074 5.778471 4.331186 6.400647 6.587275 37 H 7.005875 4.626096 5.946039 5.356907 7.589411 38 H 3.660224 5.671668 5.130760 5.626918 3.122662 39 H 4.682884 7.288203 3.372656 7.436143 4.296014 40 H 5.033829 8.520393 2.162951 9.993789 6.341760 41 H 5.770233 9.441812 2.145858 9.853000 5.566012 42 H 1.081048 6.963876 5.140382 8.212179 3.151290 43 H 7.624558 1.080795 9.828939 2.946860 8.460582 44 H 3.137430 8.466351 6.250188 8.467687 1.081491 45 H 9.047619 2.728636 11.358428 2.165382 9.450760 46 H 7.327906 4.042573 8.874591 2.148120 6.962897 47 H 10.772137 5.067055 13.213744 3.408622 10.793806 48 H 9.395365 5.899209 11.169031 3.410240 8.716127 26 27 28 29 30 26 C 0.000000 27 C 2.415875 0.000000 28 C 1.384986 2.789924 0.000000 29 C 2.791451 1.385682 2.429260 0.000000 30 C 2.412329 2.411158 1.403553 1.402368 0.000000 31 C 3.717566 3.717329 2.452478 2.452193 1.428285 32 H 6.805580 6.148125 8.075296 7.527251 8.395508 33 H 5.742148 4.950233 6.843481 6.191709 7.041384 34 H 7.098319 6.512305 8.316189 7.820448 8.639789 35 H 6.234138 4.709624 7.178904 5.896299 7.038157 36 H 7.685962 6.383698 8.749728 7.625073 8.727591 37 H 6.502264 5.569675 7.605052 6.820635 7.748184 38 H 6.959871 5.274213 7.815748 6.353384 7.555679 39 H 8.826177 7.040911 9.716279 8.120145 9.406368 40 H 11.160971 10.256135 12.399725 11.588288 12.600431 41 H 11.234134 9.510909 12.172454 10.594293 11.885644 42 H 9.207808 8.511974 10.320157 9.702364 10.549623 43 H 2.917648 4.320083 4.252064 5.319451 5.294936 44 H 9.604524 8.095551 10.308673 8.912860 9.995120 45 H 1.084735 3.405600 2.130457 3.876077 3.388851 46 H 3.394739 1.083983 3.873842 2.146176 3.397031 47 H 2.146392 3.874637 1.084722 3.412133 2.160780 48 H 3.876329 2.148145 3.412256 1.084884 2.159499 31 32 33 34 35 31 C 0.000000 32 H 9.795918 0.000000 33 H 8.358930 3.246552 0.000000 34 H 10.000151 2.610227 1.778577 0.000000 35 H 8.280900 3.059995 4.263229 4.752796 0.000000 36 H 10.008321 2.496428 4.715814 4.531864 1.775957 37 H 9.058563 2.474272 4.847587 4.881071 1.773972 38 H 8.723408 4.033753 2.601439 3.457813 3.494629 39 H 10.556926 4.311937 4.540565 4.584107 3.538857 40 H 13.958440 4.505402 6.142775 4.639236 6.457797 41 H 13.032629 5.801630 6.609311 6.115593 5.556924 42 H 11.818965 4.914212 3.589540 2.548666 6.838209 43 H 6.628418 5.144205 4.663238 5.404745 5.926092 44 H 10.969262 6.971151 4.761642 5.190143 7.112568 45 H 4.580902 6.833562 5.941085 7.117004 6.693233 46 H 4.595408 5.586518 4.464230 6.006085 3.861892 47 H 2.676622 8.950291 7.730498 9.155154 8.195140 48 H 2.676141 8.059011 6.684010 8.343490 6.118123 36 37 38 39 40 36 H 0.000000 37 H 1.771721 0.000000 38 H 3.996370 4.822999 0.000000 39 H 3.161701 4.702966 2.429873 0.000000 40 H 4.958507 6.159755 6.056591 4.951158 0.000000 41 H 4.521404 6.287940 4.780966 2.497954 4.301121 42 H 6.412141 7.183178 4.491786 5.342679 4.657618 43 H 6.813231 5.586152 6.666770 8.349591 9.359022 44 H 7.273027 8.334555 3.647988 4.686787 7.167227 45 H 7.989083 6.705681 7.483403 9.327876 11.195776 46 H 5.562578 4.970138 4.363252 6.024361 9.503654 47 H 9.731312 8.513404 8.845942 10.773186 13.300368 48 H 7.877354 7.240893 6.441202 8.097335 11.932095 41 42 43 44 45 41 H 0.000000 42 H 6.217417 0.000000 43 H 10.487231 7.631242 0.000000 44 H 5.845336 4.168573 9.274458 0.000000 45 H 11.668845 9.256690 2.256959 10.087057 0.000000 46 H 8.493883 7.953822 4.793277 7.338970 4.298878 47 H 13.222629 11.136478 4.699946 11.240834 2.452266 48 H 10.541057 10.102018 6.341050 8.873160 4.960930 46 47 48 46 H 0.000000 47 H 4.958561 0.000000 48 H 2.478419 4.308421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744886 0.0624850 0.0594509 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.7543895671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.001928 -0.001802 0.004726 Rot= 1.000000 -0.000048 -0.000151 -0.000021 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3402 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1286 578. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1794.20890783 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000276129 0.000009647 -0.000075551 2 9 0.000158286 -0.000331088 0.000056969 3 9 0.000136005 0.000013249 0.000070557 4 8 0.000069170 -0.000718621 0.000208516 5 7 -0.000157855 -0.000434262 -0.000125934 6 7 0.000077728 -0.000040336 0.000253681 7 7 -0.000095709 0.000291346 0.000376209 8 7 0.000153709 -0.000117345 -0.000130950 9 7 -0.000325536 -0.000099428 0.000168936 10 6 0.000080607 0.000022484 -0.000094857 11 6 -0.000036224 0.000228787 -0.000357092 12 6 0.000217213 0.000145157 -0.000090493 13 6 0.000050522 0.000194370 -0.000220071 14 6 -0.000023012 0.000125941 0.000026858 15 6 0.000351611 -0.000192236 0.000046098 16 6 0.000016360 0.000049148 -0.000031634 17 6 0.000178901 -0.000164373 0.000170058 18 6 -0.000163193 0.000170882 -0.000252183 19 6 -0.000042997 0.000022613 -0.000131877 20 6 -0.000082932 -0.000082803 0.000128096 21 6 0.000380884 0.000620660 -0.000341207 22 6 0.000074800 -0.000079680 0.000057999 23 6 -0.000152996 0.000004751 -0.000123432 24 6 0.000090664 0.000036317 -0.000165350 25 6 -0.000512669 -0.000025211 0.000269677 26 6 -0.000144888 0.000124608 -0.000328063 27 6 -0.000152764 -0.000177842 0.000357686 28 6 -0.000278465 0.000047097 -0.000291379 29 6 0.000192957 -0.000097080 0.000425077 30 6 0.000008384 -0.000015649 0.000078298 31 6 0.000599384 0.000183673 -0.000293523 32 1 -0.000219722 -0.000156532 0.000252590 33 1 -0.000000572 0.000012363 -0.000067288 34 1 0.000005736 -0.000026788 -0.000014516 35 1 -0.000042234 0.000083045 0.000144199 36 1 -0.000135793 0.000046975 -0.000025976 37 1 0.000019363 -0.000045278 0.000021973 38 1 0.000030411 0.000300457 -0.000086096 39 1 0.000137129 0.000055597 0.000056940 40 1 0.000017279 0.000017703 -0.000047642 41 1 -0.000003145 0.000000211 0.000078628 42 1 -0.000086462 0.000017217 0.000028426 43 1 -0.000040053 0.000000986 -0.000078654 44 1 -0.000033995 0.000024852 0.000049193 45 1 -0.000033508 -0.000047036 0.000079986 46 1 -0.000163673 -0.000046957 0.000042115 47 1 0.000072310 0.000046286 -0.000110534 48 1 0.000085117 0.000002121 0.000035537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718621 RMS 0.000187151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672733 RMS 0.000164036 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= -9.83D-05 DEPred=-1.12D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.5227D-01 3.6941D-01 Trust test= 8.75D-01 RLast= 1.23D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00229 0.00352 0.00485 0.00705 0.00730 Eigenvalues --- 0.00980 0.01153 0.01250 0.01428 0.01675 Eigenvalues --- 0.01691 0.01693 0.01706 0.01782 0.01786 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02147 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02261 0.02272 0.02312 0.02357 0.02483 Eigenvalues --- 0.02515 0.02558 0.02618 0.03768 0.04713 Eigenvalues --- 0.04832 0.05128 0.05507 0.05592 0.05672 Eigenvalues --- 0.05843 0.06431 0.07315 0.09278 0.12748 Eigenvalues --- 0.14708 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16018 0.16131 0.16975 Eigenvalues --- 0.17133 0.18526 0.18851 0.21874 0.22219 Eigenvalues --- 0.22530 0.23005 0.23299 0.23631 0.23906 Eigenvalues --- 0.24125 0.24175 0.24730 0.24875 0.24992 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25047 Eigenvalues --- 0.25698 0.26316 0.27514 0.29110 0.29261 Eigenvalues --- 0.29369 0.31590 0.32288 0.33127 0.34342 Eigenvalues --- 0.34441 0.34448 0.34503 0.34746 0.34846 Eigenvalues --- 0.35322 0.35385 0.35402 0.35453 0.35486 Eigenvalues --- 0.35503 0.35600 0.35718 0.35830 0.35872 Eigenvalues --- 0.35943 0.39761 0.41026 0.41559 0.42293 Eigenvalues --- 0.42823 0.42906 0.44539 0.45344 0.45427 Eigenvalues --- 0.46451 0.46610 0.47182 0.47427 0.47536 Eigenvalues --- 0.47859 0.47990 0.48116 0.48964 0.51713 Eigenvalues --- 0.52754 0.53099 0.55059 0.56532 0.58797 Eigenvalues --- 0.61293 0.64607 1.25968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.87045624D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.16815 0.27158 0.28996 0.60661 Iteration 1 RMS(Cart)= 0.01424711 RMS(Int)= 0.00005614 Iteration 2 RMS(Cart)= 0.00011873 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30788 -0.00015 0.00407 -0.00424 -0.00018 3.30770 R2 3.23493 0.00017 0.00374 -0.00353 0.00021 3.23514 R3 2.55507 0.00015 0.00379 -0.00365 0.00014 2.55521 R4 2.53440 -0.00015 -0.00472 0.00460 -0.00012 2.53428 R5 2.65703 -0.00019 -0.00468 0.00435 -0.00033 2.65670 R6 1.84659 0.00029 -0.00045 0.00058 0.00013 1.84672 R7 2.55407 -0.00008 -0.00064 0.00034 -0.00030 2.55376 R8 2.73900 0.00047 -0.00229 0.00258 0.00029 2.73929 R9 2.53605 0.00011 0.00297 -0.00275 0.00022 2.53627 R10 2.45513 -0.00025 -0.00405 0.00385 -0.00020 2.45493 R11 2.60383 -0.00038 -0.00166 0.00123 -0.00043 2.60340 R12 2.50124 0.00019 0.00077 -0.00059 0.00018 2.50143 R13 2.50336 -0.00027 -0.00442 0.00399 -0.00044 2.50292 R14 2.55863 -0.00056 -0.00187 0.00144 -0.00043 2.55819 R15 2.19878 -0.00038 -0.00107 0.00094 -0.00013 2.19865 R16 2.95265 -0.00028 0.00219 -0.00296 -0.00078 2.95187 R17 2.92411 0.00027 0.00023 -0.00022 0.00001 2.92412 R18 2.90185 -0.00036 -0.00078 0.00038 -0.00041 2.90144 R19 2.89411 -0.00028 -0.00054 0.00019 -0.00034 2.89377 R20 2.84580 -0.00005 -0.00098 0.00078 -0.00021 2.84559 R21 2.06700 0.00037 0.00169 -0.00127 0.00043 2.06743 R22 2.06531 -0.00001 0.00027 -0.00022 0.00005 2.06536 R23 2.05912 -0.00001 0.00058 -0.00053 0.00005 2.05917 R24 2.63799 -0.00006 -0.00152 0.00148 -0.00004 2.63795 R25 2.64094 -0.00037 -0.00061 0.00026 -0.00035 2.64059 R26 2.06190 -0.00010 -0.00061 0.00055 -0.00006 2.06184 R27 2.06518 0.00012 0.00037 -0.00027 0.00010 2.06528 R28 2.06557 0.00006 0.00018 -0.00010 0.00007 2.06564 R29 2.61791 0.00006 -0.00069 0.00076 0.00007 2.61798 R30 2.62987 0.00007 -0.00088 0.00093 0.00005 2.62992 R31 2.04852 0.00007 0.00035 -0.00029 0.00006 2.04859 R32 2.59580 0.00009 -0.00049 0.00061 0.00012 2.59592 R33 2.77826 -0.00006 0.00016 -0.00027 -0.00011 2.77815 R34 2.62133 -0.00008 0.00075 -0.00085 -0.00010 2.62123 R35 2.04751 -0.00005 -0.00018 0.00011 -0.00007 2.04744 R36 2.62003 -0.00011 0.00038 -0.00050 -0.00012 2.61991 R37 2.04892 -0.00007 -0.00005 -0.00005 -0.00010 2.04882 R38 2.04288 0.00005 0.00050 -0.00048 0.00002 2.04291 R39 2.04241 -0.00009 -0.00030 0.00018 -0.00012 2.04229 R40 2.65295 -0.00024 -0.00209 0.00185 -0.00024 2.65271 R41 2.65247 -0.00050 -0.00117 0.00061 -0.00056 2.65192 R42 2.04372 -0.00001 -0.00015 0.00006 -0.00008 2.04364 R43 2.61724 0.00009 -0.00013 0.00025 0.00012 2.61736 R44 2.04985 0.00009 0.00102 -0.00092 0.00010 2.04995 R45 2.61856 0.00022 0.00004 0.00019 0.00023 2.61879 R46 2.04843 0.00011 0.00058 -0.00042 0.00016 2.04859 R47 2.65233 -0.00035 -0.00126 0.00088 -0.00039 2.65195 R48 2.04983 -0.00000 0.00034 -0.00035 -0.00001 2.04982 R49 2.65009 -0.00023 -0.00114 0.00091 -0.00023 2.64986 R50 2.05013 -0.00003 0.00034 -0.00040 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0.00008 3.14002 D116 -0.00010 -0.00000 0.00032 -0.00034 -0.00002 -0.00012 D117 -0.00063 -0.00000 -0.00057 0.00051 -0.00006 -0.00069 D118 -3.14069 -0.00000 -0.00042 0.00044 0.00002 -3.14067 D119 3.13702 -0.00000 -0.00083 0.00075 -0.00008 3.13694 D120 -0.00304 -0.00000 -0.00068 0.00069 0.00000 -0.00304 D121 0.00188 0.00000 0.00027 -0.00027 0.00000 0.00189 D122 -3.14124 -0.00000 0.00012 -0.00020 -0.00008 -3.14132 D123 -3.14125 0.00000 0.00048 -0.00038 0.00010 -3.14115 D124 -0.00119 0.00000 0.00033 -0.00032 0.00001 -0.00117 Item Value Threshold Converged? Maximum Force 0.000673 0.000002 NO RMS Force 0.000164 0.000001 NO Maximum Displacement 0.109605 0.000006 NO RMS Displacement 0.014230 0.000004 NO Predicted change in Energy=-3.464571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752194 -1.708891 2.572984 2 9 0 -3.565200 -1.122752 1.742634 3 9 0 -7.015288 -1.108133 -1.417564 4 8 0 -0.872144 0.267408 -1.272097 5 7 0 -2.122431 2.043389 0.704718 6 7 0 1.549201 -1.019391 0.236905 7 7 0 -1.816830 2.738086 -0.413437 8 7 0 -3.491226 3.753025 0.705466 9 7 0 8.652662 0.959648 -1.657914 10 6 0 -1.557930 -0.215762 -0.143956 11 6 0 -0.887181 -1.565557 0.266160 12 6 0 -1.425775 0.808903 1.007986 13 6 0 -3.037348 -0.460884 -0.473537 14 6 0 -0.805691 -2.530582 -0.920017 15 6 0 0.477715 -1.382648 0.875340 16 6 0 -3.967301 -0.897891 0.471381 17 6 0 -3.522005 -0.255376 -1.767921 18 6 0 2.652011 -0.970313 1.061132 19 6 0 -5.304335 -1.122608 0.186578 20 6 0 -4.855485 -0.467022 -2.105330 21 6 0 -3.122610 2.658860 1.354457 22 6 0 2.404951 -1.312177 2.368476 23 6 0 -5.725645 -0.897850 -1.115733 24 6 0 3.947664 -0.565606 0.496518 25 6 0 -2.667443 3.751317 -0.368770 26 6 0 5.130388 -0.618001 1.250802 27 6 0 4.013173 -0.113549 -0.830395 28 6 0 6.340755 -0.226380 0.703077 29 6 0 5.218334 0.279682 -1.390226 30 6 0 6.391677 0.226385 -0.624251 31 6 0 7.637708 0.630335 -1.194130 32 1 0 -1.529571 -2.005061 1.034982 33 1 0 -0.366822 1.037207 1.152962 34 1 0 -1.838092 0.418768 1.938124 35 1 0 -0.152035 -2.126662 -1.694637 36 1 0 -1.796963 -2.699740 -1.348024 37 1 0 -0.404680 -3.492973 -0.591625 38 1 0 -1.058100 1.224754 -1.334652 39 1 0 -2.819420 0.073366 -2.525220 40 1 0 -5.988209 -1.460382 0.956066 41 1 0 -5.217788 -0.304260 -3.114148 42 1 0 -3.535924 2.286890 2.281550 43 1 0 3.087792 -1.346495 3.205453 44 1 0 -2.684701 4.511183 -1.138078 45 1 0 5.112685 -0.974467 2.275196 46 1 0 3.101193 -0.074081 -1.415151 47 1 0 7.248490 -0.272109 1.295140 48 1 0 5.257177 0.629216 -2.416494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435418 0.000000 3 F 8.753237 4.678693 0.000000 4 O 4.618320 4.274774 6.296942 0.000000 5 N 5.082666 3.630882 6.194854 2.936856 0.000000 6 N 2.562790 5.332448 8.723280 3.129833 4.804201 7 N 5.940892 4.755155 6.544129 2.781003 1.351393 8 N 7.164271 4.985418 6.368447 4.787471 2.190082 9 N 9.350881 12.852091 15.805635 9.557718 11.084184 10 C 3.866248 2.900170 5.674606 1.405866 2.478442 11 C 2.833643 3.089958 6.371645 2.392952 3.839618 12 C 3.678594 2.974581 6.387564 2.408009 1.449571 13 C 5.019905 2.372364 4.139338 2.419962 2.914917 14 C 3.911935 4.084922 6.389836 2.820837 5.029391 15 C 1.750362 4.143055 7.840782 3.025936 4.304370 16 C 5.229540 1.352158 3.592010 3.738667 3.479817 17 C 6.262982 3.616380 3.612889 2.746071 3.654733 18 C 2.537813 6.256308 9.980961 4.404042 5.657272 19 C 6.536070 2.333646 2.345387 4.868695 4.518465 20 C 7.407761 4.111161 2.355587 4.135295 4.654902 21 C 5.964576 3.827160 6.085004 4.205048 1.342135 22 C 1.711960 6.005852 10.154635 5.146670 5.875806 23 C 7.498454 3.590037 1.341082 4.993870 4.994805 24 C 3.978673 7.635859 11.142008 5.201198 6.610314 25 C 7.082493 5.387072 6.604391 4.022030 2.089601 26 C 4.701785 8.724100 12.444993 6.571100 7.744971 27 C 4.976151 8.066641 11.088773 4.920015 6.682408 28 C 6.076710 10.000605 13.552066 7.494735 8.762270 29 C 6.293477 9.430382 12.312119 6.091636 7.834939 30 C 6.765454 10.322873 13.496554 7.292769 8.806684 31 C 8.189836 11.713370 14.757454 8.517944 10.043040 32 H 2.767602 2.328739 6.075570 3.304382 4.104937 33 H 3.287813 3.904197 7.443936 2.594004 2.072556 34 H 3.411681 2.323230 6.355739 3.355813 2.059498 35 H 4.382322 4.946955 6.943947 2.535482 5.198912 36 H 4.780616 3.894319 5.456094 3.108862 5.178509 37 H 3.812618 4.588638 7.075999 3.849939 5.939906 38 H 5.210860 4.611510 6.398228 0.977243 2.441719 39 H 6.474917 4.494604 4.497571 2.323758 3.846984 40 H 6.936081 2.569758 2.610189 5.841582 5.223392 41 H 8.364039 5.195124 2.599157 4.754427 5.447607 42 H 5.868489 3.452093 6.108649 4.878774 2.131585 43 H 2.446705 6.815585 11.113115 6.191465 6.700106 44 H 8.017079 6.388662 7.099916 4.616595 3.130823 45 H 4.431922 8.695475 12.678409 7.067087 7.995045 46 H 4.908729 7.450645 10.169191 3.990550 6.021940 47 H 6.774886 10.856322 14.543488 8.533844 9.670796 48 H 7.117338 9.909696 12.435016 6.245729 8.136367 6 7 8 9 10 6 N 0.000000 7 N 5.086427 0.000000 8 N 6.957113 2.255138 0.000000 9 N 7.613546 10.692138 12.683160 0.000000 10 C 3.231894 2.977392 4.495601 10.388929 0.000000 11 C 2.497020 4.455046 5.938128 10.054219 1.562065 12 C 3.575991 2.427985 3.609081 10.426152 1.547377 13 C 4.674729 3.424424 4.399214 11.835412 1.535378 14 C 3.027818 5.388681 7.024102 10.108740 2.554706 15 C 1.299091 4.889410 6.492803 8.873189 2.558210 16 C 5.522820 4.315988 4.681075 12.932432 2.578567 17 C 5.506376 3.701765 4.710188 12.235640 2.548808 18 C 1.377661 5.991420 7.757305 6.864822 4.443556 19 C 6.854498 5.237143 5.227658 14.231504 3.868743 20 C 6.841870 4.729550 5.250769 13.590643 3.844995 21 C 6.050147 2.199270 1.324487 12.272682 3.599572 22 C 2.315519 6.478202 7.949011 7.772188 4.818596 23 C 7.400526 5.384430 5.471749 14.507927 4.333525 24 C 2.454780 6.706101 8.604146 5.394903 5.553752 25 C 6.395826 1.323698 1.353737 11.730306 4.125443 26 C 3.743528 7.892835 9.681709 4.832806 6.844030 27 C 2.833872 6.503430 8.580517 4.833363 5.614163 28 C 4.879055 8.751049 10.606769 3.510820 7.943979 29 C 4.218730 7.516076 9.607939 3.511213 6.907706 30 C 5.073768 8.586773 10.577198 2.591947 7.976367 31 C 6.468336 9.718044 11.713788 1.163475 9.294003 32 H 3.329761 4.967683 6.091981 10.941620 2.142963 33 H 2.956332 2.729307 4.163871 9.447652 2.161173 34 H 4.054159 3.302957 3.920404 11.103151 2.194578 35 H 2.801983 5.298942 7.175055 9.330023 2.834200 36 H 4.066004 5.517590 6.980368 11.076182 2.770752 37 H 3.259252 6.391558 7.982087 10.148805 3.502928 38 H 3.782062 1.927299 4.058860 9.719756 1.934599 39 H 5.282831 3.544791 4.942524 11.538907 2.710234 40 H 7.584472 6.074789 5.785960 15.067997 4.731437 41 H 7.585058 5.302473 5.833697 14.003837 4.714280 42 H 6.400825 3.228283 2.153042 12.877988 4.007344 43 H 3.359544 7.337267 8.691291 7.741990 5.837794 44 H 7.099561 2.102899 2.150335 11.891990 4.960031 45 H 4.105492 8.308427 9.941857 5.633968 7.136178 46 H 2.455927 5.753144 7.912253 5.652109 4.831505 47 H 5.844672 9.703635 11.484378 3.494203 8.923408 48 H 4.848455 7.648604 9.799969 3.494845 7.233540 11 12 13 14 15 11 C 0.000000 12 C 2.545280 0.000000 13 C 2.527978 2.530699 0.000000 14 C 1.531316 3.905619 3.076246 0.000000 15 C 1.505821 2.905816 3.876182 2.487607 0.000000 16 C 3.158328 3.108126 1.395943 3.820661 4.489581 17 C 3.577200 3.637655 1.397339 3.643332 4.924971 18 C 3.675891 4.449356 5.914688 4.279613 2.220833 19 C 4.440021 4.410065 2.452113 4.841977 5.828732 20 C 4.751650 4.804543 2.443032 4.697242 6.177847 21 C 4.901758 2.534094 3.616853 6.121409 5.433754 22 C 3.914341 4.585234 6.198416 4.754673 2.438987 23 C 5.076041 5.090390 2.798266 5.187491 6.533075 24 C 4.942539 5.569984 7.052827 5.334986 3.584914 25 C 5.642838 3.477787 4.229709 6.575124 6.147961 26 C 6.170779 6.714037 8.349248 6.603594 4.730013 27 C 5.227257 5.814870 7.068085 5.391801 4.125482 28 C 7.363922 7.841159 9.454535 7.682153 5.978450 29 C 6.589828 7.083480 8.339367 6.663899 5.510862 30 C 7.548884 8.007252 9.455240 7.713005 6.309731 31 C 8.923458 9.328876 10.754851 9.019840 7.720123 32 H 1.094037 2.816007 2.633155 2.149929 2.107624 33 H 2.798495 1.092942 3.467201 4.149574 2.577987 34 H 2.763556 1.089663 2.833391 4.234794 3.120508 35 H 2.167949 4.188571 3.548371 1.091079 2.748622 36 H 2.172479 4.242540 2.704767 1.092898 3.442709 37 H 2.164148 4.701865 4.017269 1.093091 2.717367 38 H 3.221435 2.407504 2.738671 3.786579 3.747177 39 H 3.769804 3.868696 2.131272 3.662285 4.955289 40 H 5.148545 5.095895 3.427877 5.614580 6.466895 41 H 5.636622 5.710559 3.428072 5.407155 7.036881 42 H 5.091069 2.873872 3.922925 6.396268 5.617138 43 H 4.948519 5.463231 7.199765 5.794892 3.499034 44 H 6.490742 4.460647 5.028660 7.291412 6.985126 45 H 6.354841 6.894758 8.616399 6.903481 4.858925 46 H 4.578038 5.210057 6.222374 4.641475 3.720394 47 H 8.301864 8.746081 10.438502 8.653175 6.874076 48 H 7.054558 7.511405 8.588513 6.998724 6.142233 16 17 18 19 20 16 C 0.000000 17 C 2.371832 0.000000 18 C 6.645927 6.828847 0.000000 19 C 1.385377 2.783677 8.005715 0.000000 20 C 2.759340 1.391692 8.163472 2.425717 0.000000 21 C 3.760825 4.289701 6.826652 4.519222 4.974346 22 C 6.661546 7.304479 1.373702 8.014344 8.569898 23 C 2.368692 2.386242 8.656160 1.387094 1.386396 24 C 7.921977 7.811522 1.470134 9.273931 9.180128 25 C 4.900064 4.329145 7.254999 5.569269 5.059402 26 C 9.135304 9.171046 2.510469 10.500983 10.535847 27 C 8.123901 7.594602 2.482878 9.427003 8.966799 28 C 10.332504 10.167631 3.780010 11.690942 11.545599 29 C 9.446065 8.764843 3.762667 10.732161 10.126735 30 C 10.477253 9.991054 4.272904 11.801437 11.365433 31 C 11.823097 11.209501 5.701356 13.132998 12.574352 32 H 2.736056 3.858427 4.307785 3.968294 4.825850 33 H 4.143985 4.489712 3.626558 5.475193 5.746935 34 H 2.901457 4.126112 4.781180 4.178348 5.122382 35 H 4.556069 3.855357 4.098058 5.576136 5.004550 36 H 3.356674 3.021092 5.346805 4.140532 3.861748 37 H 4.533950 4.645796 4.294040 5.498259 5.590827 38 H 4.028750 2.906774 4.931838 5.084758 4.228023 39 H 3.352699 1.084066 6.624783 3.867687 2.147996 40 H 2.152994 3.867080 8.654744 1.083460 3.412033 41 H 3.843454 2.165732 8.933662 3.401761 1.084191 42 H 3.688581 4.781373 7.098544 4.375028 5.345090 43 H 7.579627 8.343525 2.220254 8.921409 9.595496 44 H 5.787358 4.880355 7.960140 6.352701 5.516376 45 H 9.257740 9.561473 2.743881 10.625374 10.900042 46 H 7.362151 6.635063 2.671512 8.620780 7.996216 47 H 11.263399 11.197598 4.655091 12.630348 12.574077 48 H 9.785851 8.847440 4.630256 11.017732 10.176664 21 22 23 24 25 21 C 0.000000 22 C 6.881228 0.000000 23 C 5.052505 8.855391 0.000000 24 C 7.818057 2.538023 9.812371 0.000000 25 C 2.090491 7.672071 5.614740 7.946332 0.000000 26 C 8.880346 3.026398 11.114506 1.403754 9.084059 27 C 7.961107 3.775694 9.774513 1.403333 7.731812 28 C 9.914847 4.409429 12.221168 2.425825 9.905482 29 C 9.097534 4.957518 11.010567 2.426709 8.676469 30 C 10.017678 5.217046 12.179283 2.802958 9.724098 31 C 11.242538 6.621727 13.450676 4.231429 10.798976 32 H 4.938825 4.211740 4.843400 5.688767 6.033338 33 H 3.203861 3.831423 6.132569 4.649163 3.869744 34 H 2.647388 4.602693 5.115915 6.043360 4.137085 35 H 6.404882 4.869338 5.736744 4.903630 6.529613 36 H 6.146165 5.778736 4.328430 6.399813 6.582767 37 H 7.001388 4.627321 5.943233 5.356905 7.592727 38 H 3.681056 5.669383 5.132187 5.622832 3.147449 39 H 4.672108 7.291231 3.372841 7.438589 4.266228 40 H 5.033738 8.512461 2.162806 9.986660 6.320165 41 H 5.756586 9.443580 2.145678 9.854477 5.521690 42 H 1.081060 6.946570 5.145773 8.205313 3.150080 43 H 7.618278 1.080732 9.826016 2.947456 8.478532 44 H 3.136176 8.491879 6.205279 8.510814 1.081448 45 H 9.048144 2.730306 11.356657 2.165211 9.479134 46 H 7.339988 4.041469 8.870248 2.147693 7.000410 47 H 10.777468 5.068892 13.211057 3.408723 10.829695 48 H 9.410652 5.899165 11.164510 3.409995 8.760154 26 27 28 29 30 26 C 0.000000 27 C 2.415372 0.000000 28 C 1.385048 2.789607 0.000000 29 C 2.790806 1.385805 2.428548 0.000000 30 C 2.412397 2.411500 1.403349 1.402245 0.000000 31 C 3.717888 3.717919 2.452640 2.452505 1.428472 32 H 6.806289 6.146499 8.075636 7.525683 8.395152 33 H 5.741829 4.943915 6.840369 6.183496 7.035142 34 H 7.078631 6.495026 8.296692 7.803231 8.621594 35 H 6.233431 4.706218 7.177495 5.892709 7.035817 36 H 7.686074 6.380752 8.749114 7.621885 8.725817 37 H 6.503613 5.567310 7.605773 6.818282 7.747590 38 H 6.955408 5.269073 7.810326 6.347430 7.549873 39 H 8.828124 7.042137 9.717025 8.120115 9.406456 40 H 11.154357 10.248562 12.393148 11.580998 12.593814 41 H 11.235478 9.511179 12.172805 10.593655 11.885320 42 H 9.198141 8.510885 10.312948 9.702982 10.547351 43 H 2.919514 4.320249 4.254211 5.320143 5.296814 44 H 9.648362 8.145203 10.358244 8.968119 10.050082 45 H 1.084788 3.405114 2.130575 3.875483 3.388902 46 H 3.394228 1.084068 3.873609 2.146638 3.397512 47 H 2.146617 3.874315 1.084717 3.411334 2.160251 48 H 3.875653 2.148246 3.411438 1.084855 2.159050 31 32 33 34 35 31 C 0.000000 32 H 9.795573 0.000000 33 H 8.351460 3.259034 0.000000 34 H 9.982313 2.604956 1.778646 0.000000 35 H 8.278383 3.059936 4.262044 4.745414 0.000000 36 H 10.006303 2.496557 4.718582 4.530513 1.776049 37 H 9.057852 2.474896 4.854642 4.874014 1.774055 38 H 8.717233 4.033504 2.588680 3.459634 3.490348 39 H 10.556208 4.319561 4.524738 4.582984 3.555972 40 H 13.952062 4.492478 6.154406 4.660376 6.444461 41 H 13.031642 5.806113 6.598457 6.121320 5.567586 42 H 11.818400 4.899003 3.588680 2.547637 6.836681 43 H 6.630680 5.144385 4.672164 5.383922 5.925877 44 H 11.027976 6.965483 4.763396 5.189184 7.126370 45 H 4.581196 6.835189 5.944008 7.097043 6.693609 46 H 4.596196 5.583530 4.456152 5.990316 3.856772 47 H 2.676259 8.951266 7.728357 9.135465 8.194260 48 H 2.676023 8.056802 6.673593 8.327655 6.113552 36 37 38 39 40 36 H 0.000000 37 H 1.771951 0.000000 38 H 3.993464 4.820373 0.000000 39 H 3.181403 4.721073 2.417725 0.000000 40 H 4.940787 6.140242 6.063276 4.951056 0.000000 41 H 4.534265 6.300557 4.775719 2.498320 4.300792 42 H 6.408142 7.174026 4.510506 5.340234 4.670402 43 H 6.813682 5.587713 6.664255 8.351753 9.351284 44 H 7.268396 8.340481 3.672206 4.651509 7.138501 45 H 7.990465 6.708416 7.479717 9.330608 11.189551 46 H 5.557925 4.965699 4.358115 6.025583 9.495353 47 H 9.731389 8.514979 8.840579 10.773919 13.294253 48 H 7.873022 7.237349 6.434887 8.096432 11.924734 41 42 43 44 45 41 H 0.000000 42 H 6.217418 0.000000 43 H 10.488388 7.611091 0.000000 44 H 5.788771 4.167243 9.300556 0.000000 45 H 11.671027 9.243101 2.259197 10.126304 0.000000 46 H 8.493822 7.955570 4.792619 7.387692 4.298308 47 H 13.223121 11.127671 4.702660 11.290205 2.452648 48 H 10.539591 10.106341 6.341605 8.931823 4.960306 46 47 48 46 H 0.000000 47 H 4.958323 0.000000 48 H 2.479029 4.307429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2749150 0.0624443 0.0594477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1526962890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000608 -0.001253 -0.000303 Rot= 1.000000 -0.000008 0.000080 -0.000003 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 964. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1624 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 964. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1626 723. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1794.20892306 A.U. after 9 cycles NFock= 9 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 -0.000149030 0.000029249 -0.000123188 2 9 0.000136223 0.000085567 0.000054286 3 9 0.000088684 0.000022646 0.000046857 4 8 0.000082697 0.000430890 0.000032044 5 7 -0.000102052 -0.000170899 -0.000058675 6 7 0.000016057 -0.000076224 0.000183831 7 7 0.000004523 0.000014421 0.000201322 8 7 0.000254519 -0.000307053 -0.000152094 9 7 -0.000208340 -0.000064587 0.000087327 10 6 0.000037621 -0.000132249 0.000156297 11 6 0.000029633 0.000008905 -0.000177957 12 6 -0.000201964 0.000101636 -0.000083686 13 6 0.000043719 -0.000009238 -0.000212061 14 6 -0.000013940 0.000057715 -0.000027667 15 6 0.000150296 -0.000090380 0.000063196 16 6 0.000017501 -0.000035521 0.000035695 17 6 0.000096399 -0.000009140 0.000118184 18 6 -0.000093914 0.000140380 -0.000087274 19 6 0.000015535 0.000027517 -0.000062902 20 6 -0.000056212 -0.000050597 0.000073670 21 6 0.000186958 0.000190889 0.000124569 22 6 0.000106194 -0.000051214 0.000034510 23 6 -0.000101308 -0.000002213 -0.000108568 24 6 0.000092101 -0.000002654 -0.000055374 25 6 -0.000109719 0.000223630 -0.000190811 26 6 -0.000048550 0.000083739 -0.000184969 27 6 -0.000064552 -0.000067411 0.000105093 28 6 -0.000192887 -0.000002844 -0.000112697 29 6 0.000081992 -0.000063118 0.000250111 30 6 -0.000003796 0.000001199 -0.000013501 31 6 0.000353354 0.000113929 -0.000135413 32 1 0.000017138 -0.000080022 0.000056682 33 1 0.000011278 -0.000067620 0.000001676 34 1 -0.000125437 -0.000108286 0.000105468 35 1 -0.000036307 0.000039184 0.000094949 36 1 -0.000096134 0.000031886 -0.000027523 37 1 -0.000002138 -0.000025490 0.000010884 38 1 -0.000200124 -0.000162529 -0.000079411 39 1 0.000051729 -0.000009625 0.000020250 40 1 0.000009341 0.000000652 -0.000022562 41 1 -0.000004168 0.000000167 0.000035650 42 1 -0.000060547 -0.000031489 0.000037253 43 1 0.000005370 -0.000010059 -0.000044489 44 1 -0.000009321 0.000046128 -0.000006874 45 1 -0.000021222 -0.000026268 0.000059488 46 1 -0.000073507 -0.000023191 0.000028026 47 1 0.000044933 0.000021535 -0.000050311 48 1 0.000041376 0.000008058 0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430890 RMS 0.000108366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292490 RMS 0.000087062 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= -1.52D-05 DEPred=-3.46D-05 R= 4.40D-01 Trust test= 4.40D-01 RLast= 6.31D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00301 0.00363 0.00679 0.00712 0.00918 Eigenvalues --- 0.00931 0.01151 0.01240 0.01485 0.01671 Eigenvalues --- 0.01691 0.01694 0.01709 0.01784 0.01820 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02170 0.02171 0.02172 0.02180 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02335 0.02389 0.02487 Eigenvalues --- 0.02532 0.02559 0.02924 0.03760 0.04793 Eigenvalues --- 0.04833 0.05125 0.05514 0.05588 0.05668 Eigenvalues --- 0.05833 0.06603 0.07418 0.09276 0.12798 Eigenvalues --- 0.14397 0.15859 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16102 0.16840 Eigenvalues --- 0.17089 0.18399 0.18971 0.21854 0.22247 Eigenvalues --- 0.22547 0.22986 0.23269 0.23474 0.23637 Eigenvalues --- 0.24031 0.24161 0.24637 0.24827 0.24910 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25120 Eigenvalues --- 0.26149 0.27415 0.27869 0.29152 0.29323 Eigenvalues --- 0.29789 0.31641 0.32435 0.33108 0.34263 Eigenvalues --- 0.34437 0.34444 0.34533 0.34795 0.34976 Eigenvalues --- 0.35323 0.35385 0.35402 0.35438 0.35485 Eigenvalues --- 0.35497 0.35597 0.35719 0.35831 0.35930 Eigenvalues --- 0.35955 0.39707 0.40878 0.41545 0.42289 Eigenvalues --- 0.42729 0.42902 0.44439 0.44745 0.45401 Eigenvalues --- 0.46377 0.46604 0.47102 0.47383 0.47528 Eigenvalues --- 0.47842 0.47996 0.48073 0.48785 0.51853 Eigenvalues --- 0.52791 0.52889 0.54899 0.56256 0.58936 Eigenvalues --- 0.61159 0.64659 1.25833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.07248894D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44620 0.35816 0.10667 0.07108 0.01789 Iteration 1 RMS(Cart)= 0.01126870 RMS(Int)= 0.00002578 Iteration 2 RMS(Cart)= 0.00005820 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00012 0.00042 -0.00084 -0.00042 3.30728 R2 3.23514 0.00014 0.00012 0.00031 0.00042 3.23556 R3 2.55521 0.00008 0.00016 0.00001 0.00017 2.55538 R4 2.53428 -0.00010 -0.00024 0.00007 -0.00017 2.53411 R5 2.65670 0.00007 0.00003 -0.00017 -0.00014 2.65656 R6 1.84672 -0.00012 -0.00009 0.00012 0.00003 1.84675 R7 2.55376 0.00007 0.00036 -0.00050 -0.00014 2.55363 R8 2.73929 -0.00009 -0.00029 0.00052 0.00023 2.73952 R9 2.53627 -0.00011 -0.00004 0.00008 0.00003 2.53630 R10 2.45493 -0.00014 -0.00012 -0.00015 -0.00027 2.45466 R11 2.60340 -0.00016 0.00029 -0.00083 -0.00054 2.60286 R12 2.50143 -0.00001 -0.00012 0.00028 0.00016 2.50158 R13 2.50292 -0.00002 0.00018 -0.00053 -0.00035 2.50257 R14 2.55819 -0.00012 0.00022 -0.00074 -0.00051 2.55768 R15 2.19865 -0.00024 0.00003 -0.00025 -0.00022 2.19843 R16 2.95187 0.00000 0.00101 -0.00163 -0.00062 2.95125 R17 2.92412 -0.00012 0.00023 -0.00041 -0.00017 2.92394 R18 2.90144 -0.00028 0.00020 -0.00109 -0.00089 2.90055 R19 2.89377 -0.00012 0.00021 -0.00074 -0.00053 2.89324 R20 2.84559 0.00004 0.00019 -0.00029 -0.00010 2.84549 R21 2.06743 0.00006 -0.00020 0.00061 0.00041 2.06784 R22 2.06536 -0.00000 -0.00006 0.00008 0.00003 2.06539 R23 2.05917 0.00017 -0.00004 0.00041 0.00037 2.05953 R24 2.63795 -0.00013 -0.00009 -0.00009 -0.00019 2.63776 R25 2.64059 -0.00021 0.00025 -0.00081 -0.00056 2.64003 R26 2.06184 -0.00008 -0.00004 -0.00014 -0.00018 2.06166 R27 2.06528 0.00009 -0.00002 0.00027 0.00025 2.06552 R28 2.06564 0.00003 -0.00005 0.00016 0.00011 2.06575 R29 2.61798 -0.00000 -0.00012 0.00017 0.00006 2.61804 R30 2.62992 0.00005 -0.00010 0.00022 0.00012 2.63004 R31 2.04859 0.00002 -0.00001 0.00008 0.00007 2.04866 R32 2.59592 0.00001 -0.00016 0.00029 0.00013 2.59605 R33 2.77815 -0.00000 0.00013 -0.00023 -0.00010 2.77805 R34 2.62123 0.00000 0.00016 -0.00025 -0.00008 2.62115 R35 2.04744 -0.00002 0.00005 -0.00015 -0.00009 2.04735 R36 2.61991 -0.00005 0.00014 -0.00030 -0.00016 2.61975 R37 2.04882 -0.00003 0.00009 -0.00022 -0.00014 2.04869 R38 2.04291 0.00006 0.00004 0.00008 0.00012 2.04303 R39 2.04229 -0.00003 0.00009 -0.00024 -0.00015 2.04214 R40 2.65271 -0.00013 0.00006 -0.00042 -0.00036 2.65235 R41 2.65192 -0.00020 0.00044 -0.00116 -0.00073 2.65119 R42 2.04364 0.00004 0.00010 -0.00010 0.00000 2.04364 R43 2.61736 0.00000 -0.00013 0.00023 0.00010 2.61746 R44 2.04995 0.00007 -0.00000 0.00019 0.00019 2.05014 R45 2.61879 0.00009 -0.00021 0.00052 0.00030 2.61910 R46 2.04859 0.00005 -0.00011 0.00032 0.00021 2.04880 R47 2.65195 -0.00014 0.00026 -0.00076 -0.00050 2.65144 R48 2.04982 0.00001 0.00004 -0.00003 0.00001 2.04983 R49 2.64986 -0.00012 0.00012 -0.00047 -0.00034 2.64952 R50 2.05008 0.00000 0.00008 -0.00013 -0.00005 2.05003 R51 2.69942 0.00016 -0.00018 0.00070 0.00051 2.69994 A1 1.56313 -0.00002 0.00015 -0.00038 -0.00022 1.56291 A2 1.87049 -0.00010 0.00048 -0.00065 -0.00017 1.87032 A3 2.09695 -0.00022 -0.00025 0.00048 0.00023 2.09718 A4 1.91064 -0.00004 0.00004 -0.00059 -0.00054 1.91010 A5 2.27496 0.00027 0.00021 0.00018 0.00039 2.27535 A6 1.95647 0.00011 0.00028 -0.00012 0.00016 1.95663 A7 1.79287 0.00016 0.00080 -0.00061 0.00019 1.79306 A8 1.79100 0.00027 0.00130 -0.00146 -0.00016 1.79084 A9 1.87360 0.00010 0.00087 -0.00102 -0.00015 1.87345 A10 1.90513 -0.00012 0.00023 -0.00023 -0.00000 1.90513 A11 1.93119 0.00001 -0.00042 0.00047 0.00005 1.93124 A12 1.91780 0.00018 -0.00002 0.00126 0.00124 1.91904 A13 1.90938 -0.00016 -0.00034 -0.00079 -0.00113 1.90825 A14 1.92603 0.00000 -0.00029 0.00029 0.00000 1.92604 A15 1.94339 -0.00022 0.00005 -0.00143 -0.00138 1.94202 A16 1.97193 0.00008 0.00048 -0.00027 0.00021 1.97214 A17 1.85408 0.00008 -0.00026 0.00094 0.00068 1.85475 A18 1.91950 0.00011 0.00011 0.00011 0.00023 1.91973 A19 1.89909 0.00001 -0.00024 0.00026 0.00002 1.89912 A20 1.87206 -0.00006 -0.00020 0.00051 0.00031 1.87237 A21 1.94674 -0.00013 -0.00007 0.00055 0.00048 1.94722 A22 1.89179 -0.00004 -0.00051 0.00047 -0.00004 1.89174 A23 1.87721 0.00018 0.00049 -0.00015 0.00034 1.87755 A24 1.89634 -0.00002 -0.00009 -0.00069 -0.00078 1.89556 A25 1.94557 0.00001 0.00008 -0.00025 -0.00017 1.94539 A26 1.90518 0.00001 0.00009 0.00009 0.00018 1.90536 A27 2.14907 -0.00029 0.00002 -0.00063 -0.00061 2.14846 A28 2.10547 0.00016 0.00003 0.00019 0.00022 2.10570 A29 2.02863 0.00013 -0.00006 0.00043 0.00038 2.02901 A30 1.92679 -0.00011 -0.00009 -0.00078 -0.00087 1.92592 A31 1.93118 -0.00004 0.00003 -0.00028 -0.00025 1.93093 A32 1.91947 0.00003 -0.00003 0.00034 0.00031 1.91978 A33 1.89932 0.00006 0.00005 0.00010 0.00015 1.89947 A34 1.89594 0.00005 0.00009 0.00021 0.00030 1.89624 A35 1.89033 0.00002 -0.00006 0.00044 0.00038 1.89071 A36 1.98169 -0.00000 -0.00035 0.00057 0.00023 1.98191 A37 2.10815 0.00007 0.00024 -0.00008 0.00016 2.10831 A38 2.19291 -0.00007 0.00007 -0.00038 -0.00031 2.19260 A39 2.08329 -0.00015 -0.00007 -0.00026 -0.00033 2.08296 A40 2.04126 0.00020 -0.00004 0.00061 0.00057 2.04183 A41 2.15863 -0.00005 0.00011 -0.00035 -0.00024 2.15839 A42 2.13477 -0.00007 -0.00000 -0.00024 -0.00024 2.13453 A43 2.05659 -0.00002 -0.00020 -0.00007 -0.00027 2.05632 A44 2.09179 0.00009 0.00020 0.00031 0.00051 2.09231 A45 2.00044 -0.00004 -0.00004 -0.00010 -0.00014 2.00030 A46 2.07776 -0.00009 0.00030 -0.00095 -0.00065 2.07710 A47 2.20498 0.00013 -0.00026 0.00105 0.00079 2.20577 A48 2.04864 -0.00000 -0.00000 0.00008 0.00008 2.04872 A49 2.11033 0.00001 0.00004 -0.00001 0.00004 2.11036 A50 2.12422 -0.00001 -0.00004 -0.00007 -0.00012 2.12410 A51 2.06643 0.00002 0.00002 0.00013 0.00016 2.06659 A52 2.12111 0.00000 0.00010 -0.00008 0.00002 2.12113 A53 2.09565 -0.00002 -0.00013 -0.00005 -0.00018 2.09547 A54 1.92732 -0.00012 -0.00083 0.00133 0.00050 1.92782 A55 2.14395 0.00008 0.00013 -0.00007 0.00006 2.14401 A56 2.21186 0.00004 0.00069 -0.00123 -0.00054 2.21133 A57 1.92302 -0.00005 -0.00005 0.00002 -0.00002 1.92300 A58 2.10611 0.00005 0.00020 -0.00009 0.00010 2.10621 A59 2.25404 -0.00000 -0.00015 0.00006 -0.00008 2.25395 A60 2.06916 -0.00001 0.00008 -0.00015 -0.00007 2.06909 A61 2.08477 0.00004 -0.00001 0.00021 0.00020 2.08498 A62 2.12925 -0.00003 -0.00007 -0.00006 -0.00013 2.12912 A63 2.12458 0.00013 -0.00043 0.00129 0.00087 2.12544 A64 2.08629 -0.00010 0.00022 -0.00083 -0.00060 2.08568 A65 2.07232 -0.00004 0.00020 -0.00047 -0.00026 2.07206 A66 2.00290 -0.00027 -0.00131 0.00133 0.00002 2.00292 A67 2.12244 0.00016 0.00055 -0.00035 0.00021 2.12265 A68 2.15783 0.00011 0.00076 -0.00099 -0.00023 2.15760 A69 2.10975 0.00003 -0.00013 0.00030 0.00018 2.10993 A70 2.10126 -0.00004 0.00004 -0.00028 -0.00024 2.10102 A71 2.07215 0.00001 0.00009 -0.00003 0.00006 2.07221 A72 2.11061 -0.00003 -0.00007 -0.00008 -0.00015 2.11046 A73 2.07429 -0.00006 0.00006 -0.00056 -0.00051 2.07379 A74 2.09828 0.00009 0.00001 0.00065 0.00066 2.09893 A75 2.09090 0.00008 -0.00012 0.00054 0.00042 2.09132 A76 2.09848 0.00003 -0.00008 0.00046 0.00038 2.09886 A77 2.09381 -0.00011 0.00019 -0.00100 -0.00080 2.09300 A78 2.09005 0.00012 -0.00020 0.00090 0.00070 2.09075 A79 2.09986 -0.00001 0.00003 -0.00001 0.00002 2.09988 A80 2.09328 -0.00010 0.00016 -0.00088 -0.00072 2.09256 A81 2.09273 -0.00016 0.00030 -0.00118 -0.00088 2.09185 A82 2.09465 0.00006 -0.00017 0.00054 0.00036 2.09501 A83 2.09580 0.00010 -0.00013 0.00065 0.00052 2.09633 A84 3.14134 0.00001 0.00026 -0.00052 -0.00026 3.14108 A85 3.14118 0.00000 0.00009 -0.00022 -0.00013 3.14105 D1 0.00681 -0.00000 0.00004 -0.00059 -0.00056 0.00625 D2 3.11834 0.00003 -0.00096 0.00312 0.00217 3.12051 D3 -0.00486 0.00002 0.00025 0.00055 0.00080 -0.00407 D4 3.13086 0.00001 0.00025 0.00006 0.00031 3.13117 D5 -2.79263 -0.00025 -0.00034 -0.00420 -0.00454 -2.79717 D6 -0.71467 -0.00005 0.00027 -0.00341 -0.00314 -0.71781 D7 1.40812 -0.00012 -0.00021 -0.00289 -0.00311 1.40501 D8 3.10808 -0.00001 -0.00019 -0.00049 -0.00068 3.10740 D9 0.00094 -0.00007 -0.00035 -0.00258 -0.00293 -0.00199 D10 -0.99106 0.00005 -0.00237 0.00420 0.00183 -0.98923 D11 1.09593 -0.00008 -0.00285 0.00399 0.00114 1.09707 D12 -3.12950 0.00000 -0.00275 0.00427 0.00152 -3.12798 D13 2.10791 0.00010 -0.00217 0.00677 0.00460 2.11251 D14 -2.08828 -0.00002 -0.00265 0.00656 0.00391 -2.08437 D15 -0.03053 0.00006 -0.00256 0.00684 0.00428 -0.02625 D16 -0.00629 0.00008 0.00041 0.00262 0.00303 -0.00326 D17 -3.13811 0.00000 0.00034 0.00015 0.00049 -3.13762 D18 -3.10879 0.00003 0.00024 0.00024 0.00048 -3.10831 D19 0.04257 -0.00004 0.00017 -0.00222 -0.00206 0.04051 D20 -0.00669 -0.00001 -0.00032 0.00046 0.00014 -0.00655 D21 -3.11651 -0.00005 0.00074 -0.00348 -0.00275 -3.11925 D22 0.00286 0.00003 0.00052 -0.00002 0.00050 0.00336 D23 -3.13346 0.00001 0.00009 -0.00013 -0.00004 -3.13349 D24 0.00473 0.00003 0.00018 0.00180 0.00198 0.00672 D25 -3.14125 0.00001 0.00019 0.00027 0.00047 -3.14079 D26 0.00850 -0.00005 -0.00027 -0.00141 -0.00168 0.00683 D27 3.13985 0.00003 -0.00020 0.00119 0.00099 3.14085 D28 -0.00836 0.00001 0.00005 -0.00029 -0.00025 -0.00861 D29 3.13772 0.00003 0.00004 0.00127 0.00130 3.13902 D30 -0.91868 -0.00006 -0.00538 -0.00160 -0.00698 -0.92566 D31 1.25166 -0.00002 -0.00482 -0.00277 -0.00760 1.24406 D32 -2.98368 0.00001 -0.00496 -0.00171 -0.00667 -2.99035 D33 -2.98847 -0.00006 -0.00616 -0.00142 -0.00758 -2.99605 D34 -0.81814 -0.00003 -0.00560 -0.00260 -0.00819 -0.82633 D35 1.22971 -0.00000 -0.00574 -0.00153 -0.00727 1.22243 D36 1.17768 -0.00007 -0.00557 -0.00208 -0.00765 1.17004 D37 -2.93517 -0.00004 -0.00501 -0.00325 -0.00826 -2.94343 D38 -0.88732 -0.00001 -0.00515 -0.00219 -0.00734 -0.89466 D39 1.16530 -0.00028 -0.00932 0.00026 -0.00906 1.15624 D40 -0.91900 -0.00013 -0.00859 -0.00021 -0.00881 -0.92781 D41 -3.01917 -0.00013 -0.00870 0.00028 -0.00842 -3.02759 D42 -3.06762 -0.00013 -0.00814 -0.00038 -0.00852 -3.07614 D43 1.13127 0.00002 -0.00741 -0.00085 -0.00827 1.12300 D44 -0.96890 0.00002 -0.00751 -0.00037 -0.00788 -0.97678 D45 -0.96061 -0.00022 -0.00876 -0.00036 -0.00912 -0.96973 D46 -3.04491 -0.00007 -0.00803 -0.00084 -0.00887 -3.05378 D47 1.13811 -0.00007 -0.00813 -0.00035 -0.00848 1.12963 D48 -3.10189 0.00012 0.00466 -0.00064 0.00402 -3.09787 D49 0.04408 0.00012 0.00371 0.00191 0.00562 0.04970 D50 1.12057 0.00009 0.00405 0.00081 0.00487 1.12544 D51 -2.01664 0.00009 0.00310 0.00336 0.00646 -2.01017 D52 -0.99147 -0.00003 0.00448 -0.00043 0.00405 -0.98741 D53 2.15451 -0.00003 0.00353 0.00212 0.00565 2.16016 D54 1.12563 0.00001 0.00139 -0.00072 0.00067 1.12630 D55 -0.97801 0.00004 0.00136 -0.00015 0.00121 -0.97680 D56 -3.06569 0.00002 0.00143 -0.00074 0.00070 -3.06500 D57 -1.07397 -0.00001 0.00064 0.00060 0.00124 -1.07273 D58 3.10558 0.00001 0.00061 0.00117 0.00178 3.10735 D59 1.01789 -0.00001 0.00068 0.00058 0.00127 1.01916 D60 -3.11982 -0.00001 0.00095 -0.00024 0.00071 -3.11910 D61 1.05973 0.00002 0.00092 0.00033 0.00125 1.06099 D62 -1.02795 -0.00001 0.00100 -0.00025 0.00074 -1.02721 D63 1.93697 0.00006 0.00123 -0.00242 -0.00118 1.93579 D64 -1.23853 0.00010 0.00010 0.00180 0.00190 -1.23663 D65 -2.16288 -0.00008 0.00175 -0.00441 -0.00266 -2.16554 D66 0.94481 -0.00005 0.00061 -0.00020 0.00042 0.94522 D67 -0.10027 -0.00004 0.00141 -0.00374 -0.00233 -0.10260 D68 3.00742 -0.00001 0.00028 0.00048 0.00075 3.00817 D69 -0.00104 0.00004 0.00047 0.00009 0.00055 -0.00049 D70 3.14158 -0.00000 -0.00031 0.00094 0.00062 -3.14099 D71 3.13635 0.00004 0.00138 -0.00235 -0.00098 3.13537 D72 -0.00422 0.00000 0.00060 -0.00151 -0.00091 -0.00513 D73 3.14125 -0.00001 0.00014 -0.00081 -0.00068 3.14057 D74 0.00774 0.00001 0.00005 -0.00044 -0.00039 0.00735 D75 0.00375 -0.00001 -0.00075 0.00157 0.00082 0.00456 D76 -3.12976 0.00001 -0.00084 0.00194 0.00110 -3.12866 D77 -3.13888 -0.00004 -0.00083 0.00125 0.00042 -3.13845 D78 0.00296 -0.00003 -0.00061 0.00086 0.00025 0.00321 D79 0.00171 0.00001 -0.00007 0.00042 0.00036 0.00207 D80 -3.13963 0.00001 0.00015 0.00003 0.00018 -3.13945 D81 -0.00088 0.00001 0.00038 -0.00057 -0.00019 -0.00107 D82 -3.14077 0.00000 0.00016 -0.00046 -0.00029 -3.14107 D83 3.13247 -0.00001 0.00047 -0.00095 -0.00048 3.13199 D84 -0.00742 -0.00001 0.00025 -0.00084 -0.00059 -0.00801 D85 0.00231 -0.00003 -0.00048 -0.00043 -0.00091 0.00140 D86 -3.13277 -0.00002 -0.00048 0.00012 -0.00037 -3.13314 D87 3.13817 -0.00001 -0.00001 -0.00032 -0.00033 3.13785 D88 0.00309 0.00000 -0.00001 0.00022 0.00021 0.00330 D89 -3.03392 -0.00002 0.00130 -0.00341 -0.00211 -3.03603 D90 0.10786 -0.00002 0.00139 -0.00342 -0.00202 0.10584 D91 0.11363 -0.00004 0.00081 -0.00353 -0.00271 0.11092 D92 -3.02778 -0.00004 0.00091 -0.00353 -0.00263 -3.03041 D93 3.14148 0.00001 0.00018 -0.00015 0.00003 3.14151 D94 0.00147 -0.00000 -0.00035 0.00069 0.00034 0.00181 D95 -0.00036 0.00000 -0.00004 0.00025 0.00021 -0.00015 D96 -3.14037 -0.00001 -0.00057 0.00108 0.00051 -3.13986 D97 3.14132 -0.00001 -0.00034 0.00022 -0.00011 3.14121 D98 -0.00187 -0.00000 0.00020 -0.00062 -0.00042 -0.00228 D99 -0.00194 -0.00001 -0.00012 0.00011 -0.00001 -0.00195 D100 3.13806 0.00000 0.00041 -0.00073 -0.00031 3.13774 D101 -3.13622 0.00000 0.00009 -0.00001 0.00008 -3.13614 D102 0.01319 0.00000 0.00008 0.00005 0.00014 0.01333 D103 0.00519 -0.00000 -0.00000 -0.00000 -0.00001 0.00518 D104 -3.12859 -0.00000 -0.00001 0.00006 0.00005 -3.12853 D105 3.13744 -0.00000 -0.00006 -0.00011 -0.00016 3.13727 D106 -0.00213 -0.00000 -0.00005 -0.00012 -0.00017 -0.00230 D107 -0.00398 -0.00000 0.00003 -0.00011 -0.00008 -0.00406 D108 3.13964 -0.00000 0.00004 -0.00012 -0.00009 3.13956 D109 -0.00290 0.00000 -0.00002 0.00011 0.00009 -0.00280 D110 -3.14052 0.00000 -0.00004 0.00008 0.00004 -3.14047 D111 3.13101 0.00000 -0.00001 0.00005 0.00003 3.13104 D112 -0.00661 0.00000 -0.00003 0.00001 -0.00002 -0.00663 D113 0.00049 0.00000 -0.00004 0.00012 0.00008 0.00057 D114 -3.13966 -0.00000 0.00004 -0.00006 -0.00002 -3.13968 D115 3.14002 0.00000 -0.00004 0.00013 0.00008 3.14011 D116 -0.00012 0.00000 0.00004 -0.00006 -0.00002 -0.00014 D117 -0.00069 -0.00000 0.00001 -0.00011 -0.00009 -0.00079 D118 -3.14067 -0.00000 -0.00008 0.00001 -0.00007 -3.14074 D119 3.13694 0.00000 0.00003 -0.00007 -0.00004 3.13690 D120 -0.00304 -0.00000 -0.00007 0.00005 -0.00001 -0.00305 D121 0.00189 0.00000 0.00002 -0.00001 0.00001 0.00189 D122 -3.14132 0.00000 0.00011 -0.00013 -0.00002 -3.14134 D123 -3.14115 0.00000 -0.00007 0.00018 0.00011 -3.14104 D124 -0.00117 0.00000 0.00003 0.00005 0.00008 -0.00109 Item Value Threshold Converged? Maximum Force 0.000292 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.058478 0.000006 NO RMS Displacement 0.011283 0.000004 NO Predicted change in Energy=-1.035757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753909 -1.710983 2.577711 2 9 0 -3.574172 -1.121427 1.741402 3 9 0 -7.006548 -1.117233 -1.438554 4 8 0 -0.867773 0.272052 -1.257659 5 7 0 -2.121454 2.044937 0.712895 6 7 0 1.547254 -1.021440 0.240537 7 7 0 -1.801480 2.739893 -0.400981 8 7 0 -3.480131 3.762913 0.703803 9 7 0 8.642923 0.964379 -1.673304 10 6 0 -1.558703 -0.215536 -0.134662 11 6 0 -0.889053 -1.566034 0.273684 12 6 0 -1.434566 0.805998 1.020823 13 6 0 -3.035438 -0.462324 -0.472720 14 6 0 -0.810998 -2.528771 -0.914221 15 6 0 0.477112 -1.385363 0.880556 16 6 0 -3.969943 -0.899210 0.467605 17 6 0 -3.512320 -0.260572 -1.770260 18 6 0 2.651152 -0.971364 1.062764 19 6 0 -5.304999 -1.126308 0.175359 20 6 0 -4.843571 -0.474833 -2.115009 21 6 0 -3.122530 2.666751 1.355209 22 6 0 2.406450 -1.313831 2.370465 23 6 0 -5.719033 -0.904606 -1.129758 24 6 0 3.945106 -0.565700 0.495092 25 6 0 -2.647492 3.757358 -0.363226 26 6 0 5.129650 -0.613984 1.246430 27 6 0 4.006733 -0.116593 -0.832602 28 6 0 6.338011 -0.221202 0.694983 29 6 0 5.210084 0.277825 -1.395879 30 6 0 6.385499 0.228789 -0.633135 31 6 0 7.629661 0.634046 -1.206839 32 1 0 -1.530818 -2.006159 1.042982 33 1 0 -0.376003 1.028381 1.177501 34 1 0 -1.858900 0.415512 1.945621 35 1 0 -0.157475 -2.123904 -1.688326 36 1 0 -1.803307 -2.694620 -1.341453 37 1 0 -0.411452 -3.492739 -0.588491 38 1 0 -1.057531 1.228679 -1.320026 39 1 0 -2.805236 0.067012 -2.523918 40 1 0 -5.992889 -1.463724 0.941346 41 1 0 -5.200196 -0.314776 -3.126203 42 1 0 -3.546417 2.296421 2.278248 43 1 0 3.090697 -1.347904 3.206202 44 1 0 -2.653756 4.518318 -1.131623 45 1 0 5.114978 -0.968283 2.271731 46 1 0 3.093003 -0.080462 -1.415040 47 1 0 7.247439 -0.263710 1.284689 48 1 0 5.246121 0.625149 -2.422973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447390 0.000000 3 F 8.758289 4.679033 0.000000 4 O 4.612195 4.273259 6.296618 0.000000 5 N 5.084505 3.632365 6.204208 2.932221 0.000000 6 N 2.562664 5.337751 8.717572 3.122510 4.804707 7 N 5.934048 4.758365 6.560999 2.774157 1.351321 8 N 7.169530 4.994220 6.390707 4.780989 2.190325 9 N 9.352284 12.855668 15.789052 9.544916 11.078509 10 C 3.865424 2.898684 5.673818 1.405791 2.478867 11 C 2.833527 3.092205 6.368432 2.392493 3.840681 12 C 3.680831 2.968521 6.387045 2.407869 1.449691 13 C 5.022294 2.372127 4.139017 2.419547 2.920172 14 C 3.912966 4.082656 6.375908 2.822372 5.028281 15 C 1.750137 4.150134 7.839345 3.021209 4.306694 16 C 5.237013 1.352247 3.591929 3.737893 3.484979 17 C 6.261730 3.616168 3.612967 2.745920 3.662777 18 C 2.538037 6.264002 9.977427 4.394688 5.656699 19 C 6.543967 2.334154 2.345223 4.868051 4.525560 20 C 7.408203 4.111127 2.355577 4.135197 4.664354 21 C 5.973763 3.834504 6.099939 4.200666 1.342152 22 C 1.712184 6.016692 10.156369 5.137981 5.876289 23 C 7.502970 3.590404 1.340992 4.993556 5.003774 24 C 3.979034 7.642098 11.134717 5.190161 6.608027 25 C 7.079647 5.393583 6.627167 4.014321 2.089770 26 C 4.703490 8.732640 12.439844 6.559315 7.741643 27 C 4.975256 8.068785 11.075234 4.908414 6.679479 28 C 6.078347 10.007835 13.543711 7.481940 8.757754 29 C 6.293033 9.432051 12.296102 6.079432 7.830777 30 C 6.766612 10.327465 13.483598 7.280238 8.802184 31 C 8.191333 11.717495 14.742432 8.505293 10.037940 32 H 2.768122 2.333631 6.077157 3.304969 4.107211 33 H 3.277408 3.894604 7.443892 2.596897 2.072642 34 H 3.427578 2.312152 6.348247 3.356175 2.059993 35 H 4.381803 4.943865 6.927162 2.535863 5.196375 36 H 4.781918 3.887787 5.437950 3.111814 5.175419 37 H 3.815436 4.588498 7.061228 3.850930 5.939997 38 H 5.207234 4.607474 6.395949 0.977258 2.435359 39 H 6.469575 4.494063 4.497942 2.323621 3.854439 40 H 6.946806 2.570496 2.609882 5.840834 5.229808 41 H 8.362739 5.195019 2.599040 4.754546 5.457616 42 H 5.885726 3.459864 6.118836 4.876048 2.131688 43 H 2.446917 6.827694 11.116714 6.182217 6.700334 44 H 8.010963 6.395948 7.127443 4.608296 3.131007 45 H 4.434427 8.706665 12.677531 7.056085 7.992209 46 H 4.906324 7.449695 10.152654 3.979546 6.019634 47 H 6.777347 10.865152 14.536874 8.520989 9.666073 48 H 7.116483 9.909093 12.415027 6.233967 8.132075 6 7 8 9 10 6 N 0.000000 7 N 5.076731 0.000000 8 N 6.955519 2.254991 0.000000 9 N 7.612804 10.670371 12.666920 0.000000 10 C 3.230669 2.977319 4.496995 10.384257 0.000000 11 C 2.496652 4.452944 5.941074 10.052479 1.561737 12 C 3.583242 2.428190 3.609457 10.432602 1.547284 13 C 4.671446 3.432491 4.408467 11.826284 1.534905 14 C 3.027683 5.385471 7.023358 10.107172 2.553004 15 C 1.298949 4.883857 6.495826 8.872653 2.558066 16 C 5.523220 4.324320 4.693729 12.928296 2.577638 17 C 5.497410 3.715466 4.723394 12.217195 2.548300 18 C 1.377373 5.978454 7.754666 6.865456 4.441619 19 C 6.853365 5.249221 5.245367 14.224382 3.867861 20 C 6.833009 4.746227 5.269076 13.570260 3.844394 21 C 6.054100 2.198801 1.324303 12.267675 3.601785 22 C 2.315233 6.466860 7.950026 7.774053 4.817089 23 C 7.395288 5.400066 5.491845 14.493251 4.332826 24 C 2.454016 6.689780 8.597360 5.395606 5.550777 25 C 6.387279 1.323781 1.353466 11.704295 4.125723 26 C 3.743181 7.874200 9.673676 4.833132 6.841070 27 C 2.831856 6.486999 8.571128 4.834206 5.609900 28 C 4.878345 8.730437 10.595713 3.510984 7.940178 29 C 4.216903 7.497576 9.595537 3.511795 6.902938 30 C 5.072967 8.566573 10.564473 2.592105 7.972217 31 C 6.467705 9.696929 11.699053 1.163361 9.289639 32 H 3.329882 4.968229 6.098938 10.941084 2.143351 33 H 2.962867 2.729994 4.163852 9.458975 2.160527 34 H 4.071121 3.303420 3.921172 11.121427 2.194520 35 H 2.800364 5.293065 7.170560 9.326561 2.831815 36 H 4.065524 5.515291 6.978148 11.073488 2.768038 37 H 3.260542 6.388509 7.983188 10.150095 3.501743 38 H 3.779325 1.918821 4.048112 9.710482 1.934430 39 H 5.269829 3.557903 4.953115 11.514736 2.709653 40 H 7.585545 6.086061 5.804146 15.064497 4.730515 41 H 7.573796 5.320630 5.852787 13.977807 4.713771 42 H 6.411392 3.227963 2.152642 12.882900 4.010371 43 H 3.359162 7.324975 8.692424 7.744898 5.836142 44 H 7.086622 2.103094 2.149959 11.854908 4.960085 45 H 4.105756 8.290437 9.935718 5.634260 7.134099 46 H 2.452695 5.739224 7.903614 5.653318 4.826591 47 H 5.844358 9.682255 11.473093 3.493609 8.919922 48 H 4.846356 7.630812 9.786203 3.495045 7.228330 11 12 13 14 15 11 C 0.000000 12 C 2.546044 0.000000 13 C 2.526314 2.530238 0.000000 14 C 1.531037 3.905627 3.068104 0.000000 15 C 1.505769 2.911400 3.875740 2.487535 0.000000 16 C 3.158187 3.105144 1.395844 3.813640 4.492568 17 C 3.572600 3.639338 1.397044 3.629693 4.920117 18 C 3.675505 4.455767 5.912203 4.280242 2.220596 19 C 4.438874 4.407819 2.451895 4.832197 5.830713 20 C 4.747082 4.805756 2.442665 4.682114 6.173503 21 C 4.906586 2.534450 3.624917 6.122658 5.440804 22 C 3.914133 4.590056 6.198622 4.755756 2.438707 23 C 5.073051 5.089973 2.798034 5.174280 6.531822 24 C 4.941537 5.576632 7.048074 5.334824 3.584330 25 C 5.642364 3.478119 4.238892 6.572041 6.144732 26 C 6.170691 6.719835 8.345487 6.605008 4.730223 27 C 5.224315 5.821863 7.059831 5.388487 4.123459 28 C 7.363187 7.846926 9.448979 7.682626 5.978281 29 C 6.586861 7.090190 8.329987 6.660511 5.509027 30 C 7.547372 8.013873 9.447614 7.711855 6.309183 31 C 8.921928 9.335537 10.746409 9.018524 7.719728 32 H 1.094254 2.813891 2.635272 2.149862 2.107973 33 H 2.794834 1.092958 3.466702 4.149440 2.577235 34 H 2.768122 1.089857 2.828995 4.236224 3.135995 35 H 2.167004 4.189842 3.538533 1.090985 2.747234 36 H 2.172150 4.239180 2.693695 1.093028 3.442642 37 H 2.164172 4.702743 4.010252 1.093148 2.718212 38 H 3.221602 2.408400 2.736701 3.787333 3.745785 39 H 3.763665 3.871695 2.130868 3.647766 4.947084 40 H 5.148337 5.092766 3.427667 5.606197 6.470760 41 H 5.631237 5.712612 3.427670 5.390705 7.030796 42 H 5.098865 2.874438 3.929325 6.399754 5.630086 43 H 4.948298 5.467466 7.200573 5.796168 3.498695 44 H 6.489099 4.461027 5.038514 7.287282 6.978871 45 H 6.355933 6.899954 8.614945 6.906707 4.859951 46 H 4.573345 5.217099 6.212212 4.635328 3.716909 47 H 8.301848 8.751635 10.433863 8.654717 6.874501 48 H 7.050788 7.518246 8.577314 6.993729 6.139945 16 17 18 19 20 16 C 0.000000 17 C 2.371776 0.000000 18 C 6.648182 6.820531 0.000000 19 C 1.385408 2.783636 8.006986 0.000000 20 C 2.759206 1.391757 8.155713 2.425515 0.000000 21 C 3.771210 4.299967 6.830579 4.532385 4.987379 22 C 6.667172 7.299781 1.373770 8.019981 8.566574 23 C 2.368737 2.386337 8.652838 1.387050 1.386311 24 C 7.922121 7.799881 1.470079 9.272591 9.168518 25 C 4.911495 4.344126 7.243610 5.585930 5.079660 26 C 9.137315 9.160184 2.510858 10.501979 10.525387 27 C 8.119753 7.578660 2.482064 9.420395 8.949903 28 C 10.332730 10.154211 3.780335 11.689691 11.532049 29 C 9.440915 8.747021 3.762118 10.724148 10.107404 30 C 10.474693 9.974936 4.273381 11.796511 11.348261 31 C 11.819706 11.192030 5.702104 13.126871 12.555314 32 H 2.739658 3.858466 4.308139 3.971315 4.826199 33 H 4.139560 4.493014 3.629850 5.471925 5.749733 34 H 2.893013 4.122943 4.800357 4.169728 5.117586 35 H 4.547837 3.838451 4.096979 5.564667 4.986079 36 H 3.345221 3.004862 5.347156 4.125792 3.843052 37 H 4.528200 4.632372 4.296920 5.489104 5.575096 38 H 4.025628 2.906298 4.926683 5.081646 4.227061 39 H 3.352512 1.084103 6.611708 3.867677 2.148397 40 H 2.153001 3.866989 8.658903 1.083410 3.411765 41 H 3.843247 2.165743 8.923128 3.401453 1.084119 42 H 3.697277 4.788506 7.110955 4.385182 5.353799 43 H 7.586427 8.339503 2.220205 8.928763 9.593234 44 H 5.799955 4.897221 7.943172 6.371742 5.540207 45 H 9.262582 9.553472 2.744458 10.629941 10.893102 46 H 7.355264 6.617320 2.669916 8.611016 7.977135 47 H 11.265041 11.185041 4.655736 12.630850 12.561649 48 H 9.778290 8.827278 4.629588 11.006592 10.154146 21 22 23 24 25 21 C 0.000000 22 C 6.888062 0.000000 23 C 5.066704 8.856778 0.000000 24 C 7.819209 2.538540 9.805641 0.000000 25 C 2.090001 7.663704 5.635233 7.930189 0.000000 26 C 8.881077 3.028045 11.109665 1.403561 9.065516 27 C 7.959893 3.775436 9.762161 1.402949 7.714047 28 C 9.913526 4.411150 12.213477 2.425825 9.883724 29 C 9.094389 4.957729 10.996116 2.426412 8.655347 30 C 10.014978 5.218631 12.167617 2.803502 9.701473 31 C 11.238576 6.623689 13.437300 4.232246 10.774351 32 H 4.946425 4.212317 4.845138 5.688660 6.036763 33 H 3.203006 3.827684 6.132524 4.656046 3.870506 34 H 2.648286 4.622157 5.108943 6.062450 4.137703 35 H 6.403517 4.868646 5.720980 4.901683 6.522677 36 H 6.144643 5.779877 4.310670 6.399176 6.580091 37 H 7.004800 4.630727 5.929740 5.359226 7.590423 38 H 3.672758 5.664207 5.129981 5.616123 3.136504 39 H 4.680485 7.281715 3.373120 7.421716 4.279266 40 H 5.046887 8.521370 2.162656 9.988460 6.336662 41 H 5.769684 9.437825 2.145434 9.839375 5.543700 42 H 1.081122 6.962690 5.155709 8.215492 3.149570 43 H 7.625472 1.080653 9.828958 2.948216 8.469436 44 H 3.135663 8.478458 6.229288 8.487545 1.081449 45 H 9.050415 2.732265 11.355614 2.164975 9.462062 46 H 7.338549 4.040124 8.855088 2.147124 6.984874 47 H 10.776309 5.071177 13.204912 3.408821 10.807140 48 H 9.406228 5.899188 11.146622 3.409673 8.738560 26 27 28 29 30 26 C 0.000000 27 C 2.414688 0.000000 28 C 1.385102 2.789142 0.000000 29 C 2.789909 1.385966 2.427540 0.000000 30 C 2.412507 2.411971 1.403084 1.402063 0.000000 31 C 3.718355 3.718753 2.452904 2.452954 1.428744 32 H 6.807450 6.144326 8.076239 7.523588 8.394786 33 H 5.745810 4.955789 6.846332 6.195965 7.045258 34 H 7.098490 6.512089 8.316179 7.820173 8.640310 35 H 6.232684 4.701297 7.175777 5.887659 7.032717 36 H 7.687138 6.376654 8.749053 7.617483 8.723794 37 H 6.508300 5.565816 7.609567 6.816942 7.749213 38 H 6.947181 5.262519 7.801055 6.339785 7.541240 39 H 8.811453 7.021195 9.697595 8.097053 9.384606 40 H 11.159122 10.244710 12.395791 11.575932 12.592381 41 H 11.221193 9.490385 12.154852 10.569727 11.863354 42 H 9.209194 8.517634 10.322164 9.708257 10.554346 43 H 2.921759 4.320554 4.256845 5.321085 5.299263 44 H 9.621698 8.119970 10.327216 8.938209 10.017818 45 H 1.084889 3.404477 2.130745 3.874686 3.389019 46 H 3.393524 1.084178 3.873252 2.147270 3.398167 47 H 2.146901 3.873854 1.084721 3.410208 2.159525 48 H 3.874731 2.148383 3.410305 1.084830 2.158426 31 32 33 34 35 31 C 0.000000 32 H 9.795241 0.000000 33 H 8.362490 3.249634 0.000000 34 H 10.000927 2.605165 1.778932 0.000000 35 H 8.275120 3.059408 4.265866 4.748584 0.000000 36 H 10.003951 2.496750 4.716255 4.525579 1.776176 37 H 9.059371 2.474794 4.853917 4.877628 1.774218 38 H 8.708255 4.033854 2.596582 3.459462 3.490782 39 H 10.532962 4.317980 4.530551 4.581896 3.536801 40 H 13.949523 4.496069 6.149452 4.650802 6.434521 41 H 13.007285 5.805791 6.602937 6.117269 5.547023 42 H 11.824299 4.909248 3.587631 2.548759 6.837976 43 H 6.633646 5.145019 4.666945 5.403445 5.925302 44 H 10.992811 6.968406 4.764438 5.189820 7.117615 45 H 4.581653 6.837661 5.944315 7.117317 6.694496 46 H 4.597297 5.579418 4.470436 6.005112 3.849150 47 H 2.675775 8.952784 7.732908 9.155522 8.193406 48 H 2.675878 8.053790 6.688370 8.343254 6.107034 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.993610 4.821240 0.000000 39 H 3.166812 4.706157 2.419359 0.000000 40 H 4.927359 6.132678 6.059752 4.950993 0.000000 41 H 4.515290 6.282635 4.775584 2.498868 4.300395 42 H 6.407118 7.180569 4.503577 5.346065 4.680942 43 H 6.815137 5.591516 6.658327 8.342559 9.362399 44 H 7.265932 8.336663 3.661304 4.666428 7.157641 45 H 7.993623 6.715294 7.471762 9.316644 11.198218 46 H 5.550954 4.960648 4.353138 6.003381 9.487855 47 H 9.732520 8.520213 8.830872 10.755052 13.299030 48 H 7.866702 7.233980 6.427813 8.071311 11.916265 41 42 43 44 45 41 H 0.000000 42 H 6.225867 0.000000 43 H 10.483588 7.628466 0.000000 44 H 5.815625 4.166640 9.285905 0.000000 45 H 11.660513 9.256246 2.261650 10.101427 0.000000 46 H 8.471135 7.960644 4.791899 7.365754 4.297544 47 H 13.206142 11.137718 4.705974 11.257887 2.453175 48 H 10.512066 10.109568 6.342430 8.901259 4.959483 46 47 48 46 H 0.000000 47 H 4.957969 0.000000 48 H 2.479866 4.306054 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737842 0.0625192 0.0595293 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.2310607248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.001023 -0.000017 -0.001037 Rot= 1.000000 -0.000091 -0.000010 -0.000045 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1624 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3166 598. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1794.20893081 A.U. after 9 cycles NFock= 9 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 0.000024647 -0.000009883 -0.000077590 2 9 -0.000020108 -0.000013093 0.000002093 3 9 0.000026822 0.000020279 0.000012542 4 8 0.000053307 0.000078087 -0.000009289 5 7 -0.000026491 -0.000021500 0.000130667 6 7 -0.000058657 -0.000071284 0.000033883 7 7 -0.000304071 0.000044647 -0.000121002 8 7 0.000282933 -0.000186297 -0.000057705 9 7 0.000000526 0.000000965 -0.000018541 10 6 -0.000028278 0.000085096 0.000015010 11 6 0.000002589 -0.000114607 0.000037572 12 6 0.000099019 0.000036146 0.000115262 13 6 -0.000040768 0.000018654 -0.000027489 14 6 -0.000010626 -0.000105517 -0.000068475 15 6 -0.000099837 0.000100320 0.000061593 16 6 -0.000070023 -0.000029098 0.000038261 17 6 -0.000041898 0.000040336 -0.000038345 18 6 -0.000014702 -0.000015565 0.000090628 19 6 0.000079197 0.000013891 0.000078595 20 6 -0.000003133 -0.000003994 0.000003481 21 6 -0.000148190 -0.000250876 0.000294697 22 6 0.000079945 0.000024962 -0.000000991 23 6 -0.000029773 -0.000018256 -0.000069146 24 6 0.000057275 -0.000044674 0.000077897 25 6 0.000149780 0.000357096 -0.000275220 26 6 0.000074841 0.000017301 0.000039427 27 6 0.000052297 0.000068002 -0.000215723 28 6 -0.000039305 -0.000056479 0.000124263 29 6 -0.000068242 -0.000005745 -0.000020143 30 6 -0.000002984 0.000024828 -0.000099028 31 6 -0.000053084 -0.000009375 0.000053052 32 1 0.000041714 0.000001252 -0.000017063 33 1 -0.000003974 0.000019970 0.000031896 34 1 -0.000007022 0.000003102 -0.000044515 35 1 -0.000000556 -0.000005154 0.000000268 36 1 0.000045817 -0.000017862 0.000001194 37 1 -0.000011043 0.000009706 -0.000018937 38 1 -0.000032961 0.000028206 -0.000056478 39 1 -0.000004532 0.000021111 0.000010639 40 1 -0.000016091 -0.000008588 0.000008345 41 1 -0.000010641 0.000005453 -0.000022526 42 1 -0.000006735 -0.000044301 0.000016797 43 1 0.000041463 -0.000017806 0.000008781 44 1 0.000011531 0.000012023 -0.000041010 45 1 0.000006366 0.000006828 0.000012444 46 1 0.000042319 0.000011718 0.000004719 47 1 0.000001358 -0.000012256 0.000032109 48 1 -0.000020022 0.000012233 -0.000036901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357096 RMS 0.000081124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346792 RMS 0.000060666 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.75D-06 DEPred=-1.04D-05 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 4.2426D-01 1.1882D-01 Trust test= 7.48D-01 RLast= 3.96D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00320 0.00366 0.00635 0.00697 0.00782 Eigenvalues --- 0.00971 0.01144 0.01276 0.01479 0.01664 Eigenvalues --- 0.01692 0.01693 0.01706 0.01781 0.01784 Eigenvalues --- 0.01967 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02345 0.02473 0.02508 Eigenvalues --- 0.02555 0.02700 0.02973 0.03843 0.04779 Eigenvalues --- 0.04922 0.05147 0.05513 0.05595 0.05666 Eigenvalues --- 0.05821 0.06604 0.07559 0.09274 0.12790 Eigenvalues --- 0.14300 0.15955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16049 0.16162 0.16842 Eigenvalues --- 0.17152 0.18790 0.18916 0.21861 0.22263 Eigenvalues --- 0.22523 0.22907 0.23302 0.23579 0.23743 Eigenvalues --- 0.24140 0.24517 0.24669 0.24889 0.24981 Eigenvalues --- 0.24998 0.25000 0.25000 0.25104 0.25506 Eigenvalues --- 0.26046 0.27433 0.29019 0.29142 0.29283 Eigenvalues --- 0.30598 0.31661 0.32982 0.33173 0.34419 Eigenvalues --- 0.34443 0.34504 0.34533 0.34785 0.34949 Eigenvalues --- 0.35308 0.35397 0.35403 0.35476 0.35486 Eigenvalues --- 0.35524 0.35605 0.35768 0.35827 0.35916 Eigenvalues --- 0.36175 0.39571 0.41019 0.41571 0.42285 Eigenvalues --- 0.42810 0.42939 0.44369 0.45245 0.46020 Eigenvalues --- 0.46399 0.46616 0.47289 0.47365 0.47531 Eigenvalues --- 0.47810 0.48013 0.48392 0.49336 0.51887 Eigenvalues --- 0.52854 0.52973 0.55295 0.56489 0.60314 Eigenvalues --- 0.62114 0.64742 1.25713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.30368703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11355 0.20843 -0.04131 -0.16562 -0.04612 RFO-DIIS coefs: -0.06893 Iteration 1 RMS(Cart)= 0.00601398 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30728 -0.00001 -0.00067 0.00032 -0.00035 3.30693 R2 3.23556 0.00004 -0.00033 0.00042 0.00008 3.23564 R3 2.55538 -0.00000 -0.00039 0.00030 -0.00009 2.55529 R4 2.53411 -0.00003 0.00052 -0.00044 0.00009 2.53419 R5 2.65656 0.00010 0.00031 -0.00004 0.00027 2.65682 R6 1.84675 0.00004 0.00006 0.00003 0.00009 1.84684 R7 2.55363 0.00028 -0.00028 0.00058 0.00029 2.55392 R8 2.73952 -0.00003 0.00033 -0.00020 0.00013 2.73965 R9 2.53630 -0.00010 -0.00018 -0.00003 -0.00021 2.53609 R10 2.45466 -0.00000 0.00037 -0.00031 0.00005 2.45471 R11 2.60286 0.00011 -0.00016 0.00015 -0.00001 2.60285 R12 2.50158 -0.00009 0.00005 -0.00012 -0.00007 2.50151 R13 2.50257 0.00015 0.00014 0.00005 0.00018 2.50275 R14 2.55768 0.00009 -0.00006 0.00004 -0.00002 2.55766 R15 2.19843 0.00001 0.00003 -0.00007 -0.00004 2.19839 R16 2.95125 0.00023 -0.00104 0.00127 0.00022 2.95148 R17 2.92394 -0.00000 -0.00031 0.00020 -0.00011 2.92384 R18 2.90055 0.00012 -0.00019 0.00018 -0.00001 2.90055 R19 2.89324 0.00014 -0.00017 0.00031 0.00015 2.89339 R20 2.84549 0.00007 -0.00009 0.00022 0.00013 2.84562 R21 2.06784 -0.00004 0.00008 -0.00006 0.00002 2.06786 R22 2.06539 0.00000 0.00003 -0.00002 0.00002 2.06541 R23 2.05953 -0.00004 0.00002 0.00002 0.00004 2.05957 R24 2.63776 0.00008 0.00016 -0.00004 0.00012 2.63788 R25 2.64003 0.00006 -0.00020 0.00010 -0.00010 2.63993 R26 2.06166 -0.00000 0.00006 -0.00011 -0.00005 2.06161 R27 2.06552 -0.00004 0.00001 -0.00002 -0.00001 2.06551 R28 2.06575 -0.00002 0.00004 -0.00003 0.00000 2.06575 R29 2.61804 -0.00005 0.00015 -0.00017 -0.00002 2.61802 R30 2.63004 0.00000 0.00016 -0.00006 0.00009 2.63013 R31 2.04866 -0.00000 -0.00001 0.00001 0.00001 2.04866 R32 2.59605 -0.00006 0.00018 -0.00018 -0.00000 2.59605 R33 2.77805 0.00006 -0.00012 0.00018 0.00006 2.77811 R34 2.62115 0.00007 -0.00019 0.00022 0.00003 2.62117 R35 2.04735 0.00002 -0.00004 0.00004 0.00000 2.04735 R36 2.61975 -0.00000 -0.00015 0.00006 -0.00009 2.61966 R37 2.04869 0.00003 -0.00008 0.00007 -0.00000 2.04868 R38 2.04303 0.00003 -0.00006 0.00014 0.00008 2.04310 R39 2.04214 0.00003 -0.00006 0.00008 0.00002 2.04216 R40 2.65235 0.00004 0.00008 -0.00009 -0.00001 2.65234 R41 2.65119 0.00019 -0.00032 0.00037 0.00005 2.65124 R42 2.04364 0.00004 -0.00007 0.00015 0.00008 2.04372 R43 2.61746 -0.00010 0.00012 -0.00022 -0.00009 2.61737 R44 2.05014 0.00001 -0.00006 0.00011 0.00006 2.05020 R45 2.61910 -0.00009 0.00019 -0.00020 -0.00001 2.61909 R46 2.04880 -0.00004 0.00006 -0.00007 -0.00001 2.04879 R47 2.65144 0.00014 -0.00016 0.00022 0.00006 2.65150 R48 2.04983 0.00002 -0.00005 0.00008 0.00003 2.04985 R49 2.64952 0.00004 -0.00004 0.00001 -0.00003 2.64948 R50 2.05003 0.00004 -0.00010 0.00013 0.00004 2.05007 R51 2.69994 -0.00006 0.00005 -0.00003 0.00003 2.69996 A1 1.56291 0.00009 0.00002 0.00021 0.00023 1.56314 A2 1.87032 0.00006 -0.00084 0.00087 0.00002 1.87035 A3 2.09718 0.00004 0.00002 0.00019 0.00021 2.09739 A4 1.91010 0.00004 0.00017 -0.00017 0.00000 1.91010 A5 2.27535 -0.00008 -0.00020 -0.00001 -0.00020 2.27515 A6 1.95663 0.00005 -0.00042 0.00053 0.00011 1.95674 A7 1.79306 0.00018 -0.00074 0.00125 0.00051 1.79357 A8 1.79084 0.00035 -0.00111 0.00196 0.00084 1.79168 A9 1.87345 0.00006 -0.00062 0.00088 0.00026 1.87371 A10 1.90513 -0.00002 -0.00044 0.00016 -0.00028 1.90485 A11 1.93124 -0.00002 0.00024 -0.00016 0.00008 1.93132 A12 1.91904 -0.00005 -0.00002 0.00015 0.00013 1.91917 A13 1.90825 0.00002 0.00062 -0.00055 0.00007 1.90832 A14 1.92604 0.00001 0.00021 -0.00044 -0.00024 1.92580 A15 1.94202 0.00009 0.00022 0.00004 0.00025 1.94227 A16 1.97214 -0.00002 -0.00036 0.00048 0.00012 1.97226 A17 1.85475 -0.00002 0.00020 -0.00017 0.00004 1.85479 A18 1.91973 -0.00002 -0.00001 0.00022 0.00021 1.91994 A19 1.89912 -0.00001 -0.00011 -0.00007 -0.00018 1.89894 A20 1.87237 -0.00001 0.00007 -0.00056 -0.00049 1.87188 A21 1.94722 -0.00007 -0.00029 0.00017 -0.00012 1.94710 A22 1.89174 0.00002 0.00011 -0.00003 0.00008 1.89182 A23 1.87755 0.00001 -0.00010 0.00002 -0.00008 1.87747 A24 1.89556 0.00002 0.00025 -0.00020 0.00005 1.89562 A25 1.94539 0.00003 0.00022 -0.00019 0.00003 1.94543 A26 1.90536 -0.00001 -0.00020 0.00025 0.00004 1.90540 A27 2.14846 -0.00001 -0.00023 -0.00008 -0.00032 2.14814 A28 2.10570 0.00002 0.00016 0.00005 0.00021 2.10591 A29 2.02901 -0.00001 0.00008 0.00003 0.00011 2.02912 A30 1.92592 -0.00000 0.00052 -0.00058 -0.00005 1.92587 A31 1.93093 0.00004 -0.00005 0.00014 0.00009 1.93102 A32 1.91978 0.00001 -0.00008 0.00014 0.00006 1.91985 A33 1.89947 -0.00001 -0.00016 0.00013 -0.00003 1.89945 A34 1.89624 -0.00001 -0.00019 0.00016 -0.00003 1.89621 A35 1.89071 -0.00002 -0.00006 0.00001 -0.00005 1.89067 A36 1.98191 -0.00009 0.00032 -0.00047 -0.00016 1.98175 A37 2.10831 0.00004 -0.00034 0.00039 0.00004 2.10835 A38 2.19260 0.00006 0.00005 0.00004 0.00009 2.19269 A39 2.08296 0.00003 0.00004 -0.00005 -0.00001 2.08296 A40 2.04183 -0.00003 0.00008 0.00004 0.00012 2.04195 A41 2.15839 -0.00000 -0.00012 0.00001 -0.00011 2.15827 A42 2.13453 0.00001 0.00002 -0.00006 -0.00004 2.13449 A43 2.05632 -0.00001 0.00053 -0.00045 0.00008 2.05640 A44 2.09231 0.00000 -0.00055 0.00050 -0.00005 2.09226 A45 2.00030 0.00001 0.00011 -0.00007 0.00004 2.00034 A46 2.07710 0.00008 -0.00006 0.00012 0.00006 2.07717 A47 2.20577 -0.00009 -0.00005 -0.00005 -0.00010 2.20567 A48 2.04872 0.00001 -0.00008 0.00008 0.00000 2.04872 A49 2.11036 0.00000 -0.00010 0.00010 0.00000 2.11037 A50 2.12410 -0.00001 0.00017 -0.00018 -0.00000 2.12410 A51 2.06659 -0.00001 -0.00014 0.00009 -0.00005 2.06654 A52 2.12113 0.00001 -0.00020 0.00017 -0.00003 2.12110 A53 2.09547 0.00000 0.00034 -0.00026 0.00008 2.09554 A54 1.92782 -0.00024 0.00056 -0.00107 -0.00051 1.92731 A55 2.14401 0.00009 -0.00005 0.00030 0.00025 2.14426 A56 2.21133 0.00015 -0.00052 0.00077 0.00025 2.21158 A57 1.92300 -0.00006 -0.00002 -0.00020 -0.00022 1.92277 A58 2.10621 0.00005 -0.00027 0.00042 0.00015 2.10636 A59 2.25395 0.00001 0.00029 -0.00021 0.00008 2.25403 A60 2.06909 -0.00001 -0.00014 0.00005 -0.00009 2.06900 A61 2.08498 -0.00001 -0.00010 0.00010 -0.00000 2.08497 A62 2.12912 0.00002 0.00024 -0.00015 0.00009 2.12921 A63 2.12544 -0.00010 0.00020 -0.00025 -0.00005 2.12540 A64 2.08568 0.00007 0.00001 0.00005 0.00006 2.08574 A65 2.07206 0.00004 -0.00021 0.00020 -0.00001 2.07205 A66 2.00292 -0.00032 0.00111 -0.00196 -0.00085 2.00207 A67 2.12265 0.00013 -0.00051 0.00088 0.00037 2.12301 A68 2.15760 0.00019 -0.00060 0.00109 0.00049 2.15809 A69 2.10993 -0.00003 0.00011 -0.00012 -0.00001 2.10992 A70 2.10102 0.00002 0.00006 -0.00002 0.00004 2.10106 A71 2.07221 0.00000 -0.00018 0.00014 -0.00003 2.07218 A72 2.11046 -0.00001 0.00018 -0.00019 -0.00001 2.11046 A73 2.07379 0.00003 0.00020 -0.00014 0.00006 2.07384 A74 2.09893 -0.00002 -0.00038 0.00033 -0.00005 2.09888 A75 2.09132 -0.00002 0.00000 0.00004 0.00005 2.09136 A76 2.09886 -0.00002 -0.00009 0.00004 -0.00005 2.09881 A77 2.09300 0.00004 0.00009 -0.00008 0.00000 2.09301 A78 2.09075 -0.00005 -0.00003 0.00005 0.00002 2.09076 A79 2.09988 0.00000 -0.00008 0.00003 -0.00005 2.09983 A80 2.09256 0.00004 0.00011 -0.00008 0.00003 2.09259 A81 2.09185 0.00006 -0.00006 0.00002 -0.00004 2.09180 A82 2.09501 -0.00003 0.00012 -0.00008 0.00003 2.09504 A83 2.09633 -0.00003 -0.00005 0.00007 0.00001 2.09634 A84 3.14108 0.00003 0.00003 0.00118 0.00121 3.14229 A85 3.14105 0.00001 -0.00003 0.00050 0.00048 3.14153 D1 0.00625 0.00002 -0.00002 0.00072 0.00070 0.00695 D2 3.12051 -0.00002 0.00056 -0.00091 -0.00035 3.12016 D3 -0.00407 -0.00001 -0.00023 -0.00018 -0.00041 -0.00448 D4 3.13117 0.00001 -0.00023 0.00045 0.00022 3.13138 D5 -2.79717 -0.00000 -0.00147 -0.00148 -0.00295 -2.80012 D6 -0.71781 -0.00004 -0.00209 -0.00071 -0.00280 -0.72062 D7 1.40501 -0.00006 -0.00197 -0.00126 -0.00323 1.40178 D8 3.10740 0.00008 0.00034 0.00214 0.00248 3.10988 D9 -0.00199 0.00009 0.00045 0.00166 0.00210 0.00011 D10 -0.98923 0.00004 0.00312 0.00047 0.00359 -0.98565 D11 1.09707 0.00004 0.00332 0.00031 0.00363 1.10070 D12 -3.12798 0.00004 0.00308 0.00059 0.00367 -3.12431 D13 2.11251 0.00002 0.00299 0.00107 0.00406 2.11656 D14 -2.08437 0.00003 0.00319 0.00091 0.00410 -2.08027 D15 -0.02625 0.00003 0.00296 0.00119 0.00415 -0.02210 D16 -0.00326 -0.00009 -0.00042 -0.00146 -0.00188 -0.00514 D17 -3.13762 -0.00003 -0.00019 -0.00067 -0.00086 -3.13848 D18 -3.10831 -0.00008 -0.00031 -0.00201 -0.00232 -3.11063 D19 0.04051 -0.00002 -0.00007 -0.00122 -0.00130 0.03922 D20 -0.00655 -0.00001 0.00026 -0.00104 -0.00077 -0.00732 D21 -3.11925 0.00002 -0.00034 0.00067 0.00034 -3.11892 D22 0.00336 0.00000 -0.00046 0.00091 0.00045 0.00381 D23 -3.13349 -0.00000 -0.00013 0.00011 -0.00002 -3.13351 D24 0.00672 -0.00007 -0.00033 -0.00139 -0.00172 0.00499 D25 -3.14079 -0.00002 -0.00013 -0.00020 -0.00033 -3.14112 D26 0.00683 0.00004 0.00020 0.00057 0.00076 0.00759 D27 3.14085 -0.00002 -0.00004 -0.00026 -0.00031 3.14054 D28 -0.00861 0.00002 0.00010 0.00055 0.00065 -0.00796 D29 3.13902 -0.00004 -0.00011 -0.00066 -0.00077 3.13825 D30 -0.92566 -0.00000 0.00387 0.00005 0.00392 -0.92174 D31 1.24406 0.00003 0.00374 0.00074 0.00448 1.24854 D32 -2.99035 -0.00002 0.00375 0.00022 0.00397 -2.98638 D33 -2.99605 0.00002 0.00477 -0.00074 0.00403 -2.99202 D34 -0.82633 0.00005 0.00464 -0.00005 0.00459 -0.82174 D35 1.22243 0.00000 0.00466 -0.00057 0.00409 1.22652 D36 1.17004 0.00003 0.00414 0.00006 0.00420 1.17424 D37 -2.94343 0.00005 0.00401 0.00075 0.00477 -2.93866 D38 -0.89466 0.00001 0.00403 0.00023 0.00426 -0.89040 D39 1.15624 -0.00001 0.00072 -0.00032 0.00041 1.15665 D40 -0.92781 -0.00000 0.00060 -0.00025 0.00035 -0.92746 D41 -3.02759 -0.00003 0.00056 -0.00031 0.00024 -3.02734 D42 -3.07614 0.00002 -0.00030 0.00093 0.00063 -3.07551 D43 1.12300 0.00003 -0.00042 0.00100 0.00057 1.12357 D44 -0.97678 0.00000 -0.00047 0.00094 0.00047 -0.97632 D45 -0.96973 0.00003 0.00058 0.00006 0.00064 -0.96909 D46 -3.05378 0.00003 0.00046 0.00012 0.00058 -3.05319 D47 1.12963 0.00001 0.00041 0.00006 0.00048 1.13011 D48 -3.09787 0.00002 -0.00282 0.00088 -0.00193 -3.09980 D49 0.04970 0.00001 -0.00235 0.00013 -0.00222 0.04748 D50 1.12544 -0.00006 -0.00258 0.00024 -0.00234 1.12310 D51 -2.01017 -0.00007 -0.00211 -0.00051 -0.00262 -2.01279 D52 -0.98741 -0.00002 -0.00308 0.00069 -0.00239 -0.98980 D53 2.16016 -0.00003 -0.00261 -0.00006 -0.00267 2.15749 D54 1.12630 0.00001 -0.00118 0.00135 0.00017 1.12647 D55 -0.97680 -0.00000 -0.00129 0.00147 0.00018 -0.97662 D56 -3.06500 0.00000 -0.00114 0.00127 0.00014 -3.06486 D57 -1.07273 -0.00001 -0.00086 0.00053 -0.00032 -1.07306 D58 3.10735 -0.00002 -0.00097 0.00065 -0.00032 3.10704 D59 1.01916 -0.00002 -0.00082 0.00046 -0.00036 1.01880 D60 -3.11910 0.00002 -0.00086 0.00112 0.00025 -3.11885 D61 1.06099 0.00001 -0.00098 0.00124 0.00026 1.06125 D62 -1.02721 0.00001 -0.00082 0.00105 0.00022 -1.02699 D63 1.93579 -0.00004 -0.00154 -0.00004 -0.00158 1.93420 D64 -1.23663 -0.00008 -0.00089 -0.00188 -0.00277 -1.23940 D65 -2.16554 0.00004 -0.00153 0.00053 -0.00100 -2.16654 D66 0.94522 0.00001 -0.00088 -0.00131 -0.00219 0.94303 D67 -0.10260 0.00001 -0.00163 0.00025 -0.00139 -0.10398 D68 3.00817 -0.00003 -0.00098 -0.00159 -0.00257 3.00560 D69 -0.00049 -0.00001 -0.00047 0.00027 -0.00020 -0.00068 D70 -3.14099 -0.00001 0.00005 -0.00027 -0.00022 -3.14121 D71 3.13537 0.00000 -0.00092 0.00099 0.00008 3.13545 D72 -0.00513 0.00001 -0.00040 0.00045 0.00005 -0.00508 D73 3.14057 0.00000 0.00011 -0.00005 0.00007 3.14064 D74 0.00735 -0.00000 0.00023 -0.00011 0.00012 0.00748 D75 0.00456 -0.00001 0.00056 -0.00075 -0.00019 0.00437 D76 -3.12866 -0.00001 0.00067 -0.00081 -0.00014 -3.12880 D77 -3.13845 0.00000 0.00051 -0.00044 0.00007 -3.13838 D78 0.00321 0.00000 0.00037 -0.00037 -0.00000 0.00320 D79 0.00207 0.00000 0.00001 0.00009 0.00010 0.00217 D80 -3.13945 -0.00000 -0.00013 0.00016 0.00002 -3.13943 D81 -0.00107 0.00001 -0.00031 0.00050 0.00019 -0.00088 D82 -3.14107 0.00000 -0.00006 0.00007 0.00002 -3.14105 D83 3.13199 0.00001 -0.00043 0.00056 0.00013 3.13212 D84 -0.00801 0.00001 -0.00017 0.00013 -0.00004 -0.00805 D85 0.00140 0.00001 0.00043 -0.00035 0.00008 0.00148 D86 -3.13314 -0.00002 0.00044 -0.00105 -0.00062 -3.13376 D87 3.13785 0.00002 0.00008 0.00052 0.00060 3.13844 D88 0.00330 -0.00001 0.00009 -0.00019 -0.00010 0.00320 D89 -3.03603 -0.00002 -0.00164 -0.00089 -0.00253 -3.03856 D90 0.10584 -0.00002 -0.00177 -0.00057 -0.00234 0.10349 D91 0.11092 -0.00003 -0.00127 -0.00179 -0.00306 0.10785 D92 -3.03041 -0.00003 -0.00140 -0.00147 -0.00288 -3.03329 D93 3.14151 0.00001 -0.00015 0.00037 0.00022 -3.14145 D94 0.00181 -0.00001 0.00026 -0.00037 -0.00012 0.00169 D95 -0.00015 0.00001 -0.00000 0.00030 0.00030 0.00015 D96 -3.13986 -0.00000 0.00041 -0.00044 -0.00004 -3.13989 D97 3.14121 -0.00001 0.00029 -0.00066 -0.00036 3.14085 D98 -0.00228 0.00000 -0.00011 0.00009 -0.00002 -0.00231 D99 -0.00195 -0.00001 0.00004 -0.00023 -0.00019 -0.00214 D100 3.13774 0.00001 -0.00037 0.00051 0.00014 3.13789 D101 -3.13614 0.00000 -0.00017 0.00016 -0.00001 -3.13615 D102 0.01333 -0.00000 -0.00026 0.00008 -0.00018 0.01315 D103 0.00518 -0.00000 -0.00003 -0.00016 -0.00020 0.00499 D104 -3.12853 -0.00001 -0.00013 -0.00023 -0.00036 -3.12890 D105 3.13727 -0.00000 0.00015 -0.00018 -0.00002 3.13725 D106 -0.00230 0.00000 0.00016 -0.00017 -0.00001 -0.00231 D107 -0.00406 0.00000 0.00002 0.00013 0.00016 -0.00390 D108 3.13956 0.00000 0.00003 0.00014 0.00017 3.13973 D109 -0.00280 0.00000 0.00001 0.00010 0.00011 -0.00269 D110 -3.14047 -0.00000 -0.00000 -0.00002 -0.00003 -3.14050 D111 3.13104 0.00001 0.00011 0.00017 0.00028 3.13132 D112 -0.00663 0.00000 0.00009 0.00004 0.00014 -0.00649 D113 0.00057 -0.00000 0.00001 -0.00005 -0.00004 0.00053 D114 -3.13968 -0.00000 -0.00005 0.00003 -0.00002 -3.13970 D115 3.14011 -0.00000 0.00000 -0.00006 -0.00005 3.14006 D116 -0.00014 -0.00000 -0.00006 0.00002 -0.00004 -0.00017 D117 -0.00079 0.00000 0.00002 -0.00001 0.00001 -0.00078 D118 -3.14074 -0.00000 0.00009 -0.00020 -0.00011 -3.14085 D119 3.13690 0.00000 0.00003 0.00011 0.00015 3.13705 D120 -0.00305 0.00000 0.00010 -0.00007 0.00003 -0.00302 D121 0.00189 -0.00000 -0.00003 -0.00001 -0.00005 0.00185 D122 -3.14134 0.00000 -0.00010 0.00018 0.00007 -3.14127 D123 -3.14104 -0.00000 0.00003 -0.00009 -0.00006 -3.14110 D124 -0.00109 0.00000 -0.00004 0.00010 0.00006 -0.00103 Item Value Threshold Converged? Maximum Force 0.000347 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.023261 0.000006 NO RMS Displacement 0.006014 0.000004 NO Predicted change in Energy=-2.633055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751261 -1.710929 2.574057 2 9 0 -3.567637 -1.126300 1.741675 3 9 0 -7.011152 -1.116858 -1.426245 4 8 0 -0.871446 0.272132 -1.264129 5 7 0 -2.120900 2.044696 0.709224 6 7 0 1.548070 -1.021407 0.238353 7 7 0 -1.807764 2.737551 -0.408088 8 7 0 -3.476993 3.764223 0.706214 9 7 0 8.646644 0.962507 -1.666295 10 6 0 -1.559293 -0.215653 -0.139152 11 6 0 -0.888405 -1.566106 0.267763 12 6 0 -1.432262 0.806265 1.015604 13 6 0 -3.036974 -0.462494 -0.473001 14 6 0 -0.808108 -2.527294 -0.921346 15 6 0 0.476808 -1.384918 0.876786 16 6 0 -3.968004 -0.901694 0.469784 17 6 0 -3.518391 -0.258205 -1.768409 18 6 0 2.650705 -0.971077 1.062250 19 6 0 -5.303960 -1.128695 0.181667 20 6 0 -4.850760 -0.472450 -2.109018 21 6 0 -3.117597 2.667974 1.356679 22 6 0 2.404120 -1.313454 2.369618 23 6 0 -5.722543 -0.904581 -1.121602 24 6 0 3.945648 -0.565841 0.496447 25 6 0 -2.651104 3.757014 -0.366026 26 6 0 5.128467 -0.611132 1.250676 27 6 0 4.009988 -0.120018 -0.832252 28 6 0 6.337746 -0.218850 0.701012 29 6 0 5.214330 0.273913 -1.393738 30 6 0 6.388008 0.227757 -0.628178 31 6 0 7.633174 0.632626 -1.200013 32 1 0 -1.530318 -2.008166 1.035843 33 1 0 -0.373362 1.029319 1.169083 34 1 0 -1.853700 0.415893 1.941799 35 1 0 -0.154225 -2.120713 -1.694212 36 1 0 -1.799756 -2.693702 -1.349881 37 1 0 -0.407849 -3.491268 -0.596503 38 1 0 -1.063809 1.228212 -1.327611 39 1 0 -2.814120 0.071330 -2.523852 40 1 0 -5.989095 -1.467929 0.949322 41 1 0 -5.210940 -0.310416 -3.118634 42 1 0 -3.536429 2.299279 2.282722 43 1 0 3.087181 -1.347849 3.206324 44 1 0 -2.661205 4.517055 -1.135349 45 1 0 5.111703 -0.962542 2.276969 46 1 0 3.097611 -0.086028 -1.416920 47 1 0 7.245809 -0.259020 1.293008 48 1 0 5.252425 0.618660 -2.421648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437063 0.000000 3 F 8.752736 4.679060 0.000000 4 O 4.614909 4.273162 6.296949 0.000000 5 N 5.082483 3.635136 6.202436 2.932105 0.000000 6 N 2.562393 5.333051 8.720108 3.128059 4.804586 7 N 5.935552 4.758989 6.555025 2.772686 1.351476 8 N 7.165491 4.999761 6.392387 4.781823 2.189925 9 N 9.352268 12.851693 15.797087 9.551564 11.079450 10 C 3.864714 2.898315 5.673759 1.405931 2.478774 11 C 2.833456 3.089358 6.368635 2.392927 3.840810 12 C 3.678697 2.970154 6.386317 2.407695 1.449759 13 C 5.019350 2.372136 4.138956 2.419726 2.919392 14 C 3.913557 4.082825 6.381379 2.821046 5.028446 15 C 1.749953 4.143965 7.838708 3.024421 4.305626 16 C 5.230133 1.352201 3.591932 3.738047 3.485733 17 C 6.260779 3.616172 3.612996 2.746248 3.659917 18 C 2.537879 6.257274 9.978243 4.400358 5.655769 19 C 6.536683 2.334191 2.345213 4.868247 4.525550 20 C 7.405921 4.111175 2.355575 4.135599 4.661614 21 C 5.968657 3.840218 6.101590 4.201653 1.342043 22 C 1.712228 6.007596 10.153549 5.142716 5.874511 23 C 7.497882 3.590422 1.341038 4.993807 5.002198 24 C 3.978919 7.636370 11.137855 5.196751 6.607812 25 C 7.079448 5.397146 6.624855 4.014745 2.090290 26 C 4.703278 8.725176 12.441543 6.565314 7.739503 27 C 4.975263 8.065860 11.082060 4.916167 6.682060 28 C 6.078109 10.001152 13.547129 7.488343 8.756277 29 C 6.293011 9.429440 12.304377 6.087155 7.833499 30 C 6.766516 10.323010 13.490085 7.287391 8.802922 31 C 8.191251 11.713476 14.750192 8.512498 10.038978 32 H 2.767681 2.329497 6.074195 3.305109 4.108668 33 H 3.278367 3.895888 7.443256 2.596524 2.072764 34 H 3.421834 2.314300 6.347626 3.356109 2.060009 35 H 4.382459 4.944245 6.935198 2.534775 5.195666 36 H 4.782345 3.890998 5.445265 3.108904 5.176433 37 H 3.816490 4.587418 7.066109 3.850172 5.940232 38 H 5.211146 4.607970 6.393744 0.977303 2.435730 39 H 6.471250 4.494088 4.497956 2.324050 3.850650 40 H 6.937666 2.570602 2.609822 5.841020 5.230594 41 H 8.361579 5.195066 2.599095 4.754972 5.454117 42 H 5.878004 3.468183 6.123735 4.877665 2.131767 43 H 2.447062 6.817689 11.112622 6.187084 6.698431 44 H 8.012017 6.398933 7.123737 4.608600 3.131603 45 H 4.434162 8.697372 12.676798 7.061293 7.988231 46 H 4.906482 7.448786 10.161190 3.988112 6.024394 47 H 6.777041 10.857444 14.539297 8.527069 9.663496 48 H 7.116497 9.908160 12.425706 6.241933 8.136452 6 7 8 9 10 6 N 0.000000 7 N 5.080283 0.000000 8 N 6.955027 2.254340 0.000000 9 N 7.612709 10.678413 12.667320 0.000000 10 C 3.232253 2.975815 4.497958 10.386596 0.000000 11 C 2.496792 4.452354 5.941838 10.052443 1.561856 12 C 3.581464 2.428532 3.609178 10.430788 1.547229 13 C 4.673440 3.428623 4.410136 11.830533 1.534903 14 C 3.027239 5.383432 7.025318 10.105741 2.553388 15 C 1.298977 4.885174 6.494251 8.872649 2.558324 16 C 5.522225 4.322198 4.697635 12.929324 2.577468 17 C 5.502600 3.708270 4.722859 12.226555 2.548402 18 C 1.377367 5.982788 7.752323 6.865493 4.442760 19 C 6.853105 5.245861 5.249153 14.226997 3.867699 20 C 6.837875 4.738891 5.268981 13.580685 3.844485 21 C 6.052325 2.198842 1.324399 12.265576 3.602933 22 C 2.315254 6.470414 7.945892 7.774169 4.817441 23 C 7.397631 5.394415 5.493736 14.500215 4.332721 24 C 2.454084 6.695695 8.595874 5.395615 5.552567 25 C 6.389964 1.323744 1.353456 11.710640 4.126210 26 C 3.743309 7.878862 9.669235 4.833491 6.842088 27 C 2.831914 6.495526 8.573744 4.833845 5.613059 28 C 4.878436 8.736117 10.592167 3.511518 7.941606 29 C 4.216993 7.506718 9.598497 3.511300 6.906202 30 C 5.073094 8.574275 10.564348 2.592099 7.974670 31 C 6.467860 9.705110 11.699419 1.163341 9.292280 32 H 3.329588 4.968274 6.100711 10.940612 2.143491 33 H 2.960344 2.731855 4.162508 9.455387 2.160525 34 H 4.066891 3.303661 3.920850 11.116401 2.194512 35 H 2.800195 5.290655 7.171841 9.325359 2.832258 36 H 4.065342 5.512308 6.981794 11.072274 2.768467 37 H 3.259267 6.386974 7.984915 10.147138 3.502092 38 H 3.786151 1.917575 4.048611 9.719990 1.934602 39 H 5.277552 3.549358 4.950776 11.527303 2.709934 40 H 7.583780 6.083761 5.809059 15.064970 4.730339 41 H 7.580177 5.312134 5.851386 13.991506 4.713896 42 H 6.407693 3.228130 2.152899 12.876683 4.012408 43 H 3.359208 7.329049 8.687474 7.745179 5.836420 44 H 7.090812 2.103308 2.150260 11.865250 4.960357 45 H 4.105959 8.293325 9.928508 5.634799 7.134261 46 H 2.452741 5.749178 7.909333 5.652732 4.830761 47 H 5.844464 9.687123 11.467751 3.494559 8.920919 48 H 4.846408 7.641361 9.791875 3.494211 7.232245 11 12 13 14 15 11 C 0.000000 12 C 2.546211 0.000000 13 C 2.526468 2.529980 0.000000 14 C 1.531114 3.905632 3.071198 0.000000 15 C 1.505836 2.909485 3.875494 2.487833 0.000000 16 C 3.156927 3.105645 1.395907 3.816119 4.489488 17 C 3.573994 3.638099 1.396989 3.634820 4.922211 18 C 3.675672 4.453284 5.913150 4.280169 2.220695 19 C 4.438003 4.407899 2.451864 4.835846 5.828046 20 C 4.748203 4.804634 2.442636 4.687855 6.174998 21 C 4.907389 2.534294 3.626853 6.124863 5.438380 22 C 3.914377 4.587416 6.197589 4.756287 2.438890 23 C 5.073149 5.089318 2.797928 5.179283 6.531173 24 C 4.941750 5.574416 7.050356 5.334382 3.584466 25 C 5.643084 3.478706 4.238465 6.572484 6.145558 26 C 6.170967 6.716207 8.346711 6.605473 4.730378 27 C 5.224505 5.821568 7.064420 5.386740 4.123609 28 C 7.363426 7.843650 9.451087 7.682720 5.978395 29 C 6.587080 7.089817 8.335111 6.658804 5.509185 30 C 7.547638 8.012073 9.451498 7.711053 6.309353 31 C 8.922225 9.333876 10.750809 9.017649 7.719920 32 H 1.094266 2.816212 2.633576 2.149807 2.107674 33 H 2.795331 1.092967 3.466522 4.148300 2.576192 34 H 2.768124 1.089880 2.828950 4.237123 3.131843 35 H 2.167015 4.188518 3.542780 1.090959 2.747659 36 H 2.172281 4.240323 2.697761 1.093023 3.442921 37 H 2.164287 4.702882 4.012608 1.093149 2.718439 38 H 3.222451 2.409243 2.735366 3.786061 3.749842 39 H 3.765991 3.870067 2.130874 3.653075 4.951283 40 H 5.146960 5.093239 3.427669 5.609303 6.466842 41 H 5.632828 5.711157 3.427627 5.396994 7.033378 42 H 5.100323 2.874404 3.933300 6.403561 5.626369 43 H 4.948541 5.464871 7.199067 5.796726 3.498881 44 H 6.489714 4.461711 5.037442 7.287154 6.980623 45 H 6.356295 6.895157 8.614715 6.908099 4.860161 46 H 4.573522 5.218535 6.218187 4.632495 3.717098 47 H 8.302110 8.747611 10.435316 8.655288 6.874610 48 H 7.050951 7.518972 8.583721 6.991280 6.140074 16 17 18 19 20 16 C 0.000000 17 C 2.371864 0.000000 18 C 6.645535 6.824849 0.000000 19 C 1.385395 2.783668 8.004808 0.000000 20 C 2.759299 1.391805 8.159506 2.425548 0.000000 21 C 3.775223 4.299923 6.826616 4.536027 4.987702 22 C 6.662047 7.301572 1.373768 8.014721 8.567307 23 C 2.368739 2.386304 8.653606 1.387065 1.386266 24 C 7.920820 7.806157 1.470111 9.272062 9.174637 25 C 4.912877 4.340604 7.245964 5.586391 5.075911 26 C 9.134550 9.165565 2.510851 10.499818 10.530515 27 C 8.121249 7.587621 2.482154 9.423115 8.959197 28 C 10.330935 10.160857 3.780292 11.688749 11.538771 29 C 9.442988 8.756937 3.762187 10.727704 10.118039 30 C 10.475122 9.983639 4.273428 11.798218 11.357513 31 C 11.820732 11.201521 5.702166 13.129385 12.565671 32 H 2.736241 3.857283 4.307807 3.967803 4.824304 33 H 4.139961 4.491969 3.627392 5.472002 5.748769 34 H 2.893638 4.122044 4.794471 4.169905 5.116701 35 H 4.551241 3.846045 4.097240 5.569811 4.994625 36 H 3.350190 3.010070 5.347187 4.132109 3.849529 37 H 4.529632 4.636975 4.296228 5.491739 5.580360 38 H 4.025106 2.903224 4.934158 5.080532 4.224197 39 H 3.352623 1.084106 6.618992 3.867712 2.148415 40 H 2.152995 3.867023 8.654811 1.083413 3.411777 41 H 3.843338 2.165769 8.928702 3.401503 1.084117 42 H 3.703947 4.790899 7.103900 4.391993 5.356988 43 H 7.580458 8.340796 2.220253 8.922322 9.593231 44 H 5.800605 4.892713 7.947668 6.371278 5.535101 45 H 9.258007 9.557180 2.744472 10.625626 10.896226 46 H 7.358524 6.627569 2.670079 8.615627 7.987798 47 H 11.262341 11.191081 4.655670 12.628861 12.567670 48 H 9.782033 8.838712 4.629660 11.012164 10.166740 21 22 23 24 25 21 C 0.000000 22 C 6.882381 0.000000 23 C 5.068607 8.854289 0.000000 24 C 7.815816 2.538505 9.808503 0.000000 25 C 2.090774 7.664769 5.633391 7.933982 0.000000 26 C 8.874758 3.027764 11.111176 1.403557 9.067312 27 C 7.960326 3.775589 9.768389 1.402975 7.721327 28 C 9.907934 4.410875 12.216493 2.425774 9.886632 29 C 9.094906 4.957809 11.003549 2.426426 8.663327 30 C 10.012534 5.218571 12.173377 2.803516 9.707211 31 C 11.236476 6.623633 13.444119 4.232275 10.780710 32 H 4.948604 4.212052 4.842233 5.688361 6.038104 33 H 3.201751 3.826783 6.131960 4.653044 3.871045 34 H 2.647956 4.615485 5.108426 6.056838 4.138236 35 H 6.404767 4.869447 5.728265 4.901588 6.522742 36 H 6.148963 5.780340 4.317559 6.398936 6.580615 37 H 7.006705 4.631190 5.934024 5.357761 7.590975 38 H 3.673741 5.670634 5.127869 5.624987 3.136717 39 H 4.679015 7.286543 3.373074 7.431195 4.273998 40 H 5.051449 8.513939 2.162669 9.985889 6.338166 41 H 5.768997 9.440134 2.145439 9.847698 5.538375 42 H 1.081162 6.953381 5.160740 8.208603 3.150342 43 H 7.618877 1.080663 9.825409 2.948209 8.470491 44 H 3.136495 8.481577 6.226244 8.494063 1.081491 45 H 9.041512 2.731799 11.354934 2.165021 9.461543 46 H 7.342083 4.040468 8.862977 2.147175 6.994360 47 H 10.769008 5.070787 13.207015 3.408770 10.808785 48 H 9.409182 5.899334 11.156178 3.409690 8.748750 26 27 28 29 30 26 C 0.000000 27 C 2.414700 0.000000 28 C 1.385053 2.789107 0.000000 29 C 2.789911 1.385961 2.427521 0.000000 30 C 2.412524 2.411964 1.403114 1.402047 0.000000 31 C 3.718383 3.718763 2.452966 2.452960 1.428759 32 H 6.807149 6.144093 8.075902 7.523365 8.394534 33 H 5.741764 4.953794 6.842221 6.193625 7.041930 34 H 7.091057 6.508871 8.309166 7.816842 8.635157 35 H 6.233621 4.699620 7.176340 5.886077 7.032251 36 H 7.687670 6.375337 8.749285 7.616171 8.723260 37 H 6.508306 5.562211 7.608897 6.813301 7.746988 38 H 6.955216 5.273189 7.809758 6.350597 7.551139 39 H 8.820289 7.033249 9.707760 8.110130 9.396660 40 H 11.154600 10.245610 12.392451 11.577593 12.591923 41 H 11.228741 9.502069 12.164301 10.583144 11.875504 42 H 9.198697 8.514956 10.312231 9.705372 10.547938 43 H 2.921329 4.320792 4.256454 5.321227 5.299189 44 H 9.626547 8.130137 10.333544 8.949585 10.027141 45 H 1.084919 3.404538 2.130705 3.874719 3.389049 46 H 3.393550 1.084170 3.873209 2.147229 3.398130 47 H 2.146838 3.873834 1.084736 3.410210 2.159567 48 H 3.874753 2.148365 3.410329 1.084850 2.158446 31 32 33 34 35 31 C 0.000000 32 H 9.795020 0.000000 33 H 8.359103 3.253093 0.000000 34 H 9.995937 2.607948 1.778984 0.000000 35 H 8.274581 3.059329 4.262532 4.747964 0.000000 36 H 10.003354 2.496845 4.716000 4.528536 1.776135 37 H 9.056975 2.474688 4.853265 4.878459 1.774179 38 H 8.718287 4.034561 2.598029 3.460178 3.489562 39 H 10.545784 4.317856 4.529107 4.580739 3.545194 40 H 13.949845 4.492219 6.149877 4.651374 6.438952 41 H 13.020818 5.804223 6.601633 6.116090 5.556664 42 H 11.818088 4.912563 3.585803 2.548519 6.840441 43 H 6.633562 5.144736 4.666544 5.396491 5.926153 44 H 11.003055 6.969325 4.765390 5.190418 7.117390 45 H 4.581680 6.837409 5.939769 7.108394 6.696390 46 H 4.597265 5.579282 4.469795 6.004032 3.845942 47 H 2.675863 8.952433 7.728321 9.147541 8.194504 48 H 2.675921 8.053574 6.686663 8.341331 6.104522 36 37 38 39 40 36 H 0.000000 37 H 1.772314 0.000000 38 H 3.990429 4.820611 0.000000 39 H 3.170575 4.711361 2.415152 0.000000 40 H 4.933498 6.134637 6.059046 4.951032 0.000000 41 H 4.521583 6.288771 4.772194 2.498848 4.300422 42 H 6.414179 7.183897 4.505056 5.346835 4.688857 43 H 6.815606 5.592046 6.665086 8.347116 9.353462 44 H 7.265200 8.336738 3.661301 4.660021 7.158263 45 H 7.994950 6.716900 7.478593 9.323918 11.191325 46 H 5.548753 4.955501 4.364931 6.016529 9.490889 47 H 9.733180 8.520338 8.839076 10.764745 13.294445 48 H 7.864712 7.229202 6.439199 8.085739 11.920111 41 42 43 44 45 41 H 0.000000 42 H 6.228093 0.000000 43 H 10.485236 7.617531 0.000000 44 H 5.808532 4.167464 9.289304 0.000000 45 H 11.665965 9.242818 2.260719 10.103860 0.000000 46 H 8.483996 7.961628 4.792358 7.377779 4.297634 47 H 13.214985 11.125695 4.705371 11.263070 2.453066 48 H 10.527629 10.109378 6.342674 8.915020 4.959537 46 47 48 46 H 0.000000 47 H 4.957942 0.000000 48 H 2.479775 4.306108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740902 0.0625002 0.0595015 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1677337852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000287 -0.000527 0.000683 Rot= 1.000000 0.000027 -0.000016 0.000019 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3071 359. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1349 329. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1794.20893356 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015748 0.000014416 0.000041918 2 9 -0.000033259 0.000009389 0.000030167 3 9 0.000055983 0.000010328 0.000011091 4 8 0.000062630 -0.000050971 0.000027080 5 7 -0.000106234 -0.000095883 -0.000156401 6 7 -0.000076734 0.000031401 -0.000004313 7 7 0.000061118 0.000073750 0.000030424 8 7 0.000019071 -0.000032854 0.000051824 9 7 0.000061651 0.000021296 0.000009653 10 6 0.000000092 0.000112367 -0.000064551 11 6 0.000021036 -0.000120400 0.000065189 12 6 0.000051740 0.000040866 0.000067366 13 6 -0.000014768 -0.000041176 0.000016764 14 6 -0.000003888 -0.000040853 -0.000049805 15 6 -0.000020153 -0.000016943 -0.000036697 16 6 -0.000080080 -0.000008118 -0.000034811 17 6 -0.000063335 0.000012959 -0.000060850 18 6 0.000017840 -0.000033449 0.000061564 19 6 0.000092294 -0.000000514 0.000087065 20 6 0.000042220 0.000017095 -0.000000178 21 6 -0.000002010 0.000089356 0.000164666 22 6 0.000019206 -0.000005125 -0.000037083 23 6 -0.000093270 -0.000003382 -0.000052489 24 6 0.000026349 -0.000017542 0.000062566 25 6 -0.000011997 -0.000038252 -0.000050759 26 6 0.000049516 -0.000004276 0.000065250 27 6 0.000052498 0.000055805 -0.000185161 28 6 0.000005483 -0.000038317 0.000102400 29 6 -0.000065828 0.000005462 -0.000051110 30 6 0.000030199 0.000023165 -0.000022393 31 6 -0.000146781 -0.000040128 -0.000017419 32 1 0.000058278 0.000037809 -0.000039951 33 1 -0.000007834 0.000014082 0.000029974 34 1 -0.000012292 0.000009312 -0.000039100 35 1 0.000001969 -0.000005235 -0.000011865 36 1 0.000022095 0.000004338 0.000006078 37 1 -0.000018096 0.000016189 -0.000002530 38 1 -0.000028833 0.000024499 0.000008619 39 1 -0.000008428 0.000003486 0.000006182 40 1 -0.000017943 -0.000007124 0.000006200 41 1 -0.000015249 0.000004246 -0.000020531 42 1 0.000002967 -0.000019518 -0.000015106 43 1 0.000021808 -0.000016185 0.000004905 44 1 0.000008746 -0.000014696 -0.000001195 45 1 0.000008293 0.000013232 -0.000008428 46 1 0.000038662 0.000007481 0.000008251 47 1 -0.000004126 -0.000010092 0.000022046 48 1 -0.000016354 0.000008703 -0.000024517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185161 RMS 0.000048933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167041 RMS 0.000031412 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.75D-06 DEPred=-2.63D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 4.2426D-01 6.0579D-02 Trust test= 1.04D+00 RLast= 2.02D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00320 0.00373 0.00407 0.00679 0.00741 Eigenvalues --- 0.00959 0.01141 0.01271 0.01485 0.01641 Eigenvalues --- 0.01689 0.01694 0.01709 0.01784 0.01884 Eigenvalues --- 0.01982 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02157 0.02171 0.02172 0.02174 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02261 Eigenvalues --- 0.02262 0.02273 0.02384 0.02497 0.02511 Eigenvalues --- 0.02557 0.02894 0.03368 0.03852 0.04810 Eigenvalues --- 0.04919 0.05144 0.05507 0.05600 0.05680 Eigenvalues --- 0.05821 0.06644 0.07591 0.09340 0.12808 Eigenvalues --- 0.14689 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16082 0.16177 0.16889 Eigenvalues --- 0.17155 0.18486 0.18883 0.21948 0.22323 Eigenvalues --- 0.22616 0.23130 0.23325 0.23625 0.24082 Eigenvalues --- 0.24177 0.24537 0.24699 0.24947 0.24990 Eigenvalues --- 0.25000 0.25000 0.25077 0.25134 0.25585 Eigenvalues --- 0.26872 0.27360 0.28906 0.29138 0.29909 Eigenvalues --- 0.31200 0.31536 0.32790 0.33076 0.34427 Eigenvalues --- 0.34447 0.34509 0.34609 0.34778 0.34970 Eigenvalues --- 0.35320 0.35395 0.35402 0.35473 0.35486 Eigenvalues --- 0.35540 0.35612 0.35788 0.35848 0.35982 Eigenvalues --- 0.36048 0.39474 0.41129 0.41583 0.42288 Eigenvalues --- 0.42848 0.42957 0.44909 0.45414 0.46099 Eigenvalues --- 0.46490 0.46654 0.47356 0.47481 0.47626 Eigenvalues --- 0.47786 0.48026 0.48485 0.49911 0.51993 Eigenvalues --- 0.52689 0.53248 0.55401 0.56714 0.59975 Eigenvalues --- 0.62226 0.64832 1.26033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.26458302D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57599 -0.13926 -0.19724 -0.11889 -0.02795 RFO-DIIS coefs: -0.03791 -0.05474 Iteration 1 RMS(Cart)= 0.00417669 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00005 -0.00083 0.00056 -0.00026 3.30667 R2 3.23564 0.00001 -0.00008 0.00016 0.00008 3.23572 R3 2.55529 0.00002 -0.00031 0.00024 -0.00007 2.55522 R4 2.53419 -0.00006 0.00040 -0.00038 0.00002 2.53422 R5 2.65682 -0.00002 0.00045 -0.00032 0.00013 2.65696 R6 1.84684 0.00003 0.00014 -0.00004 0.00010 1.84694 R7 2.55392 0.00000 0.00008 -0.00002 0.00006 2.55398 R8 2.73965 -0.00001 0.00047 -0.00036 0.00011 2.73976 R9 2.53609 0.00005 -0.00033 0.00030 -0.00003 2.53606 R10 2.45471 0.00000 0.00025 -0.00019 0.00006 2.45477 R11 2.60285 0.00008 -0.00020 0.00021 0.00001 2.60285 R12 2.50151 -0.00003 0.00000 -0.00006 -0.00005 2.50146 R13 2.50275 -0.00003 0.00026 -0.00027 -0.00001 2.50274 R14 2.55766 0.00006 -0.00017 0.00016 -0.00001 2.55765 R15 2.19839 0.00006 -0.00005 0.00003 -0.00001 2.19838 R16 2.95148 0.00013 -0.00057 0.00084 0.00027 2.95175 R17 2.92384 0.00006 -0.00017 0.00017 0.00000 2.92384 R18 2.90055 0.00013 -0.00041 0.00068 0.00027 2.90081 R19 2.89339 0.00006 -0.00018 0.00033 0.00015 2.89353 R20 2.84562 0.00002 0.00006 0.00004 0.00010 2.84572 R21 2.06786 -0.00008 0.00013 -0.00022 -0.00009 2.06778 R22 2.06541 -0.00000 0.00001 0.00001 0.00003 2.06543 R23 2.05957 -0.00003 0.00015 -0.00017 -0.00003 2.05955 R24 2.63788 0.00007 0.00013 0.00009 0.00022 2.63810 R25 2.63993 0.00008 -0.00033 0.00031 -0.00003 2.63990 R26 2.06161 0.00001 -0.00006 0.00003 -0.00003 2.06158 R27 2.06551 -0.00002 0.00009 -0.00013 -0.00004 2.06548 R28 2.06575 -0.00002 0.00005 -0.00008 -0.00003 2.06572 R29 2.61802 -0.00005 0.00010 -0.00018 -0.00009 2.61793 R30 2.63013 -0.00002 0.00020 -0.00013 0.00007 2.63020 R31 2.04866 -0.00001 0.00001 -0.00002 -0.00000 2.04866 R32 2.59605 -0.00003 0.00014 -0.00014 -0.00000 2.59604 R33 2.77811 0.00005 -0.00006 0.00019 0.00013 2.77824 R34 2.62117 0.00006 -0.00012 0.00021 0.00009 2.62126 R35 2.04735 0.00002 -0.00004 0.00007 0.00003 2.04738 R36 2.61966 0.00002 -0.00019 0.00011 -0.00008 2.61958 R37 2.04868 0.00003 -0.00008 0.00011 0.00003 2.04871 R38 2.04310 -0.00001 0.00005 -0.00003 0.00002 2.04312 R39 2.04216 0.00002 -0.00006 0.00008 0.00002 2.04218 R40 2.65234 0.00005 -0.00002 0.00007 0.00005 2.65239 R41 2.65124 0.00017 -0.00033 0.00053 0.00020 2.65144 R42 2.04372 -0.00001 0.00004 -0.00003 0.00001 2.04373 R43 2.61737 -0.00006 0.00004 -0.00017 -0.00013 2.61724 R44 2.05020 -0.00001 0.00004 -0.00002 0.00002 2.05022 R45 2.61909 -0.00008 0.00019 -0.00027 -0.00008 2.61900 R46 2.04879 -0.00004 0.00007 -0.00013 -0.00006 2.04872 R47 2.65150 0.00011 -0.00017 0.00033 0.00016 2.65166 R48 2.04985 0.00001 -0.00002 0.00005 0.00004 2.04989 R49 2.64948 0.00005 -0.00012 0.00013 0.00001 2.64950 R50 2.05007 0.00002 -0.00005 0.00011 0.00006 2.05013 R51 2.69996 -0.00008 0.00016 -0.00023 -0.00007 2.69990 A1 1.56314 0.00002 0.00016 -0.00003 0.00014 1.56328 A2 1.87035 -0.00004 -0.00042 -0.00013 -0.00055 1.86979 A3 2.09739 0.00003 0.00040 -0.00018 0.00021 2.09761 A4 1.91010 0.00004 -0.00014 0.00031 0.00017 1.91027 A5 2.27515 -0.00007 -0.00021 -0.00008 -0.00030 2.27485 A6 1.95674 0.00001 -0.00015 0.00021 0.00006 1.95680 A7 1.79357 -0.00002 0.00021 -0.00023 -0.00003 1.79355 A8 1.79168 0.00002 0.00005 0.00020 0.00025 1.79193 A9 1.87371 -0.00003 -0.00026 0.00007 -0.00019 1.87352 A10 1.90485 0.00001 -0.00020 -0.00022 -0.00042 1.90443 A11 1.93132 0.00001 0.00016 0.00001 0.00017 1.93149 A12 1.91917 -0.00001 0.00054 -0.00036 0.00018 1.91935 A13 1.90832 0.00003 -0.00007 0.00022 0.00016 1.90847 A14 1.92580 -0.00002 -0.00017 0.00027 0.00009 1.92589 A15 1.94227 0.00001 -0.00017 0.00027 0.00009 1.94236 A16 1.97226 0.00000 0.00018 -0.00015 0.00003 1.97228 A17 1.85479 -0.00001 0.00034 -0.00030 0.00004 1.85483 A18 1.91994 -0.00000 0.00026 -0.00007 0.00019 1.92013 A19 1.89894 0.00000 -0.00041 0.00036 -0.00005 1.89889 A20 1.87188 -0.00000 -0.00023 -0.00010 -0.00032 1.87156 A21 1.94710 0.00005 0.00015 -0.00009 0.00006 1.94716 A22 1.89182 -0.00001 0.00010 -0.00004 0.00007 1.89189 A23 1.87747 -0.00004 -0.00021 -0.00006 -0.00027 1.87720 A24 1.89562 0.00000 0.00009 0.00004 0.00013 1.89574 A25 1.94543 -0.00002 -0.00002 0.00000 -0.00001 1.94542 A26 1.90540 0.00001 -0.00012 0.00014 0.00003 1.90542 A27 2.14814 0.00005 -0.00061 0.00049 -0.00012 2.14803 A28 2.10591 -0.00001 0.00036 -0.00025 0.00011 2.10602 A29 2.02912 -0.00004 0.00024 -0.00024 0.00001 2.02913 A30 1.92587 0.00002 0.00014 -0.00008 0.00007 1.92594 A31 1.93102 -0.00000 -0.00009 0.00007 -0.00002 1.93100 A32 1.91985 -0.00001 0.00005 -0.00007 -0.00002 1.91983 A33 1.89945 -0.00001 -0.00010 0.00008 -0.00002 1.89943 A34 1.89621 0.00000 -0.00004 0.00007 0.00003 1.89624 A35 1.89067 -0.00000 0.00002 -0.00006 -0.00004 1.89063 A36 1.98175 -0.00003 0.00012 -0.00019 -0.00007 1.98168 A37 2.10835 0.00003 -0.00014 0.00025 0.00011 2.10847 A38 2.19269 -0.00001 0.00003 -0.00007 -0.00004 2.19265 A39 2.08296 0.00004 -0.00011 0.00021 0.00011 2.08306 A40 2.04195 -0.00005 0.00033 -0.00037 -0.00004 2.04192 A41 2.15827 0.00002 -0.00022 0.00016 -0.00007 2.15821 A42 2.13449 0.00002 -0.00008 0.00012 0.00003 2.13452 A43 2.05640 -0.00001 0.00039 -0.00033 0.00005 2.05646 A44 2.09226 -0.00001 -0.00031 0.00022 -0.00009 2.09217 A45 2.00034 -0.00000 0.00006 -0.00005 0.00001 2.00035 A46 2.07717 0.00007 -0.00009 0.00025 0.00016 2.07733 A47 2.20567 -0.00006 0.00003 -0.00020 -0.00017 2.20550 A48 2.04872 0.00001 -0.00005 0.00007 0.00002 2.04874 A49 2.11037 0.00001 -0.00007 0.00011 0.00004 2.11041 A50 2.12410 -0.00001 0.00011 -0.00018 -0.00006 2.12403 A51 2.06654 -0.00000 -0.00011 0.00006 -0.00006 2.06649 A52 2.12110 0.00001 -0.00016 0.00016 0.00000 2.12110 A53 2.09554 -0.00000 0.00027 -0.00022 0.00005 2.09559 A54 1.92731 -0.00004 0.00007 -0.00033 -0.00026 1.92705 A55 2.14426 0.00001 0.00015 0.00001 0.00016 2.14443 A56 2.21158 0.00004 -0.00021 0.00032 0.00011 2.21169 A57 1.92277 0.00000 -0.00019 0.00006 -0.00013 1.92265 A58 2.10636 0.00001 -0.00005 0.00013 0.00009 2.10645 A59 2.25403 -0.00001 0.00024 -0.00020 0.00004 2.25407 A60 2.06900 0.00000 -0.00018 0.00010 -0.00007 2.06893 A61 2.08497 -0.00000 -0.00004 0.00005 0.00001 2.08498 A62 2.12921 -0.00000 0.00022 -0.00016 0.00006 2.12927 A63 2.12540 -0.00008 0.00025 -0.00042 -0.00016 2.12523 A64 2.08574 0.00005 -0.00005 0.00017 0.00012 2.08586 A65 2.07205 0.00003 -0.00021 0.00025 0.00004 2.07209 A66 2.00207 0.00001 -0.00018 0.00005 -0.00014 2.00194 A67 2.12301 -0.00002 0.00013 -0.00017 -0.00004 2.12298 A68 2.15809 0.00001 0.00005 0.00011 0.00017 2.15826 A69 2.10992 -0.00002 0.00011 -0.00016 -0.00005 2.10987 A70 2.10106 0.00002 0.00002 0.00008 0.00011 2.10117 A71 2.07218 0.00000 -0.00013 0.00007 -0.00006 2.07212 A72 2.11046 -0.00000 0.00010 -0.00010 -0.00000 2.11046 A73 2.07384 0.00002 0.00009 -0.00001 0.00007 2.07392 A74 2.09888 -0.00001 -0.00019 0.00011 -0.00007 2.09881 A75 2.09136 -0.00003 0.00012 -0.00012 -0.00000 2.09136 A76 2.09881 -0.00001 -0.00003 -0.00005 -0.00008 2.09873 A77 2.09301 0.00004 -0.00009 0.00017 0.00008 2.09309 A78 2.09076 -0.00005 0.00012 -0.00019 -0.00007 2.09069 A79 2.09983 0.00001 -0.00009 0.00004 -0.00004 2.09978 A80 2.09259 0.00004 -0.00004 0.00015 0.00011 2.09271 A81 2.09180 0.00007 -0.00025 0.00032 0.00008 2.09188 A82 2.09504 -0.00002 0.00018 -0.00015 0.00003 2.09507 A83 2.09634 -0.00005 0.00007 -0.00017 -0.00011 2.09623 A84 3.14229 -0.00008 0.00053 -0.00447 -0.00394 3.13834 A85 3.14153 -0.00002 0.00020 -0.00120 -0.00100 3.14053 D1 0.00695 -0.00001 0.00018 -0.00073 -0.00054 0.00641 D2 3.12016 -0.00001 0.00061 -0.00102 -0.00040 3.11976 D3 -0.00448 0.00001 0.00001 0.00043 0.00044 -0.00405 D4 3.13138 0.00001 0.00015 0.00065 0.00079 3.13217 D5 -2.80012 0.00001 -0.00448 0.00090 -0.00358 -2.80371 D6 -0.72062 -0.00001 -0.00409 0.00038 -0.00371 -0.72433 D7 1.40178 -0.00002 -0.00433 0.00058 -0.00376 1.39802 D8 3.10988 -0.00001 0.00130 0.00019 0.00148 3.11137 D9 0.00011 -0.00004 0.00002 -0.00124 -0.00121 -0.00110 D10 -0.98565 -0.00002 0.00424 -0.00078 0.00346 -0.98218 D11 1.10070 0.00001 0.00451 -0.00081 0.00370 1.10440 D12 -3.12431 -0.00001 0.00431 -0.00069 0.00362 -3.12069 D13 2.11656 0.00003 0.00583 0.00099 0.00681 2.12338 D14 -2.08027 0.00006 0.00609 0.00096 0.00705 -2.07322 D15 -0.02210 0.00004 0.00589 0.00108 0.00697 -0.01513 D16 -0.00514 0.00003 0.00012 0.00084 0.00096 -0.00417 D17 -3.13848 0.00001 -0.00011 0.00043 0.00031 -3.13817 D18 -3.11063 -0.00001 -0.00134 -0.00077 -0.00211 -3.11274 D19 0.03922 -0.00003 -0.00158 -0.00119 -0.00276 0.03646 D20 -0.00732 0.00002 -0.00032 0.00080 0.00048 -0.00684 D21 -3.11892 0.00001 -0.00077 0.00110 0.00033 -3.11859 D22 0.00381 -0.00001 0.00033 -0.00047 -0.00014 0.00368 D23 -3.13351 -0.00001 -0.00009 -0.00041 -0.00050 -3.13402 D24 0.00499 0.00004 -0.00016 0.00127 0.00112 0.00611 D25 -3.14112 0.00001 0.00006 0.00046 0.00052 -3.14060 D26 0.00759 -0.00001 -0.00020 -0.00006 -0.00026 0.00734 D27 3.14054 0.00001 0.00005 0.00038 0.00043 3.14097 D28 -0.00796 -0.00002 0.00023 -0.00080 -0.00057 -0.00853 D29 3.13825 0.00000 0.00001 0.00003 0.00004 3.13829 D30 -0.92174 -0.00001 -0.00026 0.00004 -0.00022 -0.92196 D31 1.24854 -0.00001 0.00009 0.00004 0.00012 1.24867 D32 -2.98638 -0.00002 0.00012 -0.00036 -0.00023 -2.98661 D33 -2.99202 -0.00001 -0.00017 0.00047 0.00030 -2.99172 D34 -0.82174 -0.00000 0.00017 0.00046 0.00064 -0.82110 D35 1.22652 -0.00001 0.00021 0.00007 0.00028 1.22680 D36 1.17424 -0.00000 -0.00026 0.00023 -0.00003 1.17421 D37 -2.93866 0.00000 0.00009 0.00022 0.00031 -2.93835 D38 -0.89040 -0.00001 0.00013 -0.00017 -0.00005 -0.89045 D39 1.15665 0.00003 0.00002 0.00036 0.00039 1.15703 D40 -0.92746 0.00001 -0.00025 0.00044 0.00019 -0.92727 D41 -3.02734 0.00001 -0.00015 0.00023 0.00008 -3.02726 D42 -3.07551 0.00000 -0.00009 0.00010 0.00002 -3.07550 D43 1.12357 -0.00002 -0.00036 0.00018 -0.00018 1.12339 D44 -0.97632 -0.00002 -0.00026 -0.00003 -0.00029 -0.97661 D45 -0.96909 0.00002 0.00007 0.00032 0.00039 -0.96870 D46 -3.05319 0.00001 -0.00021 0.00039 0.00019 -3.05300 D47 1.13011 0.00000 -0.00011 0.00019 0.00008 1.13019 D48 -3.09980 0.00001 -0.00119 0.00099 -0.00020 -3.10001 D49 0.04748 -0.00000 -0.00076 0.00021 -0.00055 0.04694 D50 1.12310 0.00002 -0.00093 0.00076 -0.00017 1.12293 D51 -2.01279 0.00001 -0.00050 -0.00002 -0.00051 -2.01331 D52 -0.98980 0.00002 -0.00145 0.00090 -0.00056 -0.99036 D53 2.15749 0.00001 -0.00102 0.00012 -0.00090 2.15659 D54 1.12647 0.00001 0.00007 0.00070 0.00076 1.12723 D55 -0.97662 0.00000 0.00015 0.00061 0.00076 -0.97586 D56 -3.06486 0.00001 0.00014 0.00069 0.00083 -3.06403 D57 -1.07306 -0.00000 -0.00023 0.00075 0.00052 -1.07253 D58 3.10704 -0.00001 -0.00015 0.00067 0.00052 3.10756 D59 1.01880 0.00000 -0.00015 0.00075 0.00059 1.01939 D60 -3.11885 0.00000 0.00014 0.00070 0.00084 -3.11801 D61 1.06125 -0.00000 0.00022 0.00062 0.00083 1.06208 D62 -1.02699 0.00001 0.00021 0.00069 0.00090 -1.02608 D63 1.93420 -0.00001 -0.00210 -0.00011 -0.00221 1.93199 D64 -1.23940 -0.00001 -0.00161 -0.00044 -0.00205 -1.24146 D65 -2.16654 0.00000 -0.00199 0.00006 -0.00193 -2.16847 D66 0.94303 0.00000 -0.00151 -0.00026 -0.00177 0.94126 D67 -0.10398 -0.00000 -0.00247 0.00040 -0.00207 -0.10605 D68 3.00560 0.00000 -0.00199 0.00008 -0.00191 3.00368 D69 -0.00068 0.00001 -0.00025 0.00003 -0.00021 -0.00090 D70 -3.14121 -0.00001 -0.00004 -0.00023 -0.00027 -3.14148 D71 3.13545 0.00002 -0.00066 0.00078 0.00012 3.13556 D72 -0.00508 0.00001 -0.00046 0.00052 0.00006 -0.00502 D73 3.14064 0.00000 0.00000 0.00019 0.00020 3.14084 D74 0.00748 0.00001 0.00019 0.00001 0.00020 0.00768 D75 0.00437 -0.00001 0.00041 -0.00054 -0.00012 0.00425 D76 -3.12880 -0.00001 0.00060 -0.00071 -0.00012 -3.12892 D77 -3.13838 -0.00002 0.00039 -0.00042 -0.00003 -3.13841 D78 0.00320 -0.00001 0.00022 -0.00029 -0.00008 0.00313 D79 0.00217 -0.00000 0.00019 -0.00017 0.00002 0.00220 D80 -3.13943 0.00000 0.00002 -0.00004 -0.00002 -3.13945 D81 -0.00088 0.00000 -0.00011 0.00021 0.00011 -0.00077 D82 -3.14105 0.00000 -0.00010 0.00012 0.00003 -3.14103 D83 3.13212 0.00000 -0.00029 0.00039 0.00010 3.13222 D84 -0.00805 0.00000 -0.00028 0.00030 0.00002 -0.00803 D85 0.00148 -0.00000 -0.00019 -0.00008 -0.00027 0.00121 D86 -3.13376 -0.00001 -0.00034 -0.00032 -0.00067 -3.13443 D87 3.13844 -0.00000 0.00027 -0.00014 0.00013 3.13857 D88 0.00320 -0.00001 0.00012 -0.00038 -0.00027 0.00293 D89 -3.03856 -0.00002 -0.00320 -0.00110 -0.00430 -3.04285 D90 0.10349 -0.00002 -0.00314 -0.00104 -0.00417 0.09932 D91 0.10785 -0.00002 -0.00367 -0.00104 -0.00471 0.10314 D92 -3.03329 -0.00002 -0.00362 -0.00097 -0.00459 -3.03787 D93 -3.14145 -0.00000 0.00009 -0.00001 0.00008 -3.14138 D94 0.00169 -0.00000 0.00015 -0.00019 -0.00004 0.00165 D95 0.00015 -0.00000 0.00026 -0.00014 0.00012 0.00027 D96 -3.13989 -0.00001 0.00032 -0.00032 -0.00000 -3.13989 D97 3.14085 -0.00000 -0.00013 -0.00001 -0.00014 3.14071 D98 -0.00231 0.00000 -0.00019 0.00017 -0.00002 -0.00233 D99 -0.00214 -0.00000 -0.00014 0.00008 -0.00006 -0.00220 D100 3.13789 0.00000 -0.00020 0.00026 0.00006 3.13795 D101 -3.13615 -0.00000 -0.00009 -0.00005 -0.00015 -3.13630 D102 0.01315 -0.00001 -0.00027 -0.00017 -0.00044 0.01271 D103 0.00499 -0.00000 -0.00015 -0.00012 -0.00027 0.00472 D104 -3.12890 -0.00001 -0.00033 -0.00023 -0.00056 -3.12946 D105 3.13725 0.00000 0.00005 0.00005 0.00010 3.13735 D106 -0.00231 0.00000 0.00006 0.00000 0.00007 -0.00224 D107 -0.00390 0.00000 0.00010 0.00011 0.00022 -0.00368 D108 3.13973 0.00000 0.00012 0.00007 0.00019 3.13991 D109 -0.00269 0.00000 0.00010 0.00005 0.00015 -0.00254 D110 -3.14050 -0.00000 -0.00003 -0.00001 -0.00003 -3.14053 D111 3.13132 0.00001 0.00028 0.00016 0.00043 3.13176 D112 -0.00649 0.00000 0.00015 0.00010 0.00026 -0.00623 D113 0.00053 -0.00000 -0.00001 -0.00004 -0.00004 0.00048 D114 -3.13970 -0.00000 -0.00005 -0.00001 -0.00006 -3.13976 D115 3.14006 -0.00000 -0.00002 0.00001 -0.00001 3.14005 D116 -0.00017 0.00000 -0.00006 0.00004 -0.00003 -0.00020 D117 -0.00078 0.00000 0.00000 0.00003 0.00003 -0.00074 D118 -3.14085 -0.00000 -0.00004 -0.00004 -0.00009 -3.14093 D119 3.13705 0.00000 0.00013 0.00008 0.00021 3.13726 D120 -0.00302 0.00000 0.00008 0.00001 0.00009 -0.00293 D121 0.00185 -0.00000 -0.00005 -0.00004 -0.00008 0.00177 D122 -3.14127 0.00000 -0.00000 0.00004 0.00003 -3.14123 D123 -3.14110 -0.00000 -0.00001 -0.00006 -0.00007 -3.14117 D124 -0.00103 0.00000 0.00004 0.00001 0.00005 -0.00098 Item Value Threshold Converged? Maximum Force 0.000167 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.023127 0.000006 NO RMS Displacement 0.004175 0.000004 NO Predicted change in Energy=-1.105942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750912 -1.707814 2.573272 2 9 0 -3.567578 -1.129320 1.740481 3 9 0 -7.011690 -1.117916 -1.426643 4 8 0 -0.872221 0.274159 -1.264122 5 7 0 -2.123118 2.044484 0.710204 6 7 0 1.548638 -1.020638 0.237363 7 7 0 -1.813875 2.736376 -0.408825 8 7 0 -3.476337 3.765997 0.712599 9 7 0 8.651309 0.957405 -1.661901 10 6 0 -1.559952 -0.215047 -0.139604 11 6 0 -0.887884 -1.565414 0.266190 12 6 0 -1.433390 0.806363 1.015656 13 6 0 -3.037618 -0.462597 -0.473641 14 6 0 -0.806863 -2.525716 -0.923686 15 6 0 0.477097 -1.383628 0.875691 16 6 0 -3.968239 -0.903455 0.468943 17 6 0 -3.519488 -0.256964 -1.768653 18 6 0 2.651060 -0.969902 1.061525 19 6 0 -5.304088 -1.130806 0.180824 20 6 0 -4.851839 -0.471592 -2.109245 21 6 0 -3.115399 2.669852 1.362376 22 6 0 2.404066 -1.311252 2.369084 23 6 0 -5.723080 -0.905375 -1.122136 24 6 0 3.946493 -0.565794 0.495859 25 6 0 -2.655935 3.756735 -0.363825 26 6 0 5.128042 -0.606113 1.252407 27 6 0 4.012607 -0.126067 -0.834895 28 6 0 6.337781 -0.215219 0.702941 29 6 0 5.217444 0.266478 -1.396181 30 6 0 6.389830 0.225121 -0.628358 31 6 0 7.635473 0.628651 -1.200010 32 1 0 -1.529310 -2.008620 1.033953 33 1 0 -0.374630 1.030119 1.169172 34 1 0 -1.854510 0.415277 1.941678 35 1 0 -0.152769 -2.118453 -1.695992 36 1 0 -1.798285 -2.692005 -1.352742 37 1 0 -0.406590 -3.489851 -0.599393 38 1 0 -1.068265 1.229495 -1.328368 39 1 0 -2.815656 0.073957 -2.523896 40 1 0 -5.988934 -1.471343 0.948180 41 1 0 -5.212349 -0.308512 -3.118591 42 1 0 -3.530375 2.302438 2.290671 43 1 0 3.086991 -1.345695 3.205914 44 1 0 -2.668731 4.516086 -1.133796 45 1 0 5.109902 -0.952249 2.280481 46 1 0 3.101251 -0.095749 -1.421293 47 1 0 7.244828 -0.251493 1.296779 48 1 0 5.256870 0.606422 -2.425673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435938 0.000000 3 F 8.752444 4.678965 0.000000 4 O 4.613932 4.273446 6.297410 0.000000 5 N 5.080434 3.636065 6.202018 2.932023 0.000000 6 N 2.562235 5.333558 8.721101 3.129140 4.806282 7 N 5.934801 4.758004 6.550482 2.771418 1.351507 8 N 7.162007 5.002899 6.397475 4.783490 2.189706 9 N 9.351811 12.854253 15.801641 9.556290 11.085888 10 C 3.863695 2.898478 5.673896 1.406000 2.478873 11 C 2.833470 3.089413 6.369218 2.392934 3.841135 12 C 3.676742 2.971026 6.386322 2.407392 1.449817 13 C 5.018685 2.372280 4.138950 2.420044 2.919461 14 C 3.914632 4.082800 6.382378 2.821253 5.028802 15 C 1.749814 4.143902 7.839214 3.024519 4.305863 16 C 5.229300 1.352166 3.591913 3.738397 3.486119 17 C 6.260478 3.616260 3.612988 2.746756 3.659405 18 C 2.537805 6.257624 9.979060 4.401118 5.657096 19 C 6.536036 2.334095 2.345212 4.868597 4.525625 20 C 7.405743 4.111244 2.355555 4.136150 4.661100 21 C 5.964778 3.844624 6.107937 4.203531 1.342026 22 C 1.712271 6.007393 10.153885 5.142739 5.874371 23 C 7.497501 3.590392 1.341050 4.994226 5.001886 24 C 3.978894 7.637271 11.139239 5.198371 6.610573 25 C 7.077743 5.397474 6.623021 4.015035 2.090272 26 C 4.702945 8.725008 12.442361 6.565893 7.739442 27 C 4.975558 8.068351 11.084632 4.919956 6.689226 28 C 6.077753 10.001410 13.548372 7.489523 8.757461 29 C 6.293194 9.432047 12.307282 6.091102 7.841047 30 C 6.766392 10.324528 13.492285 7.289992 8.807503 31 C 8.191087 11.715174 14.752669 8.515317 10.044082 32 H 2.767562 2.329568 6.074897 3.305146 4.109145 33 H 3.276373 3.896728 7.443311 2.596150 2.072871 34 H 3.419744 2.315354 6.347659 3.355884 2.059853 35 H 4.383135 4.944557 6.936745 2.535491 5.196354 36 H 4.783369 3.891068 5.446358 3.108629 5.176446 37 H 3.818543 4.586825 7.066666 3.850513 5.940571 38 H 5.211524 4.607429 6.390954 0.977358 2.435713 39 H 6.471185 4.494237 4.497914 2.324662 3.849934 40 H 6.937028 2.570542 2.609737 5.841388 5.230890 41 H 8.361569 5.195150 2.599126 4.755552 5.453404 42 H 5.872938 3.475782 6.134884 4.880190 2.131852 43 H 2.447169 6.817448 11.112868 6.187125 6.698292 44 H 8.010820 6.398437 7.119623 4.608511 3.131588 45 H 4.433667 8.696069 12.676877 7.060743 7.985159 46 H 4.907076 7.452406 10.164469 3.993747 6.034725 47 H 6.776522 10.857052 14.540152 8.527662 9.663022 48 H 7.116797 9.911636 12.429360 6.247028 8.146531 6 7 8 9 10 6 N 0.000000 7 N 5.083228 0.000000 8 N 6.956155 2.254216 0.000000 9 N 7.613658 10.689014 12.673052 0.000000 10 C 3.233329 2.974535 4.499721 10.390471 0.000000 11 C 2.496849 4.451798 5.943342 10.053774 1.561998 12 C 3.582759 2.428758 3.609004 10.435195 1.547230 13 C 4.674471 3.425664 4.413688 11.834669 1.535043 14 C 3.026827 5.382264 7.027743 10.106143 2.553648 15 C 1.299010 4.885997 6.494219 8.873419 2.558510 16 C 5.522979 4.319737 4.701608 12.932760 2.577611 17 C 5.503926 3.703827 4.726805 12.231697 2.548596 18 C 1.377371 5.986157 7.752128 6.865461 4.443551 19 C 6.853845 5.242554 5.253774 14.230579 3.867796 20 C 6.839162 4.734101 5.273705 13.585918 3.844714 21 C 6.052983 2.198986 1.324395 12.269236 3.605274 22 C 2.315264 6.472333 7.943647 7.773268 4.817532 23 C 7.398609 5.390088 5.498711 14.504633 4.332846 24 C 2.454264 6.701091 8.597081 5.395494 5.554078 25 C 6.392430 1.323715 1.353452 11.720710 4.126319 26 C 3.743564 7.881759 9.666544 4.832308 6.842506 27 C 2.832161 6.505614 8.580628 4.834812 5.616472 28 C 4.878663 8.740563 10.590897 3.509977 7.942548 29 C 4.217258 7.517627 9.606009 3.512751 6.909700 30 C 5.073314 8.582270 10.567744 2.592054 7.976945 31 C 6.468056 9.713838 11.703560 1.163334 9.294736 32 H 3.329329 4.967653 6.102490 10.941204 2.143613 33 H 2.961897 2.733644 4.161018 9.459802 2.160630 34 H 4.067918 3.303637 3.920240 11.119888 2.194495 35 H 2.799615 5.290127 7.174550 9.325978 2.832924 36 H 4.064947 5.509859 6.984789 11.072840 2.768361 37 H 3.258849 6.386132 7.986989 10.146554 3.502284 38 H 3.789828 1.916294 4.049468 9.729101 1.934326 39 H 5.279181 3.544795 4.954044 11.533205 2.710196 40 H 7.584418 6.080912 5.813637 15.068114 4.730479 41 H 7.581590 5.306959 5.856055 13.997340 4.714139 42 H 6.407440 3.228305 2.152960 12.877321 4.015786 43 H 3.359239 7.331312 8.684658 7.743483 5.836518 44 H 7.093771 2.103266 2.150356 11.877980 4.959983 45 H 4.106289 8.293191 9.921875 5.633003 7.133529 46 H 2.452991 5.762333 7.920305 5.654217 4.835677 47 H 5.844700 9.690023 11.464069 3.491907 8.921249 48 H 4.846655 7.655052 9.803090 3.496963 7.236711 11 12 13 14 15 11 C 0.000000 12 C 2.546489 0.000000 13 C 2.526838 2.530180 0.000000 14 C 1.531192 3.905935 3.071688 0.000000 15 C 1.505892 2.909572 3.875850 2.488107 0.000000 16 C 3.157196 3.106095 1.396022 3.816470 4.489657 17 C 3.574629 3.637973 1.396975 3.635868 4.922867 18 C 3.675775 4.454207 5.913979 4.280053 2.220770 19 C 4.438359 4.408159 2.451880 4.836398 5.828281 20 C 4.748903 4.804578 2.442679 4.689009 6.175696 21 C 4.909269 2.534158 3.631699 6.127751 5.438160 22 C 3.914549 4.587170 6.197839 4.756818 2.438989 23 C 5.073680 5.089365 2.797911 5.180162 6.531634 24 C 4.941983 5.576392 7.051836 5.333929 3.584667 25 C 5.643421 3.478833 4.237983 6.572800 6.146188 26 C 6.171243 6.715916 8.347325 6.606311 4.730511 27 C 5.224837 5.826907 7.067491 5.384560 4.124003 28 C 7.363696 7.844267 9.452177 7.683115 5.978515 29 C 6.587438 7.095212 8.338385 6.656716 5.509550 30 C 7.547937 8.015197 9.453764 7.710169 6.309568 31 C 8.922515 9.337292 10.753292 9.016619 7.720113 32 H 1.094220 2.816676 2.634012 2.149806 2.107446 33 H 2.795640 1.092981 3.466776 4.148596 2.576383 34 H 2.768531 1.089866 2.829165 4.237607 3.131897 35 H 2.167119 4.188982 3.543777 1.090944 2.747772 36 H 2.172321 4.240405 2.697966 1.093004 3.443128 37 H 2.164332 4.703207 4.012778 1.093134 2.718998 38 H 3.222836 2.409731 2.733511 3.785988 3.751591 39 H 3.766752 3.869820 2.130892 3.654342 4.952168 40 H 5.147297 5.093670 3.427742 5.609763 6.467032 41 H 5.633609 5.710996 3.427676 5.398325 7.034200 42 H 5.103094 2.874239 3.940768 6.407861 5.625752 43 H 4.948726 5.464653 7.199293 5.797254 3.498989 44 H 6.489686 4.461866 5.035788 7.286815 6.981468 45 H 6.356633 6.892545 8.614350 6.910181 4.860289 46 H 4.573917 5.226423 6.222405 4.628791 3.717654 47 H 8.302380 8.746974 10.435882 8.656344 6.874680 48 H 7.051312 7.526108 8.587884 6.988213 6.140484 16 17 18 19 20 16 C 0.000000 17 C 2.371954 0.000000 18 C 6.646103 6.825969 0.000000 19 C 1.385350 2.783677 8.005367 0.000000 20 C 2.759404 1.391843 8.160613 2.425595 0.000000 21 C 3.780751 4.304983 6.825714 4.542183 4.993600 22 C 6.662064 7.302115 1.373767 8.014778 8.567883 23 C 2.368756 2.386260 8.654408 1.387112 1.386223 24 C 7.921977 7.807962 1.470180 9.273173 9.176388 25 C 4.912536 4.339245 7.248236 5.585465 5.074173 26 C 9.134799 9.166705 2.510819 10.500139 10.531706 27 C 8.123929 7.590882 2.482393 9.425603 8.962241 28 C 10.331625 10.162494 3.780217 11.689483 11.540439 29 C 9.445856 8.760520 3.762351 10.730423 10.121446 30 C 10.476991 9.986354 4.273427 11.800043 11.360174 31 C 11.822812 11.204500 5.702129 13.131436 12.568620 32 H 2.736604 3.857941 4.307574 3.968291 4.825075 33 H 4.140417 4.491941 3.628565 5.472292 5.748787 34 H 2.894107 4.121968 4.795159 4.170200 5.116688 35 H 4.552030 3.847755 4.096892 5.570814 4.996418 36 H 3.350544 3.010805 5.347055 4.132774 3.850549 37 H 4.529474 4.637765 4.296279 5.491750 5.581199 38 H 4.023636 2.900329 4.937846 5.078472 4.221244 39 H 3.352740 1.084103 6.620414 3.867720 2.148395 40 H 2.152992 3.867048 8.655275 1.083427 3.411794 41 H 3.843458 2.165818 8.929951 3.401577 1.084132 42 H 3.713242 4.798830 7.101349 4.402803 5.366635 43 H 7.580426 8.341296 2.220284 8.922306 9.593748 44 H 5.799044 4.889667 7.950829 6.368730 5.531220 45 H 9.257251 9.557473 2.744461 10.625047 10.896652 46 H 7.362273 6.631805 2.670431 8.619040 7.991632 47 H 11.262470 11.192292 4.655551 12.629087 12.568962 48 H 9.785764 8.843166 4.629859 11.015699 10.170951 21 22 23 24 25 21 C 0.000000 22 C 6.879472 0.000000 23 C 5.074943 8.854595 0.000000 24 C 7.816046 2.538457 9.809887 0.000000 25 C 2.090978 7.665304 5.631845 7.938223 0.000000 26 C 8.871209 3.027249 11.111924 1.403584 9.068459 27 C 7.965778 3.775917 9.771051 1.403081 7.730945 28 C 9.905609 4.410378 12.217676 2.425705 9.889456 29 C 9.100665 4.957979 11.006517 2.426480 8.673970 30 C 10.014444 5.218373 12.175567 2.803444 9.714326 31 C 11.238930 6.623388 13.446570 4.232167 10.788753 32 H 4.950923 4.211928 4.842889 5.688208 6.038409 33 H 3.199666 3.826612 6.132059 4.655363 3.871546 34 H 2.647364 4.615088 5.108514 6.058427 4.137991 35 H 6.407702 4.869683 5.729680 4.900909 6.523676 36 H 6.152736 5.780849 4.318477 6.398482 6.580256 37 H 7.009145 4.632271 5.934463 5.357147 7.591315 38 H 3.674981 5.673062 5.125183 5.630157 3.136555 39 H 4.683121 7.287355 3.373001 7.433362 4.272502 40 H 5.057495 8.513932 2.162685 9.986858 6.337432 41 H 5.774679 9.440860 2.145443 9.849611 5.536264 42 H 1.081171 6.948560 5.171583 8.206807 3.150552 43 H 7.615306 1.080675 9.825643 2.948117 8.471070 44 H 3.136712 8.483000 6.222654 8.499557 1.081495 45 H 9.034274 2.730986 11.354889 2.165120 9.459129 46 H 7.351468 4.041098 8.866443 2.147288 7.007501 47 H 10.764426 5.070100 13.207776 3.408705 10.809654 48 H 9.418171 5.899632 11.159931 3.409769 8.762887 26 27 28 29 30 26 C 0.000000 27 C 2.414843 0.000000 28 C 1.384984 2.789144 0.000000 29 C 2.790059 1.385917 2.427654 0.000000 30 C 2.412537 2.411882 1.403198 1.402052 0.000000 31 C 3.718360 3.718610 2.453027 2.452859 1.428723 32 H 6.806987 6.144057 8.075703 7.523318 8.394382 33 H 5.741392 4.959930 6.842858 6.199636 7.045357 34 H 7.090441 6.513484 8.309370 7.821507 8.637730 35 H 6.234355 4.696961 7.176658 5.883619 7.031200 36 H 7.688416 6.373278 8.749621 7.614129 8.722361 37 H 6.509781 5.558759 7.609588 6.809892 7.745526 38 H 6.958741 5.281698 7.814278 6.359414 7.557907 39 H 8.821864 7.036897 9.709867 8.114155 9.399834 40 H 11.154744 10.247924 12.392977 11.580110 12.593540 41 H 11.230222 9.505176 12.166278 10.586685 11.878408 42 H 9.192706 8.518415 10.307279 9.708881 10.547343 43 H 2.920455 4.321157 4.255642 5.321392 5.298853 44 H 9.629151 8.141204 10.338090 8.962130 10.036203 45 H 1.084932 3.404732 2.130618 3.874882 3.389065 46 H 3.393674 1.084136 3.873212 2.147117 3.398007 47 H 2.146744 3.873889 1.084755 3.410369 2.159707 48 H 3.874933 2.148326 3.410526 1.084882 2.158548 31 32 33 34 35 31 C 0.000000 32 H 9.794847 0.000000 33 H 8.362772 3.253537 0.000000 34 H 9.998775 2.608639 1.778999 0.000000 35 H 8.273409 3.059334 4.262851 4.748510 0.000000 36 H 10.002293 2.497133 4.716042 4.528970 1.776093 37 H 9.055251 2.474341 4.853759 4.878887 1.774172 38 H 8.725397 4.034664 2.599728 3.460395 3.490278 39 H 10.549240 4.318576 4.528974 4.580573 3.547260 40 H 13.951672 4.492691 6.150330 4.651864 6.439815 41 H 13.024046 5.805064 6.601543 6.115986 5.558690 42 H 11.817892 4.916180 3.582636 2.547881 6.844413 43 H 6.633166 5.144621 4.666437 5.396086 5.926372 44 H 11.013317 6.969161 4.766395 5.190195 7.117811 45 H 4.581656 6.837316 5.936741 7.105487 6.698364 46 H 4.597052 5.579373 4.478821 6.010847 3.841281 47 H 2.676044 8.952210 7.727546 9.146498 8.195527 48 H 2.675910 8.053552 6.694493 8.347575 6.100949 36 37 38 39 40 36 H 0.000000 37 H 1.772261 0.000000 38 H 3.988945 4.820939 0.000000 39 H 3.171307 4.712541 2.412039 0.000000 40 H 4.934146 6.134486 6.057242 4.951056 0.000000 41 H 4.522731 6.289881 4.769046 2.498816 4.300453 42 H 6.420207 7.187567 4.506732 5.353224 4.699810 43 H 6.816144 5.593110 6.667644 8.347897 9.353372 44 H 7.263758 8.336540 3.660741 4.656874 7.155954 45 H 7.996881 6.720475 7.480211 9.324678 11.190560 46 H 5.545331 4.949787 4.376045 6.021156 9.494110 47 H 9.734164 8.522126 8.842638 10.766467 13.294435 48 H 7.861680 7.224232 6.449778 8.090665 11.923427 41 42 43 44 45 41 H 0.000000 42 H 6.237485 0.000000 43 H 10.485904 7.611576 0.000000 44 H 5.803977 4.167690 9.290958 0.000000 45 H 11.666759 9.232956 2.259069 10.102827 0.000000 46 H 8.487758 7.969219 4.793080 7.392183 4.297837 47 H 13.216657 11.118246 4.704220 11.265707 2.452884 48 H 10.531942 10.116129 6.343021 8.931382 4.959732 46 47 48 46 H 0.000000 47 H 4.957964 0.000000 48 H 2.479621 4.306349 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741418 0.0624612 0.0594874 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.9366242833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000041 -0.000159 0.000140 Rot= 1.000000 -0.000039 0.000013 0.000022 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2141 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2441 768. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1794.20893423 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040231 -0.000050360 0.000107522 2 9 -0.000002866 0.000017927 0.000029899 3 9 0.000060954 0.000006553 0.000007492 4 8 -0.000016673 -0.000095355 0.000018905 5 7 0.000026884 -0.000098049 -0.000085934 6 7 -0.000057603 -0.000001634 -0.000031886 7 7 -0.000050384 -0.000025093 0.000031280 8 7 -0.000088691 0.000027029 0.000031681 9 7 0.000012550 0.000023980 -0.000147698 10 6 0.000042443 0.000099970 -0.000116384 11 6 0.000006432 -0.000071632 0.000071789 12 6 0.000019457 0.000021726 0.000072236 13 6 0.000005796 -0.000050171 0.000110063 14 6 0.000003603 0.000008358 -0.000008164 15 6 0.000011571 0.000034323 -0.000113431 16 6 -0.000025546 0.000021877 -0.000088704 17 6 -0.000060557 -0.000001863 -0.000060144 18 6 0.000046003 -0.000022002 0.000034322 19 6 0.000057011 -0.000007113 0.000049457 20 6 0.000073952 0.000028729 -0.000006395 21 6 -0.000002733 0.000105592 0.000009218 22 6 -0.000036430 0.000014879 -0.000040595 23 6 -0.000118489 -0.000009723 -0.000012449 24 6 -0.000018140 0.000000881 0.000014986 25 6 0.000050812 0.000006750 0.000059193 26 6 0.000001950 -0.000009262 0.000043809 27 6 0.000017627 0.000016941 -0.000080513 28 6 0.000084260 -0.000007249 0.000039910 29 6 -0.000050518 -0.000003185 -0.000022930 30 6 -0.000053850 0.000020527 -0.000158363 31 6 0.000004123 -0.000041777 0.000303157 32 1 0.000015690 0.000032407 -0.000032257 33 1 -0.000004848 -0.000008629 0.000015246 34 1 -0.000010143 -0.000000051 -0.000013515 35 1 0.000006053 0.000000258 -0.000015966 36 1 0.000008193 0.000008500 0.000006751 37 1 -0.000008516 0.000011740 0.000003033 38 1 0.000019289 0.000025116 0.000006842 39 1 -0.000006357 -0.000004154 0.000000129 40 1 -0.000009424 -0.000002375 0.000000878 41 1 -0.000011581 0.000003026 -0.000008920 42 1 0.000012121 -0.000021319 -0.000024160 43 1 -0.000002849 -0.000010020 0.000002557 44 1 -0.000000219 -0.000010113 0.000011530 45 1 0.000011415 0.000016446 -0.000022829 46 1 0.000011121 0.000001386 0.000010628 47 1 -0.000006362 -0.000004797 0.000000008 48 1 -0.000006762 0.000001002 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303157 RMS 0.000051234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275162 RMS 0.000030290 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= -6.69D-07 DEPred=-1.11D-06 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 4.2426D-01 5.8219D-02 Trust test= 6.05D-01 RLast= 1.94D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00337 0.00380 0.00675 0.00732 Eigenvalues --- 0.00962 0.01141 0.01272 0.01482 0.01610 Eigenvalues --- 0.01685 0.01694 0.01784 0.01809 0.01974 Eigenvalues --- 0.02062 0.02065 0.02128 0.02135 0.02157 Eigenvalues --- 0.02171 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02234 0.02260 0.02262 Eigenvalues --- 0.02273 0.02382 0.02468 0.02502 0.02536 Eigenvalues --- 0.02835 0.02973 0.03815 0.04767 0.04806 Eigenvalues --- 0.04930 0.05450 0.05599 0.05679 0.05831 Eigenvalues --- 0.06138 0.06611 0.07746 0.09340 0.12805 Eigenvalues --- 0.14658 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16013 0.16060 0.16090 0.16190 0.17062 Eigenvalues --- 0.17189 0.18622 0.18915 0.21947 0.22312 Eigenvalues --- 0.22592 0.23088 0.23343 0.23650 0.24123 Eigenvalues --- 0.24267 0.24561 0.24699 0.24945 0.24991 Eigenvalues --- 0.25000 0.25077 0.25104 0.25384 0.25822 Eigenvalues --- 0.26913 0.27522 0.28898 0.29286 0.29999 Eigenvalues --- 0.31591 0.31758 0.33086 0.33218 0.34419 Eigenvalues --- 0.34446 0.34504 0.34572 0.34788 0.35060 Eigenvalues --- 0.35370 0.35393 0.35404 0.35472 0.35485 Eigenvalues --- 0.35547 0.35615 0.35753 0.35850 0.35971 Eigenvalues --- 0.36238 0.39782 0.41201 0.41592 0.42282 Eigenvalues --- 0.42854 0.43079 0.44830 0.45613 0.46086 Eigenvalues --- 0.46613 0.46791 0.47302 0.47498 0.47672 Eigenvalues --- 0.47783 0.48045 0.48481 0.49916 0.52167 Eigenvalues --- 0.52691 0.53498 0.55477 0.56776 0.60349 Eigenvalues --- 0.62727 0.64995 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.85056398D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72742 0.96968 -0.34030 -0.26932 -0.09933 RFO-DIIS coefs: 0.04843 -0.02597 -0.01062 Iteration 1 RMS(Cart)= 0.00251523 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30667 0.00009 -0.00043 0.00039 -0.00004 3.30663 R2 3.23572 -0.00002 0.00010 -0.00006 0.00004 3.23576 R3 2.55522 0.00002 -0.00008 0.00008 0.00000 2.55522 R4 2.53422 -0.00006 0.00011 -0.00015 -0.00004 2.53418 R5 2.65696 -0.00004 0.00024 -0.00023 0.00001 2.65696 R6 1.84694 0.00002 0.00009 -0.00004 0.00005 1.84699 R7 2.55398 -0.00007 0.00020 -0.00023 -0.00003 2.55395 R8 2.73976 0.00002 0.00027 -0.00022 0.00006 2.73981 R9 2.53606 0.00007 -0.00021 0.00025 0.00003 2.53609 R10 2.45477 -0.00001 0.00003 -0.00003 -0.00000 2.45477 R11 2.60285 0.00005 -0.00015 0.00014 -0.00001 2.60284 R12 2.50146 0.00002 0.00000 -0.00000 -0.00000 2.50146 R13 2.50274 -0.00001 0.00015 -0.00019 -0.00004 2.50270 R14 2.55765 0.00002 -0.00017 0.00014 -0.00003 2.55763 R15 2.19838 0.00008 -0.00007 0.00007 -0.00000 2.19838 R16 2.95175 0.00004 -0.00014 0.00024 0.00010 2.95184 R17 2.92384 0.00005 -0.00005 0.00008 0.00002 2.92386 R18 2.90081 0.00003 -0.00038 0.00046 0.00008 2.90089 R19 2.89353 -0.00001 -0.00012 0.00014 0.00002 2.89355 R20 2.84572 -0.00001 0.00007 -0.00004 0.00002 2.84575 R21 2.06778 -0.00004 0.00013 -0.00016 -0.00003 2.06775 R22 2.06543 -0.00000 -0.00000 0.00001 0.00001 2.06545 R23 2.05955 -0.00001 0.00015 -0.00016 -0.00000 2.05955 R24 2.63810 -0.00003 -0.00000 0.00006 0.00005 2.63815 R25 2.63990 0.00007 -0.00025 0.00024 -0.00001 2.63989 R26 2.06158 0.00001 -0.00008 0.00007 -0.00001 2.06157 R27 2.06548 -0.00001 0.00009 -0.00010 -0.00001 2.06546 R28 2.06572 -0.00001 0.00004 -0.00006 -0.00001 2.06571 R29 2.61793 -0.00003 0.00004 -0.00009 -0.00005 2.61789 R30 2.63020 -0.00003 0.00011 -0.00010 0.00002 2.63022 R31 2.04866 -0.00001 0.00002 -0.00002 0.00000 2.04866 R32 2.59604 -0.00001 0.00005 -0.00005 0.00000 2.59605 R33 2.77824 0.00001 -0.00003 0.00008 0.00005 2.77829 R34 2.62126 0.00003 -0.00005 0.00010 0.00005 2.62131 R35 2.04738 0.00001 -0.00003 0.00004 0.00001 2.04739 R36 2.61958 0.00004 -0.00011 0.00008 -0.00002 2.61956 R37 2.04871 0.00001 -0.00006 0.00007 0.00001 2.04872 R38 2.04312 -0.00002 0.00008 -0.00008 -0.00000 2.04311 R39 2.04218 0.00000 -0.00004 0.00004 0.00000 2.04218 R40 2.65239 0.00004 -0.00010 0.00012 0.00002 2.65241 R41 2.65144 0.00006 -0.00024 0.00031 0.00006 2.65150 R42 2.04373 -0.00001 0.00007 -0.00007 -0.00001 2.04372 R43 2.61724 0.00000 0.00001 -0.00005 -0.00004 2.61720 R44 2.05022 -0.00003 0.00008 -0.00007 0.00000 2.05023 R45 2.61900 -0.00003 0.00012 -0.00015 -0.00003 2.61897 R46 2.04872 -0.00002 0.00006 -0.00009 -0.00002 2.04870 R47 2.65166 0.00003 -0.00015 0.00019 0.00004 2.65170 R48 2.04989 -0.00000 0.00001 0.00001 0.00001 2.04990 R49 2.64950 0.00004 -0.00012 0.00012 0.00001 2.64950 R50 2.05013 -0.00000 -0.00001 0.00003 0.00002 2.05015 R51 2.69990 -0.00005 0.00017 -0.00020 -0.00003 2.69987 A1 1.56328 -0.00002 0.00011 -0.00011 0.00000 1.56328 A2 1.86979 0.00002 0.00016 -0.00037 -0.00022 1.86958 A3 2.09761 0.00008 0.00036 -0.00018 0.00017 2.09778 A4 1.91027 -0.00004 -0.00028 0.00027 -0.00001 1.91027 A5 2.27485 -0.00004 -0.00006 -0.00007 -0.00013 2.27473 A6 1.95680 -0.00001 0.00006 -0.00004 0.00002 1.95682 A7 1.79355 0.00001 0.00056 -0.00057 -0.00001 1.79354 A8 1.79193 -0.00007 0.00053 -0.00053 -0.00000 1.79193 A9 1.87352 -0.00005 0.00006 -0.00020 -0.00015 1.87338 A10 1.90443 0.00007 0.00009 -0.00010 -0.00001 1.90441 A11 1.93149 0.00001 0.00006 0.00006 0.00012 1.93161 A12 1.91935 -0.00002 0.00049 -0.00043 0.00006 1.91941 A13 1.90847 0.00003 -0.00036 0.00032 -0.00003 1.90844 A14 1.92589 -0.00004 -0.00033 0.00034 0.00001 1.92590 A15 1.94236 -0.00001 -0.00029 0.00023 -0.00006 1.94230 A16 1.97228 0.00002 0.00028 -0.00027 0.00001 1.97229 A17 1.85483 -0.00001 0.00026 -0.00024 0.00002 1.85485 A18 1.92013 -0.00002 0.00021 -0.00017 0.00004 1.92016 A19 1.89889 0.00001 -0.00028 0.00031 0.00003 1.89892 A20 1.87156 0.00001 -0.00020 0.00016 -0.00004 1.87152 A21 1.94716 0.00008 0.00026 -0.00015 0.00011 1.94727 A22 1.89189 -0.00000 0.00010 0.00002 0.00012 1.89201 A23 1.87720 -0.00005 -0.00013 -0.00007 -0.00020 1.87700 A24 1.89574 -0.00001 -0.00008 0.00013 0.00004 1.89579 A25 1.94542 -0.00003 -0.00015 0.00006 -0.00009 1.94533 A26 1.90542 0.00001 0.00000 0.00001 0.00001 1.90544 A27 2.14803 0.00002 -0.00046 0.00042 -0.00005 2.14798 A28 2.10602 0.00000 0.00025 -0.00021 0.00005 2.10607 A29 2.02913 -0.00002 0.00021 -0.00021 0.00000 2.02913 A30 1.92594 0.00002 -0.00019 0.00019 -0.00000 1.92593 A31 1.93100 -0.00001 -0.00004 -0.00000 -0.00004 1.93096 A32 1.91983 -0.00002 0.00012 -0.00013 -0.00001 1.91982 A33 1.89943 -0.00000 -0.00000 0.00001 0.00001 1.89943 A34 1.89624 0.00000 0.00005 -0.00001 0.00004 1.89628 A35 1.89063 0.00001 0.00007 -0.00006 0.00001 1.89064 A36 1.98168 0.00001 -0.00002 0.00002 -0.00000 1.98167 A37 2.10847 0.00001 0.00001 0.00005 0.00006 2.10852 A38 2.19265 -0.00001 0.00001 -0.00006 -0.00005 2.19260 A39 2.08306 -0.00001 -0.00014 0.00016 0.00002 2.08308 A40 2.04192 -0.00002 0.00030 -0.00030 -0.00000 2.04191 A41 2.15821 0.00003 -0.00015 0.00014 -0.00002 2.15819 A42 2.13452 0.00001 -0.00010 0.00011 0.00001 2.13453 A43 2.05646 0.00000 0.00009 -0.00009 -0.00000 2.05645 A44 2.09217 -0.00001 0.00002 -0.00002 -0.00001 2.09217 A45 2.00035 -0.00000 0.00000 -0.00001 -0.00001 2.00034 A46 2.07733 0.00002 -0.00014 0.00017 0.00003 2.07736 A47 2.20550 -0.00001 0.00014 -0.00016 -0.00002 2.20548 A48 2.04874 0.00000 -0.00000 0.00002 0.00002 2.04876 A49 2.11041 0.00001 -0.00002 0.00005 0.00003 2.11044 A50 2.12403 -0.00001 0.00003 -0.00007 -0.00005 2.12399 A51 2.06649 0.00000 -0.00001 0.00001 -0.00001 2.06648 A52 2.12110 0.00001 -0.00005 0.00007 0.00001 2.12112 A53 2.09559 -0.00001 0.00007 -0.00008 -0.00001 2.09559 A54 1.92705 0.00006 -0.00013 0.00013 0.00000 1.92705 A55 2.14443 -0.00005 0.00014 -0.00015 -0.00001 2.14442 A56 2.21169 -0.00001 -0.00001 0.00002 0.00001 2.21169 A57 1.92265 0.00004 -0.00016 0.00015 -0.00001 1.92264 A58 2.10645 -0.00003 0.00008 -0.00007 0.00001 2.10646 A59 2.25407 -0.00001 0.00008 -0.00007 0.00001 2.25408 A60 2.06893 0.00002 -0.00009 0.00008 -0.00002 2.06891 A61 2.08498 0.00000 0.00002 -0.00000 0.00002 2.08500 A62 2.12927 -0.00002 0.00007 -0.00007 -0.00000 2.12927 A63 2.12523 -0.00002 0.00023 -0.00026 -0.00003 2.12521 A64 2.08586 0.00001 -0.00012 0.00013 0.00001 2.08587 A65 2.07209 0.00001 -0.00012 0.00013 0.00001 2.07211 A66 2.00194 0.00004 -0.00068 0.00070 0.00002 2.00196 A67 2.12298 -0.00003 0.00038 -0.00043 -0.00004 2.12294 A68 2.15826 -0.00002 0.00029 -0.00027 0.00002 2.15828 A69 2.10987 -0.00000 0.00007 -0.00007 -0.00000 2.10987 A70 2.10117 0.00001 -0.00005 0.00009 0.00005 2.10122 A71 2.07212 -0.00001 -0.00002 -0.00002 -0.00004 2.07208 A72 2.11046 -0.00001 -0.00001 -0.00001 -0.00002 2.11044 A73 2.07392 -0.00000 -0.00006 0.00005 -0.00001 2.07390 A74 2.09881 0.00001 0.00007 -0.00004 0.00003 2.09884 A75 2.09136 -0.00003 0.00014 -0.00015 -0.00001 2.09135 A76 2.09873 0.00001 0.00005 -0.00005 0.00000 2.09873 A77 2.09309 0.00002 -0.00019 0.00020 0.00000 2.09309 A78 2.09069 -0.00002 0.00019 -0.00019 0.00000 2.09070 A79 2.09978 0.00000 -0.00003 0.00002 -0.00002 2.09977 A80 2.09271 0.00001 -0.00016 0.00017 0.00002 2.09272 A81 2.09188 0.00004 -0.00028 0.00029 0.00001 2.09190 A82 2.09507 -0.00008 0.00013 -0.00019 -0.00007 2.09500 A83 2.09623 0.00004 0.00015 -0.00010 0.00005 2.09628 A84 3.13834 0.00028 0.00172 0.00195 0.00366 3.14200 A85 3.14053 0.00005 0.00055 -0.00005 0.00050 3.14103 D1 0.00641 0.00001 0.00044 -0.00036 0.00008 0.00649 D2 3.11976 0.00001 0.00048 -0.00038 0.00011 3.11986 D3 -0.00405 -0.00001 -0.00010 0.00000 -0.00010 -0.00414 D4 3.13217 -0.00000 0.00004 0.00021 0.00026 3.13243 D5 -2.80371 0.00002 -0.00274 0.00119 -0.00155 -2.80525 D6 -0.72433 0.00001 -0.00207 0.00051 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-3.07485 D43 1.12339 -0.00002 0.00057 -0.00017 0.00040 1.12379 D44 -0.97661 -0.00000 0.00072 -0.00030 0.00041 -0.97619 D45 -0.96870 0.00002 0.00047 0.00018 0.00065 -0.96805 D46 -3.05300 -0.00002 0.00024 0.00017 0.00040 -3.05260 D47 1.13019 -0.00000 0.00038 0.00003 0.00042 1.13060 D48 -3.10001 -0.00001 0.00065 0.00031 0.00096 -3.09905 D49 0.04694 -0.00001 0.00089 0.00000 0.00089 0.04783 D50 1.12293 0.00003 0.00076 0.00033 0.00109 1.12402 D51 -2.01331 0.00002 0.00100 0.00002 0.00102 -2.01229 D52 -0.99036 0.00006 0.00059 0.00044 0.00103 -0.98933 D53 2.15659 0.00005 0.00083 0.00013 0.00096 2.15755 D54 1.12723 0.00001 0.00029 0.00008 0.00038 1.12761 D55 -0.97586 0.00000 0.00044 -0.00005 0.00039 -0.97547 D56 -3.06403 0.00001 0.00031 0.00011 0.00041 -3.06361 D57 -1.07253 0.00000 -0.00002 0.00040 0.00038 -1.07215 D58 3.10756 -0.00000 0.00014 0.00026 0.00039 3.10795 D59 1.01939 0.00001 -0.00000 0.00042 0.00042 1.01981 D60 -3.11801 -0.00001 0.00027 0.00012 0.00039 -3.11762 D61 1.06208 -0.00001 0.00043 -0.00002 0.00040 1.06249 D62 -1.02608 -0.00000 0.00029 0.00014 0.00043 -1.02566 D63 1.93199 0.00001 -0.00092 0.00010 -0.00082 1.93118 D64 -1.24146 0.00001 -0.00087 0.00009 -0.00078 -1.24224 D65 -2.16847 -0.00000 -0.00093 0.00007 -0.00086 -2.16933 D66 0.94126 -0.00001 -0.00089 0.00006 -0.00082 0.94044 D67 -0.10605 0.00001 -0.00127 0.00044 -0.00082 -0.10687 D68 3.00368 -0.00000 -0.00122 0.00043 -0.00079 3.00289 D69 -0.00090 0.00001 0.00008 -0.00008 -0.00001 -0.00090 D70 -3.14148 -0.00000 -0.00001 -0.00005 -0.00006 -3.14154 D71 3.13556 0.00002 -0.00015 0.00021 0.00006 3.13562 D72 -0.00502 0.00001 -0.00025 0.00025 0.00001 -0.00502 D73 3.14084 0.00000 -0.00010 0.00015 0.00005 3.14089 D74 0.00768 0.00001 0.00007 0.00001 0.00008 0.00776 D75 0.00425 -0.00000 0.00013 -0.00014 -0.00001 0.00423 D76 -3.12892 -0.00000 0.00030 -0.00028 0.00002 -3.12890 D77 -3.13841 -0.00002 0.00009 -0.00014 -0.00005 -3.13847 D78 0.00313 -0.00001 0.00001 -0.00006 -0.00006 0.00307 D79 0.00220 -0.00000 0.00018 -0.00018 -0.00000 0.00219 D80 -3.13945 0.00000 0.00010 -0.00010 -0.00001 -3.13945 D81 -0.00077 0.00000 0.00005 -0.00004 0.00002 -0.00076 D82 -3.14103 0.00000 -0.00006 0.00007 0.00001 -3.14101 D83 3.13222 -0.00000 -0.00013 0.00011 -0.00001 3.13221 D84 -0.00803 -0.00000 -0.00024 0.00022 -0.00002 -0.00805 D85 0.00121 0.00001 -0.00024 0.00034 0.00010 0.00131 D86 -3.13443 -0.00000 -0.00040 0.00011 -0.00030 -3.13472 D87 3.13857 0.00001 0.00027 -0.00007 0.00020 3.13876 D88 0.00293 -0.00001 0.00011 -0.00031 -0.00020 0.00274 D89 -3.04285 -0.00002 -0.00149 -0.00087 -0.00236 -3.04522 D90 0.09932 -0.00002 -0.00138 -0.00096 -0.00234 0.09698 D91 0.10314 -0.00001 -0.00203 -0.00044 -0.00246 0.10067 D92 -3.03787 -0.00002 -0.00192 -0.00053 -0.00245 -3.04032 D93 -3.14138 -0.00000 0.00016 -0.00016 -0.00001 -3.14138 D94 0.00165 -0.00000 0.00002 -0.00001 0.00001 0.00165 D95 0.00027 -0.00001 0.00024 -0.00024 -0.00000 0.00026 D96 -3.13989 -0.00001 0.00010 -0.00009 0.00001 -3.13988 D97 3.14071 0.00000 -0.00027 0.00026 -0.00000 3.14071 D98 -0.00233 0.00000 -0.00013 0.00012 -0.00001 -0.00234 D99 -0.00220 0.00000 -0.00016 0.00016 0.00000 -0.00220 D100 3.13795 -0.00000 -0.00002 0.00001 -0.00001 3.13794 D101 -3.13630 -0.00000 0.00003 -0.00014 -0.00011 -3.13640 D102 0.01271 -0.00001 -0.00002 -0.00024 -0.00026 0.01245 D103 0.00472 -0.00000 -0.00008 -0.00005 -0.00012 0.00460 D104 -3.12946 -0.00000 -0.00013 -0.00014 -0.00028 -3.12974 D105 3.13735 0.00000 -0.00007 0.00014 0.00007 3.13742 D106 -0.00224 0.00000 -0.00005 0.00010 0.00005 -0.00219 D107 -0.00368 0.00000 0.00004 0.00005 0.00009 -0.00359 D108 3.13991 0.00000 0.00006 0.00001 0.00007 3.13998 D109 -0.00254 0.00000 0.00007 0.00002 0.00009 -0.00245 D110 -3.14053 -0.00000 -0.00001 -0.00001 -0.00002 -3.14055 D111 3.13176 0.00000 0.00012 0.00012 0.00024 3.13200 D112 -0.00623 0.00000 0.00005 0.00009 0.00013 -0.00610 D113 0.00048 -0.00000 0.00000 -0.00002 -0.00002 0.00046 D114 -3.13976 -0.00000 -0.00001 -0.00001 -0.00002 -3.13979 D115 3.14005 -0.00000 -0.00002 0.00002 -0.00000 3.14004 D116 -0.00020 0.00000 -0.00003 0.00003 -0.00001 -0.00020 D117 -0.00074 -0.00000 -0.00002 0.00000 -0.00002 -0.00077 D118 -3.14093 -0.00000 -0.00008 -0.00001 -0.00009 -3.14102 D119 3.13726 0.00000 0.00006 0.00003 0.00009 3.13735 D120 -0.00293 -0.00000 0.00000 0.00002 0.00002 -0.00291 D121 0.00177 0.00000 -0.00001 -0.00000 -0.00002 0.00175 D122 -3.14123 0.00000 0.00004 0.00001 0.00005 -3.14118 D123 -3.14117 0.00000 0.00000 -0.00001 -0.00001 -3.14118 D124 -0.00098 0.00000 0.00005 0.00000 0.00006 -0.00093 Item Value Threshold Converged? Maximum Force 0.000275 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.013700 0.000006 NO RMS Displacement 0.002515 0.000004 NO Predicted change in Energy=-1.106326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751054 -1.706383 2.573511 2 9 0 -3.568799 -1.127979 1.739840 3 9 0 -7.010649 -1.118478 -1.429708 4 8 0 -0.871500 0.275480 -1.263064 5 7 0 -2.125017 2.044290 0.711813 6 7 0 1.549000 -1.020493 0.237324 7 7 0 -1.817506 2.736418 -0.407530 8 7 0 -3.477577 3.766312 0.717181 9 7 0 8.650546 0.954810 -1.666439 10 6 0 -1.559888 -0.214421 -0.139245 11 6 0 -0.887596 -1.564832 0.266229 12 6 0 -1.434346 0.806491 1.016582 13 6 0 -3.037311 -0.462328 -0.474280 14 6 0 -0.806486 -2.524780 -0.923940 15 6 0 0.477372 -1.383004 0.875777 16 6 0 -3.968563 -0.902822 0.467894 17 6 0 -3.518304 -0.257362 -1.769719 18 6 0 2.651390 -0.969459 1.061502 19 6 0 -5.304165 -1.130427 0.178946 20 6 0 -4.850403 -0.472285 -2.111144 21 6 0 -3.115725 2.669982 1.366094 22 6 0 2.404271 -1.310036 2.369240 23 6 0 -5.722285 -0.905661 -1.124437 24 6 0 3.946978 -0.565975 0.495672 25 6 0 -2.659128 3.757055 -0.360709 26 6 0 5.127993 -0.603432 1.253218 27 6 0 4.013769 -0.129778 -0.836244 28 6 0 6.337876 -0.213317 0.703571 29 6 0 5.218762 0.261992 -1.397698 30 6 0 6.390612 0.223440 -0.628905 31 6 0 7.636436 0.626238 -1.200644 32 1 0 -1.528912 -2.008321 1.033896 33 1 0 -0.375783 1.030877 1.170582 34 1 0 -1.855520 0.414580 1.942230 35 1 0 -0.152173 -2.117381 -1.695980 36 1 0 -1.797855 -2.690738 -1.353227 37 1 0 -0.406469 -3.489081 -0.599847 38 1 0 -1.069010 1.230517 -1.327662 39 1 0 -2.813974 0.073240 -2.524637 40 1 0 -5.989552 -1.470660 0.945961 41 1 0 -5.210237 -0.309735 -3.120824 42 1 0 -3.529173 2.302437 2.295018 43 1 0 3.087193 -1.344352 3.206078 44 1 0 -2.673122 4.516531 -1.130531 45 1 0 5.109328 -0.946561 2.282292 46 1 0 3.102820 -0.101622 -1.423358 47 1 0 7.244507 -0.247339 1.298188 48 1 0 5.258719 0.599172 -2.428089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437419 0.000000 3 F 8.753024 4.678937 0.000000 4 O 4.613000 4.273471 6.297621 0.000000 5 N 5.079887 3.633818 6.201501 2.932599 0.000000 6 N 2.562213 5.334883 8.721020 3.128822 4.807955 7 N 5.934861 4.755185 6.547809 2.771837 1.351493 8 N 7.160843 5.000823 6.399445 4.785281 2.189705 9 N 9.352064 12.855082 15.799607 9.554766 11.088544 10 C 3.863347 2.898495 5.673923 1.406005 2.479001 11 C 2.833507 3.090506 6.369240 2.392852 3.841291 12 C 3.676212 2.970045 6.386313 2.407396 1.449847 13 C 5.018806 2.372319 4.138936 2.420181 2.919286 14 C 3.915082 4.083767 6.381624 2.821468 5.028977 15 C 1.749793 4.145256 7.839368 3.024015 4.306467 16 C 5.230116 1.352166 3.591892 3.738504 3.484770 17 C 6.260249 3.616286 3.612976 2.747033 3.660171 18 C 2.537815 6.259075 9.979144 4.400481 5.658536 19 C 6.536921 2.334071 2.345207 4.868725 4.524351 20 C 7.405762 4.111268 2.355543 4.136431 4.661542 21 C 5.963422 3.843107 6.110595 4.205076 1.342042 22 C 1.712293 6.008899 10.154281 5.141806 5.874778 23 C 7.498006 3.590405 1.341031 4.994439 5.001436 24 C 3.978929 7.638763 11.139207 5.197973 6.612815 25 C 7.077298 5.394754 6.621881 4.016370 2.090250 26 C 4.702901 8.726176 12.442267 6.564913 7.740136 27 C 4.975684 8.070190 11.084562 4.920596 6.693859 28 C 6.077705 10.002633 13.548185 7.488770 8.758848 29 C 6.293284 9.433844 12.307121 6.091766 7.845873 30 C 6.766410 10.326043 13.492065 7.289934 8.810730 31 C 8.191084 11.716698 14.752410 8.515392 10.047603 32 H 2.767639 2.331201 6.075410 3.305142 4.108860 33 H 3.275754 3.896161 7.443298 2.595957 2.072992 34 H 3.419243 2.314255 6.347880 3.355823 2.059735 35 H 4.383297 4.945413 6.935950 2.535869 5.197027 36 H 4.783844 3.891725 5.445280 3.108812 5.176091 37 H 3.819434 4.587949 7.065665 3.850718 5.940712 38 H 5.211254 4.606627 6.389934 0.977384 2.436563 39 H 6.470517 4.494269 4.497904 2.325010 3.851534 40 H 6.938318 2.570548 2.609689 5.841511 5.229180 41 H 8.361403 5.195180 2.599120 4.755879 5.454276 42 H 5.870991 3.475276 6.139781 4.881775 2.131861 43 H 2.447194 6.819011 11.113413 6.186141 6.698611 44 H 8.010591 6.395448 7.117371 4.609764 3.131554 45 H 4.433587 8.696958 12.676843 7.059267 7.984194 46 H 4.907242 7.454511 10.164462 3.995387 6.041041 47 H 6.776444 10.858093 14.539937 8.526601 9.663508 48 H 7.116926 9.913615 12.429178 6.248332 8.152724 6 7 8 9 10 6 N 0.000000 7 N 5.085624 0.000000 8 N 6.957747 2.254217 0.000000 9 N 7.613021 10.692945 12.675865 0.000000 10 C 3.233689 2.974188 4.500804 10.390014 0.000000 11 C 2.496826 4.451902 5.944111 10.052857 1.562049 12 C 3.584057 2.428894 3.609013 10.436744 1.547242 13 C 4.674631 3.424085 4.415293 11.833660 1.535084 14 C 3.026504 5.382289 7.028929 10.104172 2.553648 15 C 1.299009 4.887021 6.494785 8.872937 2.558571 16 C 5.523632 4.317115 4.701491 12.932443 2.577640 17 C 5.503468 3.702836 4.730358 12.229511 2.548663 18 C 1.377366 5.988539 7.753085 6.865446 4.443730 19 C 6.854295 5.239583 5.253967 14.229814 3.867805 20 C 6.838728 4.732499 5.277289 13.583445 3.844785 21 C 6.054204 2.198984 1.324373 12.271235 3.606447 22 C 2.315252 6.473611 7.943220 7.773813 4.817409 23 C 7.398592 5.387577 5.500691 14.502874 4.332893 24 C 2.454308 6.704539 8.598941 5.395467 5.554483 25 C 6.394603 1.323715 1.353437 11.724599 4.126742 26 C 3.743685 7.883694 9.666325 4.833310 6.842371 27 C 2.832139 6.511731 8.585623 4.833761 5.617707 28 C 4.878755 8.743325 10.591542 3.511397 7.942608 29 C 4.217253 7.524114 9.611415 3.511318 6.910917 30 C 5.073355 8.587040 10.570953 2.592041 7.977590 31 C 6.468102 9.718996 11.707237 1.163333 9.295464 32 H 3.329245 4.967247 6.102785 10.940444 2.143664 33 H 2.963761 2.734570 4.160445 9.461981 2.160676 34 H 4.069016 3.303596 3.919939 11.121679 2.194442 35 H 2.799074 5.290822 7.176315 9.323469 2.833080 36 H 4.064605 5.508970 6.985811 11.070555 2.768127 37 H 3.258626 6.386301 7.987928 10.144717 3.502275 38 H 3.790805 1.916931 4.051276 9.729365 1.934203 39 H 5.278278 3.545082 4.958683 11.530346 2.710272 40 H 7.585155 6.077615 5.812764 15.067846 4.730510 41 H 7.580872 5.305811 5.860593 13.994127 4.714228 42 H 6.408105 3.228299 2.152943 12.878462 4.017250 43 H 3.359230 7.332593 8.683876 7.744576 5.836377 44 H 7.096194 2.103239 2.150353 11.882698 4.960226 45 H 4.106495 8.293402 9.919461 5.634528 7.132904 46 H 2.452864 5.770267 7.927449 5.652645 4.837615 47 H 5.844827 9.691870 11.463422 3.494441 8.921024 48 H 4.846623 7.663121 9.810524 3.494435 7.238380 11 12 13 14 15 11 C 0.000000 12 C 2.546593 0.000000 13 C 2.526884 2.530231 0.000000 14 C 1.531202 3.906046 3.071234 0.000000 15 C 1.505904 2.910048 3.875990 2.488157 0.000000 16 C 3.157734 3.105651 1.396050 3.816632 4.490354 17 C 3.574239 3.638425 1.396971 3.634622 4.922514 18 C 3.675778 4.455250 5.914146 4.279942 2.220780 19 C 4.438740 4.407809 2.451874 4.836289 5.828854 20 C 4.748621 4.804934 2.442689 4.687799 6.175459 21 C 4.909981 2.534126 3.633799 6.128817 5.438516 22 C 3.914584 4.587412 6.197986 4.757057 2.438995 23 C 5.073724 5.089386 2.797916 5.179461 6.531803 24 C 4.942009 5.577961 7.052080 5.333632 3.584715 25 C 5.643922 3.478916 4.237820 6.573504 6.147092 26 C 6.171365 6.716262 8.347236 6.606787 4.730589 27 C 5.224768 5.830225 7.068192 5.383176 4.124039 28 C 7.363783 7.845088 9.452167 7.683330 5.978573 29 C 6.587378 7.098526 8.339070 6.655386 5.509581 30 C 7.547946 8.017327 9.454096 7.709603 6.309607 31 C 8.922534 9.339575 10.753672 9.016008 7.720154 32 H 1.094204 2.816453 2.634380 2.149826 2.107415 33 H 2.795982 1.092987 3.466838 4.149123 2.577132 34 H 2.768380 1.089865 2.829331 4.237362 3.132254 35 H 2.167122 4.189390 3.543413 1.090938 2.747648 36 H 2.172297 4.240135 2.697149 1.092997 3.443151 37 H 2.164326 4.703330 4.012273 1.093127 2.719228 38 H 3.222945 2.410135 2.732800 3.786048 3.751924 39 H 3.766052 3.870564 2.130886 3.652663 4.951406 40 H 5.147899 5.093163 3.427761 5.609980 6.467899 41 H 5.633171 5.711519 3.427694 5.396827 7.033749 42 H 5.103890 2.874118 3.943966 6.409114 5.625756 43 H 4.948765 5.464827 7.199483 5.797517 3.498995 44 H 6.490148 4.461957 5.035110 7.287459 6.982507 45 H 6.356876 6.891653 8.613995 6.911408 4.860431 46 H 4.573740 5.231046 6.223509 4.626422 3.717652 47 H 8.302519 8.747133 10.435691 8.656967 6.874757 48 H 7.051202 7.530329 8.588846 6.986290 6.140508 16 17 18 19 20 16 C 0.000000 17 C 2.371974 0.000000 18 C 6.646848 6.825541 0.000000 19 C 1.385326 2.783672 8.005977 0.000000 20 C 2.759428 1.391852 8.160255 2.425606 0.000000 21 C 3.781405 4.308682 6.826267 4.543313 4.997414 22 C 6.662879 7.301781 1.373768 8.015587 8.567729 23 C 2.368769 2.386254 8.654526 1.387138 1.386212 24 C 7.922753 7.807539 1.470208 9.273756 9.175957 25 C 4.910770 4.340396 7.250119 5.583451 5.074744 26 C 9.135300 9.166045 2.510836 10.500557 10.531122 27 C 8.125023 7.590770 2.482455 9.426336 8.961933 28 C 10.332166 10.161860 3.780218 11.689886 11.539813 29 C 9.446914 8.760392 3.762385 10.731106 10.121080 30 C 10.477783 9.985953 4.273438 11.800567 11.359643 31 C 11.823622 11.204143 5.702126 13.131956 12.568091 32 H 2.737587 3.857952 4.307542 3.969152 4.825245 33 H 4.140173 4.492257 3.630016 5.472068 5.749039 34 H 2.893815 4.122489 4.796194 4.170056 5.117196 35 H 4.552180 3.846550 4.096510 5.570677 4.995205 36 H 3.350388 3.009108 5.346914 4.132352 3.848899 37 H 4.529605 4.636391 4.296402 5.491557 5.579752 38 H 4.022756 2.899697 4.938560 5.077446 4.220464 39 H 3.352762 1.084103 6.619503 3.867715 2.148399 40 H 2.152994 3.867050 8.656236 1.083433 3.411789 41 H 3.843489 2.165840 8.929292 3.401594 1.084138 42 H 3.715525 4.803621 7.101143 4.406008 5.372057 43 H 7.581313 8.341025 2.220288 8.923239 9.593685 44 H 5.796768 4.890087 7.953082 6.365944 5.530863 45 H 9.257541 9.556664 2.744507 10.625381 10.896030 46 H 7.363641 6.632006 2.670479 8.619931 7.991508 47 H 11.262858 11.191526 4.655556 12.629398 12.568254 48 H 9.787004 8.843259 4.629904 11.016472 10.170685 21 22 23 24 25 21 C 0.000000 22 C 6.878751 0.000000 23 C 5.077610 8.854954 0.000000 24 C 7.817341 2.538469 9.809932 0.000000 25 C 2.090947 7.665902 5.630908 7.941197 0.000000 26 C 8.870562 3.027120 11.111846 1.403595 9.069612 27 C 7.969859 3.776059 9.771172 1.403114 7.737000 28 C 9.905702 4.410271 12.217546 2.425693 9.891543 29 C 9.104980 4.958069 11.006571 2.426482 8.680551 30 C 10.016788 5.218365 12.175495 2.803426 9.718856 31 C 11.241619 6.623350 13.446484 4.232134 10.793801 32 H 4.951247 4.211968 4.843412 5.688182 6.038367 33 H 3.198777 3.826925 6.132077 4.657435 3.871765 34 H 2.647053 4.615459 5.108752 6.059950 4.137808 35 H 6.409196 4.869623 5.728968 4.900330 6.525088 36 H 6.153764 5.781087 4.317406 6.398136 6.580344 37 H 7.009926 4.632923 5.933562 5.356977 7.591979 38 H 3.676605 5.673198 5.124209 5.631346 3.137972 39 H 4.687421 7.286533 3.372992 7.432451 4.275167 40 H 5.057698 8.515151 2.162685 9.987784 6.334675 41 H 5.779112 9.440452 2.145433 9.848821 5.537614 42 H 1.081170 6.947031 5.176321 8.207208 3.150521 43 H 7.614238 1.080675 9.826124 2.948119 8.471513 44 H 3.136683 8.483938 6.220739 8.503066 1.081492 45 H 9.031629 2.730752 11.354793 2.165160 9.458244 46 H 7.357522 4.041291 8.866696 2.147301 7.015601 47 H 10.763354 5.069946 13.207580 3.408704 10.810601 48 H 9.424192 5.899772 11.160039 3.409782 8.771464 26 27 28 29 30 26 C 0.000000 27 C 2.414891 0.000000 28 C 1.384961 2.789172 0.000000 29 C 2.790082 1.385901 2.427687 0.000000 30 C 2.412532 2.411874 1.403222 1.402056 0.000000 31 C 3.718308 3.718610 2.452987 2.452886 1.428708 32 H 6.807070 6.143913 8.075736 7.523170 8.394315 33 H 5.741894 4.964136 6.843927 6.203724 7.047993 34 H 7.090877 6.516502 8.310251 7.824569 8.639789 35 H 6.234578 4.695188 7.176631 5.881950 7.030372 36 H 7.688809 6.371873 8.749751 7.612721 8.721701 37 H 6.510844 5.556915 7.610237 6.808108 7.744932 38 H 6.958963 5.284557 7.814891 6.362313 7.559658 39 H 8.820710 7.036332 9.708749 8.113598 9.398977 40 H 11.155550 10.248935 12.393754 11.581068 12.594389 41 H 11.229314 9.504419 12.165287 10.585842 11.877442 42 H 9.191080 8.521529 10.306327 9.712155 10.548635 43 H 2.920186 4.321355 4.255434 5.321530 5.298834 44 H 9.630871 8.147963 10.340865 8.969633 10.041590 45 H 1.084933 3.404799 2.130572 3.874907 3.389050 46 H 3.393700 1.084124 3.873228 2.147112 3.397999 47 H 2.146731 3.873924 1.084761 3.410405 2.159736 48 H 3.874967 2.148310 3.410574 1.084893 2.158569 31 32 33 34 35 31 C 0.000000 32 H 9.794778 0.000000 33 H 8.365530 3.253477 0.000000 34 H 10.000984 2.608101 1.779012 0.000000 35 H 8.272559 3.059335 4.263650 4.748556 0.000000 36 H 10.001573 2.497275 4.716177 4.528395 1.776088 37 H 9.054564 2.474196 4.854419 4.878573 1.774186 38 H 8.727318 4.034667 2.600316 3.460714 3.490654 39 H 10.548452 4.318268 4.529513 4.581271 3.545515 40 H 13.952506 4.493787 6.150004 4.651548 6.439961 41 H 13.023061 5.805088 6.601920 6.116639 5.557137 42 H 11.819481 4.916717 3.581214 2.547465 6.845947 43 H 6.633101 5.144673 4.666601 5.396440 5.926318 44 H 11.019359 6.969050 4.766830 5.190023 7.119249 45 H 4.581573 6.837548 5.935706 7.104749 6.699318 46 H 4.597070 5.579116 4.484614 6.014880 3.838305 47 H 2.675987 8.952306 7.727803 9.146771 8.195912 48 H 2.675984 8.053341 6.699583 8.351416 6.098639 36 37 38 39 40 36 H 0.000000 37 H 1.772255 0.000000 38 H 3.988497 4.821129 0.000000 39 H 3.169270 4.710736 2.411833 0.000000 40 H 4.934084 6.134686 6.056191 4.951057 0.000000 41 H 4.520832 6.288064 4.768392 2.498836 4.300444 42 H 6.421756 7.188408 4.508351 5.358162 4.702093 43 H 6.816430 5.593801 6.667742 8.347122 9.354752 44 H 7.263637 8.337216 3.661956 4.658992 7.152411 45 H 7.998021 6.722734 7.479526 9.323373 11.191318 46 H 5.543018 4.946529 4.380401 6.020950 9.495218 47 H 9.734706 8.523430 8.842721 10.765213 13.295145 48 H 7.859649 7.221540 6.453657 8.090383 11.924429 41 42 43 44 45 41 H 0.000000 42 H 6.243458 0.000000 43 H 10.485584 7.609560 0.000000 44 H 5.804400 4.167664 9.291790 0.000000 45 H 11.665875 9.229294 2.258461 10.102439 0.000000 46 H 8.487144 7.974281 4.793360 7.400986 4.297888 47 H 13.215604 11.116079 4.703906 11.267320 2.452827 48 H 10.531145 10.121062 6.343237 8.941111 4.959769 46 47 48 46 H 0.000000 47 H 4.957985 0.000000 48 H 2.479617 4.306400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740721 0.0624431 0.0594909 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8411530593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000095 0.000076 -0.000148 Rot= 1.000000 -0.000035 -0.000009 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3378 1647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2551 2090. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1794.20893508 A.U. after 7 cycles NFock= 7 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 0.000050549 -0.000043936 0.000118690 2 9 0.000002856 0.000003316 0.000020397 3 9 0.000047610 0.000005334 0.000002913 4 8 -0.000055411 -0.000045249 0.000009124 5 7 0.000057096 -0.000074821 -0.000060541 6 7 -0.000051788 -0.000004152 -0.000038375 7 7 -0.000048830 -0.000038798 0.000033694 8 7 -0.000085807 0.000049232 0.000041014 9 7 0.000081484 0.000012702 -0.000016452 10 6 0.000041872 0.000088309 -0.000103034 11 6 0.000000343 -0.000050257 0.000065992 12 6 0.000003894 0.000005570 0.000071453 13 6 0.000009545 -0.000041802 0.000136509 14 6 0.000004414 0.000013848 0.000007635 15 6 0.000009684 0.000041713 -0.000130215 16 6 0.000000544 0.000032085 -0.000097707 17 6 -0.000054637 -0.000007117 -0.000059238 18 6 0.000056952 -0.000009031 0.000034232 19 6 0.000031436 -0.000008750 0.000029835 20 6 0.000077742 0.000030317 -0.000012296 21 6 -0.000018519 0.000058498 -0.000009957 22 6 -0.000048069 0.000002854 -0.000042954 23 6 -0.000101869 -0.000014599 0.000011816 24 6 -0.000029866 0.000002821 0.000010256 25 6 0.000058184 0.000000143 0.000028860 26 6 -0.000014597 -0.000019224 0.000050585 27 6 0.000022793 0.000001670 -0.000034610 28 6 0.000068190 0.000002874 0.000012109 29 6 -0.000027217 0.000014601 -0.000056544 30 6 0.000024903 -0.000007227 0.000021142 31 6 -0.000132217 -0.000011326 0.000015643 32 1 -0.000008253 0.000027829 -0.000024496 33 1 -0.000003474 -0.000009638 0.000006998 34 1 0.000004010 0.000001954 -0.000010296 35 1 0.000007886 -0.000000471 -0.000018517 36 1 0.000008599 0.000004347 0.000005592 37 1 -0.000002763 0.000009085 0.000001471 38 1 0.000026691 -0.000002973 0.000007165 39 1 -0.000006645 0.000000543 -0.000001392 40 1 -0.000005077 -0.000000281 0.000000488 41 1 -0.000008100 0.000002992 -0.000005325 42 1 0.000014171 -0.000020760 -0.000020649 43 1 -0.000008698 -0.000010593 0.000003343 44 1 -0.000001080 -0.000005000 0.000012217 45 1 0.000008152 0.000015244 -0.000025098 46 1 0.000006798 0.000002350 0.000005085 47 1 -0.000010321 -0.000004049 -0.000002734 48 1 -0.000003159 -0.000000178 0.000006172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136509 RMS 0.000040128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102413 RMS 0.000020257 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= -8.53D-07 DEPred=-1.11D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 4.2426D-01 3.1102D-02 Trust test= 7.71D-01 RLast= 1.04D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00338 0.00385 0.00696 0.00727 Eigenvalues --- 0.00972 0.01161 0.01272 0.01487 0.01603 Eigenvalues --- 0.01687 0.01726 0.01783 0.01793 0.01982 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02157 Eigenvalues --- 0.02169 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02266 Eigenvalues --- 0.02273 0.02385 0.02500 0.02507 0.02581 Eigenvalues --- 0.02890 0.03431 0.03831 0.04803 0.04942 Eigenvalues --- 0.05255 0.05531 0.05604 0.05679 0.05843 Eigenvalues --- 0.06595 0.07680 0.08307 0.09340 0.12808 Eigenvalues --- 0.14658 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16015 0.16064 0.16074 0.16253 0.17084 Eigenvalues --- 0.17225 0.18743 0.19063 0.21965 0.22302 Eigenvalues --- 0.22593 0.23184 0.23394 0.23704 0.24122 Eigenvalues --- 0.24246 0.24607 0.24767 0.24945 0.24998 Eigenvalues --- 0.25004 0.25092 0.25199 0.25689 0.25877 Eigenvalues --- 0.26687 0.27566 0.28818 0.29254 0.30059 Eigenvalues --- 0.31081 0.31713 0.33139 0.33591 0.34409 Eigenvalues --- 0.34449 0.34461 0.34545 0.34789 0.35092 Eigenvalues --- 0.35385 0.35399 0.35445 0.35470 0.35490 Eigenvalues --- 0.35528 0.35608 0.35772 0.35845 0.35964 Eigenvalues --- 0.36299 0.39892 0.41197 0.41588 0.42291 Eigenvalues --- 0.42848 0.43130 0.44718 0.45598 0.46056 Eigenvalues --- 0.46630 0.46670 0.47378 0.47493 0.47536 Eigenvalues --- 0.47988 0.48132 0.48487 0.49379 0.52142 Eigenvalues --- 0.52825 0.53689 0.55315 0.56632 0.60499 Eigenvalues --- 0.62826 0.65049 1.26491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.09187355D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87917 0.11943 0.35133 -0.23611 -0.15784 RFO-DIIS coefs: -0.02765 0.06222 -0.00609 0.01555 Iteration 1 RMS(Cart)= 0.00184490 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30663 0.00010 -0.00006 0.00027 0.00021 3.30684 R2 3.23576 -0.00004 0.00013 -0.00015 -0.00002 3.23574 R3 2.55522 0.00002 0.00005 -0.00000 0.00005 2.55527 R4 2.53418 -0.00005 -0.00007 -0.00002 -0.00009 2.53409 R5 2.65696 -0.00004 0.00004 -0.00012 -0.00007 2.65689 R6 1.84699 -0.00001 0.00004 -0.00004 -0.00001 1.84698 R7 2.55395 -0.00007 0.00017 -0.00024 -0.00007 2.55389 R8 2.73981 -0.00001 0.00005 -0.00009 -0.00004 2.73978 R9 2.53609 0.00006 -0.00006 0.00014 0.00008 2.53617 R10 2.45477 -0.00001 -0.00007 0.00003 -0.00003 2.45474 R11 2.60284 0.00005 -0.00003 0.00008 0.00006 2.60290 R12 2.50146 0.00002 -0.00002 0.00003 0.00001 2.50147 R13 2.50270 0.00001 0.00004 -0.00006 -0.00003 2.50268 R14 2.55763 0.00003 -0.00006 0.00009 0.00003 2.55766 R15 2.19838 0.00008 -0.00004 0.00007 0.00003 2.19841 R16 2.95184 0.00001 0.00022 -0.00010 0.00012 2.95196 R17 2.92386 0.00002 0.00004 0.00000 0.00005 2.92391 R18 2.90089 0.00000 -0.00008 0.00014 0.00006 2.90094 R19 2.89355 -0.00002 0.00001 -0.00002 -0.00000 2.89355 R20 2.84575 -0.00001 0.00006 -0.00007 -0.00001 2.84573 R21 2.06775 -0.00002 0.00003 -0.00007 -0.00004 2.06771 R22 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R23 2.05955 -0.00001 0.00006 -0.00009 -0.00003 2.05951 R24 2.63815 -0.00006 -0.00001 -0.00004 -0.00005 2.63810 R25 2.63989 0.00006 -0.00006 0.00014 0.00008 2.63997 R26 2.06157 0.00002 -0.00005 0.00007 0.00002 2.06159 R27 2.06546 -0.00001 0.00003 -0.00006 -0.00003 2.06543 R28 2.06571 -0.00001 0.00001 -0.00003 -0.00002 2.06569 R29 2.61789 -0.00001 -0.00002 -0.00002 -0.00004 2.61785 R30 2.63022 -0.00004 0.00002 -0.00007 -0.00005 2.63017 R31 2.04866 -0.00000 0.00001 -0.00001 -0.00000 2.04866 R32 2.59605 -0.00001 -0.00002 0.00000 -0.00002 2.59603 R33 2.77829 -0.00000 0.00003 -0.00000 0.00002 2.77831 R34 2.62131 0.00002 0.00003 0.00002 0.00005 2.62136 R35 2.04739 0.00000 -0.00000 0.00001 0.00001 2.04740 R36 2.61956 0.00004 -0.00002 0.00007 0.00005 2.61961 R37 2.04872 0.00001 -0.00000 0.00003 0.00002 2.04875 R38 2.04311 -0.00002 0.00005 -0.00008 -0.00003 2.04309 R39 2.04218 -0.00000 0.00000 -0.00000 0.00000 2.04218 R40 2.65241 0.00003 -0.00006 0.00010 0.00004 2.65245 R41 2.65150 0.00003 -0.00001 0.00009 0.00009 2.65159 R42 2.04372 -0.00001 0.00005 -0.00006 -0.00001 2.04371 R43 2.61720 0.00003 -0.00004 0.00004 0.00000 2.61720 R44 2.05023 -0.00003 0.00005 -0.00009 -0.00004 2.05019 R45 2.61897 -0.00002 -0.00000 -0.00005 -0.00005 2.61893 R46 2.04870 -0.00001 0.00001 -0.00004 -0.00003 2.04867 R47 2.65170 0.00002 -0.00001 0.00006 0.00005 2.65175 R48 2.04990 -0.00001 0.00002 -0.00002 -0.00001 2.04990 R49 2.64950 0.00003 -0.00004 0.00008 0.00004 2.64954 R50 2.05015 -0.00001 0.00002 -0.00002 0.00000 2.05015 R51 2.69987 -0.00004 0.00006 -0.00013 -0.00007 2.69979 A1 1.56328 -0.00003 0.00007 -0.00013 -0.00006 1.56322 A2 1.86958 0.00002 0.00024 -0.00025 -0.00000 1.86957 A3 2.09778 0.00004 0.00017 -0.00006 0.00011 2.09789 A4 1.91027 -0.00003 -0.00014 0.00009 -0.00005 1.91021 A5 2.27473 -0.00001 -0.00001 -0.00002 -0.00004 2.27469 A6 1.95682 -0.00002 0.00013 -0.00013 0.00000 1.95682 A7 1.79354 0.00001 0.00042 -0.00041 0.00002 1.79355 A8 1.79193 -0.00007 0.00055 -0.00063 -0.00008 1.79185 A9 1.87338 -0.00002 0.00015 -0.00016 -0.00001 1.87337 A10 1.90441 0.00006 0.00009 0.00015 0.00025 1.90466 A11 1.93161 -0.00001 0.00000 0.00003 0.00003 1.93164 A12 1.91941 -0.00004 0.00022 -0.00039 -0.00017 1.91924 A13 1.90844 0.00002 -0.00024 0.00015 -0.00009 1.90835 A14 1.92590 -0.00001 -0.00021 0.00020 -0.00001 1.92589 A15 1.94230 0.00001 -0.00014 0.00014 0.00000 1.94231 A16 1.97229 0.00001 0.00019 -0.00021 -0.00002 1.97228 A17 1.85485 -0.00002 0.00007 -0.00018 -0.00011 1.85475 A18 1.92016 -0.00003 0.00011 -0.00020 -0.00009 1.92007 A19 1.89892 0.00001 -0.00009 0.00018 0.00009 1.89901 A20 1.87152 0.00002 -0.00016 0.00029 0.00013 1.87165 A21 1.94727 0.00002 0.00017 -0.00014 0.00003 1.94730 A22 1.89201 0.00000 0.00004 0.00008 0.00012 1.89213 A23 1.87700 -0.00001 -0.00007 -0.00004 -0.00010 1.87690 A24 1.89579 -0.00000 -0.00008 0.00012 0.00004 1.89583 A25 1.94533 -0.00001 -0.00012 0.00004 -0.00008 1.94525 A26 1.90544 0.00000 0.00006 -0.00005 0.00000 1.90544 A27 2.14798 0.00003 -0.00016 0.00024 0.00009 2.14807 A28 2.10607 -0.00001 0.00009 -0.00012 -0.00003 2.10603 A29 2.02913 -0.00002 0.00007 -0.00012 -0.00005 2.02908 A30 1.92593 0.00002 -0.00020 0.00024 0.00004 1.92597 A31 1.93096 -0.00001 0.00001 -0.00003 -0.00002 1.93094 A32 1.91982 -0.00001 0.00007 -0.00013 -0.00006 1.91976 A33 1.89943 -0.00000 0.00003 -0.00001 0.00002 1.89946 A34 1.89628 -0.00000 0.00006 -0.00004 0.00002 1.89630 A35 1.89064 0.00001 0.00003 -0.00003 -0.00000 1.89064 A36 1.98167 0.00001 -0.00010 0.00010 0.00000 1.98168 A37 2.10852 -0.00000 0.00009 -0.00007 0.00003 2.10855 A38 2.19260 -0.00000 -0.00000 -0.00004 -0.00004 2.19257 A39 2.08308 -0.00001 -0.00006 0.00005 -0.00001 2.08307 A40 2.04191 -0.00002 0.00010 -0.00015 -0.00005 2.04186 A41 2.15819 0.00003 -0.00004 0.00010 0.00006 2.15825 A42 2.13453 0.00001 -0.00005 0.00007 0.00002 2.13455 A43 2.05645 0.00000 -0.00008 0.00005 -0.00003 2.05642 A44 2.09217 -0.00001 0.00013 -0.00012 0.00001 2.09218 A45 2.00034 -0.00000 -0.00002 -0.00000 -0.00002 2.00032 A46 2.07736 0.00000 -0.00003 0.00006 0.00003 2.07739 A47 2.20548 -0.00000 0.00005 -0.00006 -0.00001 2.20547 A48 2.04876 -0.00000 0.00002 -0.00001 0.00001 2.04877 A49 2.11044 0.00000 0.00002 0.00002 0.00003 2.11048 A50 2.12399 -0.00000 -0.00004 -0.00001 -0.00004 2.12394 A51 2.06648 0.00000 0.00002 -0.00001 0.00002 2.06650 A52 2.12112 0.00000 0.00002 0.00001 0.00003 2.12115 A53 2.09559 -0.00001 -0.00005 -0.00000 -0.00005 2.09554 A54 1.92705 0.00005 -0.00024 0.00031 0.00008 1.92713 A55 2.14442 -0.00005 0.00010 -0.00023 -0.00013 2.14429 A56 2.21169 -0.00000 0.00014 -0.00008 0.00005 2.21174 A57 1.92264 0.00004 -0.00008 0.00016 0.00008 1.92272 A58 2.10646 -0.00003 0.00012 -0.00018 -0.00006 2.10639 A59 2.25408 -0.00001 -0.00003 0.00002 -0.00002 2.25407 A60 2.06891 0.00002 -0.00001 0.00005 0.00004 2.06895 A61 2.08500 -0.00000 0.00004 -0.00002 0.00001 2.08502 A62 2.12927 -0.00002 -0.00002 -0.00003 -0.00005 2.12922 A63 2.12521 -0.00000 0.00004 -0.00007 -0.00003 2.12517 A64 2.08587 -0.00000 -0.00004 0.00004 0.00000 2.08587 A65 2.07211 0.00001 0.00000 0.00003 0.00003 2.07214 A66 2.00196 0.00003 -0.00059 0.00064 0.00005 2.00200 A67 2.12294 -0.00002 0.00029 -0.00033 -0.00004 2.12290 A68 2.15828 -0.00002 0.00030 -0.00031 -0.00001 2.15827 A69 2.10987 -0.00001 -0.00000 -0.00002 -0.00002 2.10985 A70 2.10122 0.00001 -0.00003 0.00008 0.00005 2.10127 A71 2.07208 -0.00001 0.00003 -0.00006 -0.00003 2.07205 A72 2.11044 0.00001 -0.00005 0.00005 0.00000 2.11044 A73 2.07390 -0.00001 -0.00006 0.00003 -0.00003 2.07387 A74 2.09884 -0.00000 0.00011 -0.00008 0.00003 2.09887 A75 2.09135 -0.00002 0.00006 -0.00011 -0.00005 2.09131 A76 2.09873 0.00000 0.00003 -0.00003 0.00001 2.09874 A77 2.09309 0.00002 -0.00010 0.00014 0.00004 2.09313 A78 2.09070 -0.00002 0.00008 -0.00014 -0.00005 2.09064 A79 2.09977 0.00001 0.00000 0.00002 0.00002 2.09978 A80 2.09272 0.00001 -0.00008 0.00012 0.00004 2.09276 A81 2.09190 0.00003 -0.00010 0.00018 0.00008 2.09198 A82 2.09500 -0.00001 0.00004 -0.00010 -0.00006 2.09495 A83 2.09628 -0.00002 0.00006 -0.00009 -0.00003 2.09626 A84 3.14200 -0.00005 -0.00011 -0.00049 -0.00061 3.14140 A85 3.14103 0.00001 0.00009 0.00049 0.00059 3.14162 D1 0.00649 0.00001 0.00017 0.00022 0.00039 0.00688 D2 3.11986 0.00001 -0.00001 0.00010 0.00009 3.11996 D3 -0.00414 -0.00001 0.00003 -0.00038 -0.00035 -0.00449 D4 3.13243 -0.00000 0.00014 -0.00009 0.00004 3.13248 D5 -2.80525 0.00002 -0.00103 0.00087 -0.00017 -2.80542 D6 -0.72589 0.00000 -0.00063 0.00040 -0.00023 -0.72613 D7 1.39653 0.00001 -0.00083 0.00077 -0.00007 1.39647 D8 3.11248 0.00002 0.00056 0.00052 0.00108 3.11356 D9 -0.00135 0.00002 0.00018 0.00026 0.00045 -0.00090 D10 -0.98076 -0.00002 0.00058 -0.00052 0.00006 -0.98070 D11 1.10603 -0.00000 0.00061 -0.00041 0.00020 1.10623 D12 -3.11909 -0.00001 0.00066 -0.00045 0.00021 -3.11888 D13 2.12649 -0.00001 0.00104 -0.00019 0.00084 2.12734 D14 -2.06991 0.00001 0.00107 -0.00009 0.00099 -2.06892 D15 -0.01185 0.00000 0.00112 -0.00013 0.00100 -0.01085 D16 -0.00381 -0.00001 -0.00013 -0.00006 -0.00019 -0.00400 D17 -3.13820 -0.00001 -0.00011 -0.00015 -0.00027 -3.13847 D18 -3.11392 -0.00002 -0.00056 -0.00036 -0.00092 -3.11484 D19 0.03487 -0.00002 -0.00054 -0.00045 -0.00099 0.03388 D20 -0.00688 -0.00001 -0.00032 0.00001 -0.00031 -0.00719 D21 -3.11866 -0.00000 -0.00014 0.00014 0.00000 -3.11865 D22 0.00364 0.00000 0.00035 -0.00032 0.00004 0.00367 D23 -3.13415 0.00000 0.00004 0.00002 0.00005 -3.13409 D24 0.00616 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-3.07485 0.00001 0.00069 -0.00012 0.00057 -3.07428 D43 1.12379 -0.00000 0.00058 -0.00020 0.00038 1.12417 D44 -0.97619 0.00000 0.00064 -0.00024 0.00040 -0.97579 D45 -0.96805 0.00001 0.00039 -0.00005 0.00034 -0.96772 D46 -3.05260 -0.00001 0.00029 -0.00014 0.00015 -3.05245 D47 1.13060 -0.00000 0.00034 -0.00017 0.00017 1.13077 D48 -3.09905 -0.00001 0.00120 -0.00026 0.00095 -3.09810 D49 0.04783 -0.00001 0.00109 -0.00013 0.00096 0.04879 D50 1.12402 0.00000 0.00117 -0.00017 0.00099 1.12501 D51 -2.01229 0.00000 0.00105 -0.00005 0.00101 -2.01128 D52 -0.98933 0.00004 0.00118 0.00008 0.00127 -0.98806 D53 2.15755 0.00004 0.00107 0.00021 0.00128 2.15883 D54 1.12761 0.00000 0.00041 -0.00025 0.00016 1.12777 D55 -0.97547 -0.00000 0.00050 -0.00038 0.00012 -0.97535 D56 -3.06361 0.00000 0.00040 -0.00023 0.00017 -3.06344 D57 -1.07215 0.00001 0.00018 0.00007 0.00025 -1.07191 D58 3.10795 0.00000 0.00027 -0.00006 0.00021 3.10816 D59 1.01981 0.00001 0.00017 0.00008 0.00026 1.02007 D60 -3.11762 -0.00001 0.00036 -0.00027 0.00009 -3.11753 D61 1.06249 -0.00001 0.00045 -0.00040 0.00005 1.06254 D62 -1.02566 -0.00000 0.00036 -0.00026 0.00010 -1.02556 D63 1.93118 0.00000 -0.00024 0.00030 0.00006 1.93123 D64 -1.24224 -0.00000 -0.00044 0.00016 -0.00028 -1.24252 D65 -2.16933 0.00000 -0.00020 0.00017 -0.00002 -2.16935 D66 0.94044 -0.00000 -0.00040 0.00004 -0.00036 0.94008 D67 -0.10687 0.00001 -0.00034 0.00045 0.00011 -0.10676 D68 3.00289 0.00000 -0.00054 0.00031 -0.00023 3.00267 D69 -0.00090 0.00001 0.00015 -0.00010 0.00005 -0.00085 D70 -3.14154 0.00000 -0.00007 0.00014 0.00006 -3.14148 D71 3.13562 0.00001 0.00026 -0.00022 0.00004 3.13566 D72 -0.00502 0.00000 0.00004 0.00001 0.00005 -0.00497 D73 3.14089 0.00000 -0.00003 0.00001 -0.00002 3.14087 D74 0.00776 0.00000 0.00004 -0.00009 -0.00005 0.00771 D75 0.00423 -0.00000 -0.00014 0.00013 -0.00001 0.00422 D76 -3.12890 0.00000 -0.00007 0.00003 -0.00004 -3.12893 D77 -3.13847 -0.00001 -0.00015 0.00011 -0.00004 -3.13850 D78 0.00307 -0.00000 -0.00014 0.00013 -0.00001 0.00306 D79 0.00219 -0.00000 0.00007 -0.00012 -0.00005 0.00215 D80 -3.13945 0.00000 0.00008 -0.00010 -0.00002 -3.13947 D81 -0.00076 -0.00000 0.00013 -0.00016 -0.00003 -0.00079 D82 -3.14101 0.00000 0.00001 0.00001 0.00002 -3.14100 D83 3.13221 -0.00000 0.00006 -0.00006 -0.00000 3.13220 D84 -0.00805 0.00000 -0.00007 0.00011 0.00005 -0.00801 D85 0.00131 0.00001 -0.00022 0.00048 0.00026 0.00157 D86 -3.13472 -0.00000 -0.00033 0.00016 -0.00018 -3.13490 D87 3.13876 0.00001 0.00012 0.00012 0.00024 3.13901 D88 0.00274 -0.00000 0.00001 -0.00020 -0.00020 0.00254 D89 -3.04522 -0.00001 -0.00056 -0.00093 -0.00149 -3.04671 D90 0.09698 -0.00002 -0.00046 -0.00111 -0.00157 0.09541 D91 0.10067 -0.00001 -0.00092 -0.00055 -0.00147 0.09921 D92 -3.04032 -0.00002 -0.00082 -0.00073 -0.00155 -3.04187 D93 -3.14138 -0.00000 0.00012 -0.00018 -0.00006 -3.14144 D94 0.00165 -0.00000 -0.00008 0.00008 0.00001 0.00166 D95 0.00026 -0.00001 0.00011 -0.00020 -0.00009 0.00017 D96 -3.13988 -0.00000 -0.00009 0.00006 -0.00002 -3.13991 D97 3.14071 0.00000 -0.00022 0.00032 0.00010 3.14081 D98 -0.00234 0.00000 -0.00002 0.00005 0.00003 -0.00231 D99 -0.00220 0.00000 -0.00010 0.00015 0.00005 -0.00214 D100 3.13794 -0.00000 0.00010 -0.00012 -0.00002 3.13792 D101 -3.13640 -0.00000 0.00005 -0.00019 -0.00014 -3.13654 D102 0.01245 -0.00001 0.00003 -0.00029 -0.00026 0.01219 D103 0.00460 -0.00000 -0.00005 -0.00001 -0.00006 0.00453 D104 -3.12974 -0.00000 -0.00007 -0.00011 -0.00018 -3.12991 D105 3.13742 0.00000 -0.00006 0.00018 0.00011 3.13753 D106 -0.00219 0.00000 -0.00006 0.00015 0.00009 -0.00210 D107 -0.00359 0.00000 0.00003 0.00000 0.00004 -0.00356 D108 3.13998 -0.00000 0.00004 -0.00002 0.00002 3.14000 D109 -0.00245 0.00000 0.00004 0.00001 0.00005 -0.00240 D110 -3.14055 -0.00000 -0.00001 -0.00000 -0.00001 -3.14056 D111 3.13200 0.00000 0.00006 0.00011 0.00017 3.13217 D112 -0.00610 0.00000 0.00002 0.00009 0.00011 -0.00599 D113 0.00046 0.00000 -0.00001 0.00000 -0.00000 0.00046 D114 -3.13979 -0.00000 0.00000 -0.00002 -0.00002 -3.13980 D115 3.14004 0.00000 -0.00001 0.00003 0.00002 3.14006 D116 -0.00020 0.00000 -0.00000 0.00001 0.00000 -0.00020 D117 -0.00077 -0.00000 -0.00001 -0.00001 -0.00002 -0.00078 D118 -3.14102 -0.00000 -0.00006 0.00002 -0.00004 -3.14106 D119 3.13735 0.00000 0.00004 0.00001 0.00005 3.13739 D120 -0.00291 0.00000 -0.00001 0.00004 0.00002 -0.00289 D121 0.00175 -0.00000 -0.00001 -0.00000 -0.00001 0.00174 D122 -3.14118 -0.00000 0.00004 -0.00003 0.00002 -3.14116 D123 -3.14118 0.00000 -0.00002 0.00002 0.00001 -3.14117 D124 -0.00093 0.00000 0.00003 -0.00000 0.00003 -0.00090 Item Value Threshold Converged? Maximum Force 0.000102 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.008604 0.000006 NO RMS Displacement 0.001845 0.000004 NO Predicted change in Energy=-3.544076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751567 -1.705655 2.573912 2 9 0 -3.570212 -1.126019 1.739520 3 9 0 -7.009576 -1.119227 -1.432700 4 8 0 -0.870914 0.276393 -1.262106 5 7 0 -2.126459 2.044150 0.713274 6 7 0 1.549128 -1.020314 0.237338 7 7 0 -1.819188 2.737079 -0.405596 8 7 0 -3.479040 3.766253 0.720206 9 7 0 8.651192 0.952212 -1.667723 10 6 0 -1.559816 -0.213837 -0.138795 11 6 0 -0.887498 -1.564281 0.266772 12 6 0 -1.435186 0.806597 1.017585 13 6 0 -3.037022 -0.462058 -0.474689 14 6 0 -0.806439 -2.524322 -0.923322 15 6 0 0.477560 -1.382413 0.876089 16 6 0 -3.968988 -0.901863 0.467062 17 6 0 -3.517078 -0.258086 -1.770678 18 6 0 2.651673 -0.969105 1.061346 19 6 0 -5.304336 -1.129789 0.177296 20 6 0 -4.848884 -0.473315 -2.112950 21 6 0 -3.117144 2.669369 1.368130 22 6 0 2.404687 -1.309167 2.369233 23 6 0 -5.721526 -0.906029 -1.126587 24 6 0 3.947246 -0.565966 0.495204 25 6 0 -2.660487 3.757936 -0.357636 26 6 0 5.128059 -0.601637 1.253191 27 6 0 4.014231 -0.132033 -0.837491 28 6 0 6.337955 -0.212043 0.703198 29 6 0 5.219203 0.259217 -1.399290 30 6 0 6.390839 0.222418 -0.630050 31 6 0 7.636641 0.624702 -1.202101 32 1 0 -1.528826 -2.007581 1.034508 33 1 0 -0.376795 1.031395 1.172157 34 1 0 -1.856564 0.413985 1.942822 35 1 0 -0.152021 -2.117093 -1.695377 36 1 0 -1.797803 -2.690190 -1.352616 37 1 0 -0.406583 -3.488629 -0.599078 38 1 0 -1.068664 1.231378 -1.326698 39 1 0 -2.812184 0.072002 -2.525293 40 1 0 -5.990302 -1.469483 0.944041 41 1 0 -5.207987 -0.311560 -3.123031 42 1 0 -3.530523 2.300943 2.296718 43 1 0 3.087760 -1.343397 3.205954 44 1 0 -2.674519 4.518004 -1.126864 45 1 0 5.109239 -0.942826 2.282887 46 1 0 3.103426 -0.105268 -1.424868 47 1 0 7.244426 -0.244651 1.298133 48 1 0 5.259327 0.594619 -2.430257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439590 0.000000 3 F 8.753980 4.678915 0.000000 4 O 4.612591 4.273492 6.297620 0.000000 5 N 5.079964 3.631470 6.201370 2.933169 0.000000 6 N 2.562299 5.336232 8.720677 3.128320 4.809094 7 N 5.934992 4.753014 6.547226 2.772690 1.351458 8 N 7.160729 4.998164 6.400594 4.786544 2.189786 9 N 9.351995 12.856558 15.798915 9.554672 11.091404 10 C 3.863521 2.898592 5.673958 1.405966 2.479034 11 C 2.833623 3.091604 6.369153 2.392870 3.841245 12 C 3.676337 2.968928 6.386432 2.407594 1.449827 13 C 5.019353 2.372311 4.138942 2.420198 2.919154 14 C 3.915130 4.084657 6.380648 2.821868 5.029099 15 C 1.749906 4.146771 7.839450 3.023557 4.306826 16 C 5.231494 1.352190 3.591868 3.738498 3.483464 17 C 6.260371 3.616300 3.612940 2.747089 3.661165 18 C 2.537866 6.260703 9.979104 4.399808 5.659629 19 C 6.538299 2.334040 2.345216 4.868722 4.523280 20 C 7.406105 4.111272 2.355532 4.136453 4.662271 21 C 5.963361 3.840336 6.111394 4.205951 1.342085 22 C 1.712280 6.010783 10.154758 5.141030 5.875221 23 C 7.498935 3.590420 1.340982 4.994489 5.001314 24 C 3.978980 7.640299 11.138889 5.197343 6.614390 25 C 7.077211 5.392466 6.622466 4.017683 2.090239 26 C 4.702855 8.727624 12.442029 6.563942 7.740784 27 C 4.975835 8.071727 11.083913 4.920544 6.696918 28 C 6.077678 10.004054 13.547753 7.487909 8.759955 29 C 6.293396 9.435297 12.306268 6.091686 7.849055 30 C 6.766405 10.327424 13.491307 7.289408 8.812922 31 C 8.191037 11.718008 14.751479 8.514893 10.049956 32 H 2.767872 2.332692 6.075763 3.305121 4.108147 33 H 3.275601 3.895414 7.443402 2.596116 2.073058 34 H 3.419575 2.312907 6.348104 3.355891 2.059628 35 H 4.383216 4.946188 6.934753 2.536397 5.197687 36 H 4.783954 3.892220 5.443980 3.109330 5.175895 37 H 3.819447 4.589065 7.064595 3.851052 5.940697 38 H 5.210966 4.606166 6.389915 0.977381 2.437420 39 H 6.470106 4.494274 4.497875 2.325069 3.853297 40 H 6.940105 2.570523 2.609693 5.841516 5.227633 41 H 8.361516 5.195195 2.599089 4.755937 5.455495 42 H 5.870772 3.472192 6.140841 4.882371 2.131814 43 H 2.447143 6.821018 11.114115 6.185336 6.699030 44 H 8.010476 6.393232 7.117908 4.611132 3.131523 45 H 4.433499 8.698373 12.676844 7.058024 7.983798 46 H 4.907415 7.456054 10.163709 3.995940 6.045109 47 H 6.776383 10.859467 14.539563 8.525553 9.664064 48 H 7.117084 9.915060 12.428128 6.248656 8.156762 6 7 8 9 10 6 N 0.000000 7 N 5.086936 0.000000 8 N 6.958941 2.254271 0.000000 9 N 7.613109 10.696147 12.679257 0.000000 10 C 3.233793 2.974284 4.501380 10.390475 0.000000 11 C 2.496780 4.452171 5.944433 10.052940 1.562113 12 C 3.585041 2.428922 3.609063 10.438731 1.547266 13 C 4.674548 3.423796 4.416081 11.833758 1.535114 14 C 3.026197 5.382940 7.029603 10.103821 2.553703 15 C 1.298990 4.887533 6.495209 8.872977 2.558605 16 C 5.524165 4.315678 4.700579 12.933052 2.577702 17 C 5.502687 3.703687 4.732996 12.228745 2.548700 18 C 1.377395 5.989684 7.754072 6.865385 4.443806 19 C 6.854601 5.238196 5.253350 14.230094 3.867856 20 C 6.837954 4.732943 5.279885 13.582430 3.844813 21 C 6.055290 2.198949 1.324359 12.274313 3.606795 22 C 2.315252 6.474018 7.943389 7.773652 4.817390 23 C 7.398361 5.387050 5.501782 14.502444 4.332976 24 C 2.454363 6.706214 8.600492 5.395389 5.554609 25 C 6.395821 1.323719 1.353456 11.727851 4.127269 26 C 3.743795 7.884341 9.666679 4.833079 6.842199 27 C 2.832143 6.515145 8.589072 4.833868 5.618262 28 C 4.878851 8.744468 10.592474 3.511100 7.942527 29 C 4.217251 7.527693 9.615144 3.511531 6.911420 30 C 5.073353 8.589437 10.573385 2.592018 7.977755 31 C 6.468066 9.721587 11.709951 1.163349 9.295622 32 H 3.329261 4.966891 6.102399 10.940530 2.143622 33 H 2.965227 2.734805 4.160244 9.464446 2.160726 34 H 4.069966 3.303519 3.919811 11.123788 2.194391 35 H 2.798610 5.292067 7.177594 9.322980 2.833235 36 H 4.064281 5.509316 6.986330 11.070134 2.768090 37 H 3.258370 6.386887 7.988355 10.144277 3.502295 38 H 3.790667 1.918033 4.052816 9.729842 1.934164 39 H 5.276961 3.547082 4.962403 11.529058 2.710258 40 H 7.585788 6.075762 5.811150 15.068486 4.730580 41 H 7.579776 5.306846 5.864153 13.992565 4.714272 42 H 6.408950 3.228217 2.152945 12.881384 4.017403 43 H 3.359234 7.332920 8.683912 7.744309 5.836370 44 H 7.097408 2.103214 2.150361 11.886090 4.960762 45 H 4.106661 8.292933 9.918464 5.634174 7.132480 46 H 2.452770 5.774944 7.932142 5.652871 4.838554 47 H 5.844943 9.692393 11.463597 3.493963 8.920784 48 H 4.846613 7.667774 9.815485 3.494864 7.239138 11 12 13 14 15 11 C 0.000000 12 C 2.546516 0.000000 13 C 2.526878 2.530265 0.000000 14 C 1.531200 3.906080 3.070782 0.000000 15 C 1.505897 2.910392 3.876072 2.488069 0.000000 16 C 3.158242 3.105167 1.396024 3.816707 4.491104 17 C 3.573799 3.638988 1.397014 3.633373 4.922054 18 C 3.675774 4.456170 5.914198 4.279736 2.220790 19 C 4.439059 4.407493 2.451869 4.836027 5.829447 20 C 4.748249 4.805388 2.442718 4.686492 6.175097 21 C 4.910000 2.534124 3.634314 6.128992 5.438836 22 C 3.914577 4.587814 6.198200 4.756979 2.438988 23 C 5.073713 5.089525 2.797971 5.178636 6.531946 24 C 4.942020 5.579192 7.052055 5.333375 3.584743 25 C 5.644411 3.478936 4.238376 6.574516 6.147569 26 C 6.171437 6.716757 8.347071 6.606981 4.730641 27 C 5.224718 5.832536 7.068289 5.382311 4.124057 28 C 7.363843 7.845903 9.451989 7.683395 5.978619 29 C 6.587314 7.100831 8.339087 6.654547 5.509580 30 C 7.547899 8.018893 9.453952 7.709176 6.309581 31 C 8.922453 9.341206 10.753476 9.015524 7.720092 32 H 1.094183 2.815786 2.634571 2.149875 2.107491 33 H 2.796082 1.092986 3.466888 4.149548 2.577605 34 H 2.767990 1.089848 2.829363 4.236885 3.132587 35 H 2.167154 4.189825 3.542944 1.090948 2.747465 36 H 2.172267 4.239913 2.696478 1.092981 3.443063 37 H 2.164276 4.703253 4.011833 1.093118 2.719186 38 H 3.222992 2.410485 2.732779 3.786391 3.751664 39 H 3.765297 3.871399 2.130904 3.651058 4.950468 40 H 5.148426 5.092644 3.427764 5.610006 6.468805 41 H 5.632646 5.712180 3.427748 5.395244 7.033145 42 H 5.103550 2.873967 3.944416 6.408781 5.625836 43 H 4.948763 5.465206 7.199781 5.797438 3.498991 44 H 6.490751 4.461967 5.035649 7.288724 6.983003 45 H 6.357026 6.891370 8.613764 6.912029 4.860532 46 H 4.573602 5.234126 6.223764 4.624977 3.717617 47 H 8.302609 8.747542 10.435436 8.657262 6.874816 48 H 7.051119 7.533197 8.588959 6.985139 6.140512 16 17 18 19 20 16 C 0.000000 17 C 2.371951 0.000000 18 C 6.647619 6.824910 0.000000 19 C 1.385305 2.783659 8.006587 0.000000 20 C 2.759408 1.391827 8.159676 2.425617 0.000000 21 C 3.780379 4.310691 6.827287 4.542632 4.999331 22 C 6.663924 7.301434 1.373758 8.016596 8.567550 23 C 2.368781 2.386268 8.654564 1.387164 1.386238 24 C 7.923407 7.806737 1.470220 9.274197 9.175127 25 C 4.909789 4.342680 7.251032 5.582647 5.076780 26 C 9.135885 9.165163 2.510842 10.501017 10.530279 27 C 8.125655 7.589950 2.482506 9.426611 8.960920 28 C 10.332699 10.160898 3.780223 11.690242 11.538818 29 C 9.447445 8.759459 3.762408 10.731255 10.119896 30 C 10.478248 9.984925 4.273396 11.800737 11.358451 31 C 11.824006 11.203037 5.702045 13.132016 12.566767 32 H 2.738429 3.857842 4.307636 3.969862 4.825272 33 H 4.139867 4.492707 3.631239 5.471848 5.749405 34 H 2.893382 4.122993 4.797305 4.169827 5.117673 35 H 4.552160 3.845151 4.096107 5.570280 4.993686 36 H 3.350132 3.007626 5.346698 4.131738 3.847304 37 H 4.529761 4.635109 4.296270 5.491344 5.578348 38 H 4.022459 2.900061 4.938196 5.077207 4.220692 39 H 3.352730 1.084102 6.618279 3.867701 2.148382 40 H 2.153001 3.867043 8.657244 1.083439 3.411800 41 H 3.843480 2.165847 8.928361 3.401608 1.084150 42 H 3.714547 4.805468 7.102035 4.405484 5.373989 43 H 7.582491 8.340783 2.220272 8.924443 9.593649 44 H 5.795792 4.892385 7.953926 6.365087 5.532946 45 H 9.258137 9.555815 2.744537 10.625959 10.895322 46 H 7.364306 6.631290 2.670497 8.620153 7.990504 47 H 11.263359 11.190520 4.655565 12.629773 12.567256 48 H 9.787529 8.842366 4.629945 11.016528 10.169420 21 22 23 24 25 21 C 0.000000 22 C 6.879068 0.000000 23 C 5.078375 8.855429 0.000000 24 C 7.818887 2.538468 9.809739 0.000000 25 C 2.090880 7.665986 5.631501 7.942644 0.000000 26 C 8.871080 3.027028 11.111682 1.403616 9.069845 27 C 7.973024 3.776155 9.770752 1.403160 7.740412 28 C 9.906743 4.410209 12.217233 2.425698 9.892323 29 C 9.108354 4.958134 11.005985 2.426502 8.684215 30 C 10.019083 5.218319 12.174946 2.803372 9.721142 31 C 11.244137 6.623263 13.445797 4.232041 10.796347 32 H 4.950547 4.212102 4.843808 5.688275 6.038204 33 H 3.198574 3.827253 6.132208 4.659094 3.871633 34 H 2.646902 4.616204 5.108976 6.061362 4.137682 35 H 6.409934 4.869348 5.727965 4.899859 6.526708 36 H 6.153698 5.781030 4.316240 6.397839 6.581227 37 H 7.009849 4.632943 5.932681 5.356793 7.592831 38 H 3.677796 5.672604 5.124225 5.631085 3.139502 39 H 4.690208 7.285585 3.373010 7.431036 4.278768 40 H 5.056183 8.516615 2.162688 9.988626 6.333083 41 H 5.781703 9.439968 2.145438 9.847570 5.540574 42 H 1.081155 6.947293 5.177275 8.208633 3.150458 43 H 7.614508 1.080677 9.826786 2.948097 8.471430 44 H 3.136616 8.483923 6.221284 8.504447 1.081485 45 H 9.030953 2.730616 11.354793 2.165193 9.457176 46 H 7.361721 4.041386 8.866226 2.147312 7.020401 47 H 10.763760 5.069863 13.207293 3.408714 10.810623 48 H 9.428552 5.899871 11.159329 3.409815 8.776434 26 27 28 29 30 26 C 0.000000 27 C 2.414972 0.000000 28 C 1.384963 2.789232 0.000000 29 C 2.790167 1.385876 2.427787 0.000000 30 C 2.412525 2.411832 1.403248 1.402076 0.000000 31 C 3.718245 3.718527 2.452935 2.452849 1.428669 32 H 6.807248 6.143903 8.075888 7.523141 8.394328 33 H 5.742541 4.967228 6.844992 6.206754 7.050054 34 H 7.091688 6.518781 8.311360 7.826886 8.641529 35 H 6.234573 4.694048 7.176500 5.880864 7.029740 36 H 7.688943 6.370970 8.749750 7.611803 8.721195 37 H 6.511366 5.555823 7.610566 6.807066 7.744532 38 H 6.958099 5.285266 7.814214 6.362989 7.559596 39 H 8.819194 7.034930 9.707155 8.112096 9.397350 40 H 11.156464 10.249552 12.394558 11.581563 12.594957 41 H 11.228059 9.502906 12.163828 10.584109 11.875725 42 H 9.191570 8.524432 10.307340 9.715288 10.550813 43 H 2.919985 4.321480 4.255292 5.321625 5.298776 44 H 9.630971 8.151439 10.341526 8.973423 10.043883 45 H 1.084914 3.404876 2.130540 3.874974 3.389026 46 H 3.393747 1.084109 3.873272 2.147094 3.397969 47 H 2.146734 3.873981 1.084758 3.410499 2.159781 48 H 3.875055 2.148301 3.410672 1.084895 2.158610 31 32 33 34 35 31 C 0.000000 32 H 9.794750 0.000000 33 H 8.367655 3.252921 0.000000 34 H 10.002793 2.606996 1.778999 0.000000 35 H 8.271881 3.059388 4.264534 4.748507 0.000000 36 H 10.000994 2.497331 4.716348 4.527612 1.776098 37 H 9.054092 2.474174 4.854768 4.877919 1.774199 38 H 8.727308 4.034588 2.600567 3.461023 3.491192 39 H 10.546765 4.317853 4.530197 4.581945 3.543638 40 H 13.952961 4.494719 6.149625 4.651108 6.439833 41 H 13.021176 5.804984 6.602468 6.117297 5.555263 42 H 11.821889 4.915622 3.580837 2.547154 6.846177 43 H 6.632999 5.144822 4.666809 5.397243 5.926029 44 H 11.021954 6.969031 4.766705 5.189894 7.121145 45 H 4.581489 6.837841 5.935305 7.104857 6.699727 46 H 4.597012 5.578986 4.488706 6.017679 3.836476 47 H 2.675963 8.952506 7.728335 9.147537 8.196009 48 H 2.675985 8.053265 6.703285 8.354182 6.097222 36 37 38 39 40 36 H 0.000000 37 H 1.772234 0.000000 38 H 3.988862 4.821436 0.000000 39 H 3.167625 4.709067 2.412601 0.000000 40 H 4.933742 6.134826 6.055859 4.951049 0.000000 41 H 4.519027 6.286301 4.768802 2.498857 4.300450 42 H 6.421166 7.187752 4.509308 5.360595 4.700677 43 H 6.816387 5.593811 6.667103 8.346250 9.356461 44 H 7.264823 8.338360 3.663415 4.662776 7.150738 45 H 7.998586 6.723922 7.478151 9.321878 11.192394 46 H 5.541578 4.944615 4.382077 6.019701 9.495720 47 H 9.734938 8.524127 8.841711 10.763561 13.296000 48 H 7.858395 7.220018 6.454981 8.088971 11.924788 41 42 43 44 45 41 H 0.000000 42 H 6.246017 0.000000 43 H 10.485235 7.609836 0.000000 44 H 5.807566 4.167615 9.291566 0.000000 45 H 11.664802 9.228636 2.258071 10.101186 0.000000 46 H 8.485629 7.978053 4.793507 7.405950 4.297933 47 H 13.214150 11.116507 4.703710 11.267162 2.452796 48 H 10.529281 10.125083 6.343381 8.946379 4.959838 46 47 48 46 H 0.000000 47 H 4.958027 0.000000 48 H 2.479629 4.306493 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740196 0.0624293 0.0594933 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.7636084896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000009 0.000093 -0.000106 Rot= 1.000000 -0.000032 -0.000000 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2970 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3540 234. Error on total polarization charges = 0.01023 SCF Done: E(RAPF) = -1794.20893540 A.U. after 7 cycles NFock= 7 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 0.000034050 -0.000001653 0.000078392 2 9 0.000002814 -0.000010525 0.000008596 3 9 0.000015616 0.000003633 -0.000001658 4 8 -0.000057328 0.000011475 0.000010542 5 7 0.000007821 -0.000038222 -0.000056026 6 7 -0.000035123 0.000012617 -0.000017924 7 7 0.000021516 0.000004580 0.000051621 8 7 -0.000036502 0.000045670 0.000044590 9 7 0.000036782 0.000028266 -0.000017198 10 6 0.000021206 0.000039434 -0.000049310 11 6 -0.000000003 -0.000014884 0.000028110 12 6 -0.000007360 -0.000009447 0.000030389 13 6 0.000008895 -0.000017057 0.000094328 14 6 0.000002439 0.000013875 0.000015114 15 6 0.000008466 0.000005134 -0.000096325 16 6 0.000020371 0.000023623 -0.000065175 17 6 -0.000027205 -0.000004567 -0.000031098 18 6 0.000047191 0.000011273 0.000022139 19 6 -0.000006682 -0.000005585 -0.000001085 20 6 0.000046893 0.000019209 -0.000011351 21 6 0.000004103 0.000021483 0.000008805 22 6 -0.000033335 -0.000025763 -0.000033998 23 6 -0.000042971 -0.000013052 0.000029302 24 6 -0.000029714 0.000001175 -0.000004937 25 6 0.000006682 -0.000046308 -0.000031085 26 6 -0.000021397 -0.000011209 0.000020818 27 6 0.000010015 -0.000015361 0.000011478 28 6 0.000050208 0.000011447 -0.000012112 29 6 -0.000008050 0.000013349 -0.000033829 30 6 0.000000196 0.000009256 0.000014382 31 6 -0.000047038 -0.000043147 0.000020674 32 1 -0.000018474 0.000011919 -0.000010157 33 1 -0.000002346 -0.000000792 0.000001494 34 1 0.000011908 -0.000001906 -0.000004941 35 1 0.000004262 -0.000000961 -0.000012444 36 1 0.000003166 -0.000000448 -0.000000545 37 1 0.000003138 0.000002411 -0.000002674 38 1 0.000018880 -0.000022578 0.000010469 39 1 -0.000005482 0.000004508 -0.000002195 40 1 0.000000927 0.000000851 -0.000000023 41 1 -0.000002101 0.000003244 0.000000810 42 1 0.000006830 -0.000014711 -0.000006902 43 1 -0.000008674 -0.000011702 0.000001161 44 1 -0.000000972 0.000001136 0.000010768 45 1 0.000006186 0.000009238 -0.000014722 46 1 -0.000001633 0.000002695 0.000000214 47 1 -0.000007901 -0.000001816 -0.000005633 48 1 -0.000000273 0.000000192 0.000009151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096325 RMS 0.000025125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063357 RMS 0.000012277 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.21D-07 DEPred=-3.54D-07 R= 9.05D-01 Trust test= 9.05D-01 RLast= 5.72D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00193 0.00342 0.00398 0.00691 0.00724 Eigenvalues --- 0.00957 0.01074 0.01276 0.01489 0.01614 Eigenvalues --- 0.01687 0.01746 0.01785 0.01870 0.02006 Eigenvalues --- 0.02058 0.02068 0.02128 0.02133 0.02157 Eigenvalues --- 0.02168 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02389 0.02497 0.02507 0.02686 Eigenvalues --- 0.02900 0.03799 0.04397 0.04803 0.04969 Eigenvalues --- 0.05403 0.05601 0.05673 0.05715 0.05871 Eigenvalues --- 0.06640 0.07744 0.08195 0.09341 0.12829 Eigenvalues --- 0.14651 0.15930 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16009 0.16036 0.16089 0.16253 0.16932 Eigenvalues --- 0.17154 0.18589 0.19082 0.21964 0.22276 Eigenvalues --- 0.22582 0.23117 0.23325 0.23609 0.24044 Eigenvalues --- 0.24182 0.24626 0.24719 0.24945 0.24996 Eigenvalues --- 0.24998 0.25145 0.25331 0.25725 0.25980 Eigenvalues --- 0.26720 0.27533 0.28531 0.29145 0.30618 Eigenvalues --- 0.31179 0.31788 0.33117 0.33615 0.34425 Eigenvalues --- 0.34448 0.34493 0.34561 0.34788 0.35084 Eigenvalues --- 0.35365 0.35399 0.35422 0.35475 0.35491 Eigenvalues --- 0.35528 0.35609 0.35837 0.35859 0.36005 Eigenvalues --- 0.36215 0.40057 0.41104 0.41575 0.42301 Eigenvalues --- 0.42819 0.42963 0.44592 0.45402 0.46195 Eigenvalues --- 0.46398 0.46639 0.47416 0.47462 0.47526 Eigenvalues --- 0.48027 0.48129 0.48835 0.49772 0.52085 Eigenvalues --- 0.52938 0.53774 0.55247 0.56541 0.60393 Eigenvalues --- 0.62644 0.65009 1.26044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.52156707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20041 0.17406 -0.19618 -0.26268 -0.02752 RFO-DIIS coefs: 0.03278 0.03633 0.01027 0.01326 0.01927 Iteration 1 RMS(Cart)= 0.00133005 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30684 0.00006 0.00021 0.00006 0.00027 3.30711 R2 3.23574 -0.00003 0.00008 -0.00015 -0.00007 3.23567 R3 2.55527 0.00001 0.00010 -0.00006 0.00004 2.55531 R4 2.53409 -0.00002 -0.00017 0.00009 -0.00008 2.53401 R5 2.65689 -0.00004 -0.00012 0.00002 -0.00010 2.65679 R6 1.84698 -0.00003 -0.00000 -0.00003 -0.00004 1.84695 R7 2.55389 -0.00004 -0.00001 -0.00006 -0.00007 2.55381 R8 2.73978 -0.00002 -0.00011 0.00006 -0.00005 2.73973 R9 2.53617 0.00002 0.00012 -0.00006 0.00006 2.53623 R10 2.45474 -0.00001 -0.00009 0.00006 -0.00004 2.45470 R11 2.60290 0.00003 0.00005 0.00003 0.00008 2.60298 R12 2.50147 -0.00000 -0.00001 0.00001 -0.00000 2.50146 R13 2.50268 0.00001 -0.00011 0.00011 0.00001 2.50268 R14 2.55766 0.00004 0.00003 0.00004 0.00007 2.55773 R15 2.19841 0.00005 0.00001 0.00003 0.00004 2.19845 R16 2.95196 -0.00001 0.00031 -0.00023 0.00008 2.95204 R17 2.92391 -0.00001 0.00006 -0.00006 -0.00000 2.92391 R18 2.90094 -0.00002 0.00019 -0.00020 -0.00000 2.90094 R19 2.89355 -0.00001 0.00009 -0.00012 -0.00003 2.89352 R20 2.84573 -0.00001 0.00001 -0.00004 -0.00003 2.84570 R21 2.06771 -0.00000 -0.00006 0.00004 -0.00002 2.06768 R22 2.06544 -0.00000 0.00001 -0.00001 -0.00000 2.06544 R23 2.05951 -0.00001 -0.00004 0.00001 -0.00003 2.05948 R24 2.63810 -0.00004 0.00001 -0.00010 -0.00009 2.63801 R25 2.63997 0.00003 0.00009 0.00000 0.00009 2.64007 R26 2.06159 0.00001 0.00000 0.00002 0.00002 2.06162 R27 2.06543 -0.00000 -0.00004 0.00001 -0.00002 2.06541 R28 2.06569 0.00000 -0.00003 0.00002 -0.00001 2.06568 R29 2.61785 0.00001 -0.00007 0.00006 -0.00001 2.61783 R30 2.63017 -0.00003 -0.00005 -0.00002 -0.00006 2.63011 R31 2.04866 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59603 -0.00000 -0.00005 0.00002 -0.00002 2.59601 R33 2.77831 -0.00001 0.00007 -0.00008 -0.00001 2.77831 R34 2.62136 -0.00001 0.00009 -0.00007 0.00002 2.62138 R35 2.04740 -0.00000 0.00002 -0.00002 0.00000 2.04741 R36 2.61961 0.00003 0.00004 0.00003 0.00007 2.61968 R37 2.04875 0.00000 0.00004 -0.00002 0.00001 2.04876 R38 2.04309 -0.00001 -0.00001 -0.00002 -0.00002 2.04306 R39 2.04218 -0.00000 0.00002 -0.00002 -0.00000 2.04218 R40 2.65245 0.00001 0.00002 0.00002 0.00004 2.65249 R41 2.65159 -0.00001 0.00016 -0.00012 0.00004 2.65163 R42 2.04371 -0.00000 -0.00001 -0.00000 -0.00001 2.04370 R43 2.61720 0.00003 -0.00006 0.00010 0.00004 2.61724 R44 2.05019 -0.00002 -0.00000 -0.00005 -0.00005 2.05014 R45 2.61893 0.00000 -0.00009 0.00006 -0.00003 2.61890 R46 2.04867 0.00000 -0.00004 0.00003 -0.00002 2.04865 R47 2.65175 -0.00001 0.00010 -0.00008 0.00001 2.65177 R48 2.04990 -0.00001 0.00002 -0.00004 -0.00002 2.04988 R49 2.64954 0.00001 0.00003 0.00000 0.00004 2.64957 R50 2.05015 -0.00001 0.00004 -0.00005 -0.00002 2.05014 R51 2.69979 -0.00002 -0.00007 0.00000 -0.00007 2.69973 A1 1.56322 -0.00001 -0.00003 -0.00004 -0.00007 1.56315 A2 1.86957 0.00000 -0.00003 0.00008 0.00004 1.86962 A3 2.09789 -0.00001 0.00002 0.00006 0.00009 2.09797 A4 1.91021 0.00000 0.00004 -0.00009 -0.00005 1.91017 A5 2.27469 0.00001 -0.00004 0.00003 -0.00001 2.27467 A6 1.95682 -0.00001 0.00009 -0.00010 -0.00001 1.95681 A7 1.79355 0.00000 -0.00001 0.00006 0.00005 1.79360 A8 1.79185 -0.00004 0.00010 -0.00017 -0.00007 1.79177 A9 1.87337 0.00001 0.00002 0.00005 0.00007 1.87345 A10 1.90466 0.00001 0.00001 0.00021 0.00022 1.90488 A11 1.93164 -0.00001 0.00004 -0.00005 -0.00001 1.93162 A12 1.91924 -0.00002 -0.00010 -0.00010 -0.00020 1.91904 A13 1.90835 0.00000 -0.00002 -0.00005 -0.00007 1.90827 A14 1.92589 0.00001 0.00005 -0.00006 -0.00001 1.92588 A15 1.94231 0.00002 0.00003 0.00004 0.00007 1.94237 A16 1.97228 -0.00001 -0.00004 -0.00001 -0.00004 1.97224 A17 1.85475 -0.00001 -0.00009 -0.00006 -0.00015 1.85460 A18 1.92007 -0.00002 -0.00003 -0.00009 -0.00012 1.91995 A19 1.89901 0.00000 0.00015 -0.00007 0.00008 1.89909 A20 1.87165 0.00002 -0.00001 0.00018 0.00017 1.87182 A21 1.94730 -0.00003 0.00002 -0.00008 -0.00006 1.94724 A22 1.89213 0.00000 0.00006 -0.00000 0.00005 1.89218 A23 1.87690 0.00002 -0.00007 0.00008 0.00001 1.87691 A24 1.89583 0.00001 -0.00001 0.00005 0.00004 1.89586 A25 1.94525 0.00001 -0.00005 0.00001 -0.00004 1.94521 A26 1.90544 -0.00001 0.00006 -0.00007 -0.00000 1.90544 A27 2.14807 0.00003 0.00013 -0.00000 0.00013 2.14819 A28 2.10603 -0.00002 -0.00006 -0.00000 -0.00007 2.10596 A29 2.02908 -0.00001 -0.00007 0.00000 -0.00006 2.02901 A30 1.92597 0.00001 -0.00008 0.00014 0.00006 1.92603 A31 1.93094 0.00000 0.00001 -0.00000 0.00000 1.93094 A32 1.91976 -0.00001 -0.00002 -0.00005 -0.00006 1.91970 A33 1.89946 -0.00000 0.00004 -0.00002 0.00002 1.89948 A34 1.89630 -0.00000 0.00005 -0.00006 -0.00001 1.89629 A35 1.89064 0.00000 0.00000 -0.00001 -0.00001 1.89063 A36 1.98168 0.00000 -0.00006 0.00006 -0.00000 1.98167 A37 2.10855 -0.00001 0.00011 -0.00012 -0.00001 2.10854 A38 2.19257 0.00001 -0.00005 0.00006 0.00001 2.19258 A39 2.08307 -0.00001 0.00005 -0.00007 -0.00002 2.08305 A40 2.04186 -0.00001 -0.00010 0.00004 -0.00005 2.04181 A41 2.15825 0.00002 0.00005 0.00003 0.00008 2.15832 A42 2.13455 0.00000 0.00003 -0.00001 0.00002 2.13458 A43 2.05642 0.00000 -0.00014 0.00014 -0.00000 2.05642 A44 2.09218 -0.00001 0.00011 -0.00013 -0.00002 2.09216 A45 2.00032 -0.00000 -0.00003 -0.00000 -0.00003 2.00029 A46 2.07739 -0.00000 0.00005 -0.00005 0.00000 2.07739 A47 2.20547 0.00001 -0.00003 0.00005 0.00003 2.20550 A48 2.04877 -0.00000 0.00003 -0.00003 0.00000 2.04877 A49 2.11048 0.00000 0.00005 -0.00003 0.00002 2.11050 A50 2.12394 0.00000 -0.00008 0.00006 -0.00003 2.12392 A51 2.06650 0.00000 0.00003 -0.00001 0.00002 2.06652 A52 2.12115 -0.00000 0.00007 -0.00005 0.00002 2.12117 A53 2.09554 -0.00000 -0.00010 0.00005 -0.00004 2.09549 A54 1.92713 0.00002 -0.00009 0.00015 0.00006 1.92719 A55 2.14429 -0.00002 -0.00002 -0.00013 -0.00015 2.14414 A56 2.21174 0.00001 0.00011 -0.00002 0.00009 2.21183 A57 1.92272 0.00003 0.00003 0.00008 0.00011 1.92283 A58 2.10639 -0.00002 0.00004 -0.00016 -0.00012 2.10628 A59 2.25407 -0.00000 -0.00007 0.00008 0.00001 2.25407 A60 2.06895 0.00001 0.00004 0.00002 0.00006 2.06901 A61 2.08502 -0.00000 0.00004 -0.00003 0.00000 2.08502 A62 2.12922 -0.00001 -0.00007 0.00001 -0.00006 2.12916 A63 2.12517 0.00001 -0.00010 0.00012 0.00002 2.12519 A64 2.08587 -0.00001 0.00002 -0.00004 -0.00002 2.08585 A65 2.07214 -0.00000 0.00008 -0.00007 0.00000 2.07214 A66 2.00200 0.00002 -0.00004 0.00005 0.00001 2.00201 A67 2.12290 -0.00001 -0.00002 0.00002 -0.00001 2.12289 A68 2.15827 -0.00001 0.00006 -0.00007 -0.00000 2.15827 A69 2.10985 0.00000 -0.00004 0.00004 -0.00001 2.10984 A70 2.10127 0.00001 0.00003 0.00003 0.00006 2.10132 A71 2.07205 -0.00001 0.00001 -0.00006 -0.00005 2.07200 A72 2.11044 0.00001 -0.00005 0.00007 0.00003 2.11047 A73 2.07387 -0.00001 -0.00004 0.00000 -0.00004 2.07383 A74 2.09887 -0.00000 0.00009 -0.00008 0.00002 2.09889 A75 2.09131 -0.00001 -0.00003 -0.00002 -0.00005 2.09126 A76 2.09874 0.00000 0.00001 -0.00000 0.00001 2.09875 A77 2.09313 0.00001 0.00002 0.00002 0.00004 2.09317 A78 2.09064 -0.00001 -0.00003 -0.00002 -0.00005 2.09059 A79 2.09978 0.00000 0.00001 0.00001 0.00003 2.09981 A80 2.09276 0.00000 0.00002 0.00001 0.00003 2.09278 A81 2.09198 0.00001 0.00008 -0.00000 0.00007 2.09206 A82 2.09495 -0.00001 -0.00007 0.00001 -0.00006 2.09488 A83 2.09626 -0.00000 -0.00000 -0.00001 -0.00001 2.09625 A84 3.14140 0.00000 0.00049 -0.00035 0.00014 3.14154 A85 3.14162 -0.00002 0.00011 -0.00094 -0.00083 3.14078 D1 0.00688 -0.00001 0.00001 -0.00011 -0.00011 0.00677 D2 3.11996 -0.00000 -0.00017 0.00003 -0.00014 3.11981 D3 -0.00449 0.00001 -0.00005 0.00022 0.00017 -0.00432 D4 3.13248 0.00000 0.00023 0.00003 0.00026 3.13274 D5 -2.80542 0.00002 -0.00021 0.00039 0.00018 -2.80524 D6 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0.00559 0.00002 0.00004 0.00024 0.00028 0.00587 D25 -3.14037 0.00000 0.00014 -0.00009 0.00004 -3.14033 D26 0.00688 0.00000 -0.00010 0.00017 0.00007 0.00695 D27 3.14101 0.00001 0.00010 0.00014 0.00024 3.14125 D28 -0.00791 -0.00001 0.00004 -0.00026 -0.00023 -0.00814 D29 3.13815 0.00000 -0.00006 0.00008 0.00002 3.13817 D30 -0.92335 0.00001 -0.00018 0.00013 -0.00006 -0.92341 D31 1.24715 -0.00000 -0.00023 0.00004 -0.00019 1.24696 D32 -2.98808 0.00001 -0.00032 0.00022 -0.00010 -2.98818 D33 -2.99325 0.00000 -0.00015 -0.00011 -0.00026 -2.99351 D34 -0.82275 -0.00001 -0.00019 -0.00020 -0.00039 -0.82314 D35 1.22521 -0.00000 -0.00029 -0.00001 -0.00030 1.22491 D36 1.17283 0.00000 -0.00014 0.00007 -0.00007 1.17276 D37 -2.93985 -0.00001 -0.00018 -0.00003 -0.00021 -2.94006 D38 -0.89189 -0.00000 -0.00027 0.00016 -0.00011 -0.89201 D39 1.15836 -0.00001 0.00024 -0.00022 0.00003 1.15838 D40 -0.92638 -0.00000 0.00017 -0.00020 -0.00003 -0.92641 D41 -3.02634 -0.00000 0.00013 -0.00016 -0.00003 -3.02637 D42 -3.07428 -0.00000 0.00021 -0.00008 0.00013 -3.07415 D43 1.12417 0.00000 0.00014 -0.00006 0.00008 1.12424 D44 -0.97579 0.00000 0.00010 -0.00002 0.00008 -0.97571 D45 -0.96772 -0.00001 0.00015 -0.00025 -0.00009 -0.96781 D46 -3.05245 0.00000 0.00008 -0.00023 -0.00015 -3.05260 D47 1.13077 -0.00000 0.00004 -0.00019 -0.00015 1.13063 D48 -3.09810 -0.00000 0.00079 -0.00047 0.00033 -3.09777 D49 0.04879 -0.00000 0.00060 -0.00016 0.00044 0.04923 D50 1.12501 -0.00001 0.00076 -0.00047 0.00029 1.12530 D51 -2.01128 -0.00001 0.00057 -0.00016 0.00041 -2.01088 D52 -0.98806 0.00001 0.00086 -0.00027 0.00059 -0.98747 D53 2.15883 0.00001 0.00067 0.00003 0.00071 2.15954 D54 1.12777 0.00000 0.00033 -0.00042 -0.00008 1.12768 D55 -0.97535 -0.00000 0.00033 -0.00047 -0.00015 -0.97550 D56 -3.06344 -0.00000 0.00033 -0.00043 -0.00010 -3.06354 D57 -1.07191 0.00000 0.00038 -0.00037 0.00001 -1.07190 D58 3.10816 0.00000 0.00037 -0.00043 -0.00005 3.10811 D59 1.02007 0.00000 0.00038 -0.00039 -0.00001 1.02006 D60 -3.11753 -0.00000 0.00032 -0.00050 -0.00018 -3.11771 D61 1.06254 -0.00001 0.00032 -0.00056 -0.00024 1.06229 D62 -1.02556 -0.00001 0.00032 -0.00052 -0.00019 -1.02575 D63 1.93123 -0.00001 -0.00019 0.00015 -0.00004 1.93119 D64 -1.24252 -0.00000 -0.00039 0.00031 -0.00008 -1.24261 D65 -2.16935 0.00000 -0.00020 0.00013 -0.00007 -2.16942 D66 0.94008 0.00001 -0.00041 0.00029 -0.00012 0.93996 D67 -0.10676 0.00000 -0.00005 0.00011 0.00006 -0.10670 D68 3.00267 0.00001 -0.00025 0.00027 0.00001 3.00268 D69 -0.00085 -0.00000 0.00005 -0.00002 0.00003 -0.00082 D70 -3.14148 0.00000 -0.00004 0.00015 0.00011 -3.14137 D71 3.13566 -0.00000 0.00024 -0.00031 -0.00008 3.13558 D72 -0.00497 -0.00000 0.00015 -0.00014 0.00000 -0.00496 D73 3.14087 -0.00000 0.00002 -0.00010 -0.00007 3.14079 D74 0.00771 -0.00000 -0.00002 -0.00009 -0.00011 0.00761 D75 0.00422 0.00000 -0.00016 0.00019 0.00003 0.00426 D76 -3.12893 0.00000 -0.00020 0.00020 0.00000 -3.12893 D77 -3.13850 0.00000 -0.00013 0.00019 0.00005 -3.13845 D78 0.00306 0.00000 -0.00009 0.00017 0.00007 0.00313 D79 0.00215 -0.00000 -0.00004 0.00002 -0.00003 0.00212 D80 -3.13947 -0.00000 -0.00001 -0.00000 -0.00001 -3.13948 D81 -0.00079 -0.00000 0.00007 -0.00012 -0.00005 -0.00084 D82 -3.14100 -0.00000 0.00003 -0.00003 0.00001 -3.14099 D83 3.13220 -0.00000 0.00011 -0.00012 -0.00002 3.13219 D84 -0.00801 0.00000 0.00007 -0.00003 0.00004 -0.00797 D85 0.00157 -0.00001 0.00008 -0.00028 -0.00020 0.00136 D86 -3.13490 -0.00000 -0.00023 -0.00007 -0.00031 -3.13521 D87 3.13901 -0.00000 0.00011 -0.00011 -0.00001 3.13900 D88 0.00254 -0.00000 -0.00021 0.00010 -0.00011 0.00243 D89 -3.04671 -0.00001 -0.00122 -0.00065 -0.00187 -3.04857 D90 0.09541 -0.00001 -0.00120 -0.00078 -0.00198 0.09343 D91 0.09921 -0.00001 -0.00124 -0.00083 -0.00207 0.09714 D92 -3.04187 -0.00002 -0.00123 -0.00095 -0.00218 -3.04405 D93 -3.14144 -0.00000 -0.00001 -0.00005 -0.00005 -3.14149 D94 0.00166 0.00000 -0.00005 0.00006 0.00001 0.00167 D95 0.00017 -0.00000 -0.00004 -0.00002 -0.00007 0.00011 D96 -3.13991 0.00000 -0.00009 0.00008 -0.00001 -3.13991 D97 3.14081 0.00000 -0.00001 0.00009 0.00009 3.14090 D98 -0.00231 0.00000 0.00004 -0.00002 0.00003 -0.00228 D99 -0.00214 0.00000 0.00003 0.00000 0.00003 -0.00211 D100 3.13792 -0.00000 0.00008 -0.00011 -0.00003 3.13790 D101 -3.13654 -0.00000 -0.00006 -0.00013 -0.00019 -3.13673 D102 0.01219 -0.00000 -0.00015 -0.00020 -0.00035 0.01184 D103 0.00453 -0.00000 -0.00008 -0.00000 -0.00008 0.00445 D104 -3.12991 -0.00000 -0.00016 -0.00008 -0.00024 -3.13016 D105 3.13753 0.00000 0.00004 0.00012 0.00016 3.13769 D106 -0.00210 0.00000 0.00002 0.00012 0.00014 -0.00195 D107 -0.00356 0.00000 0.00006 -0.00000 0.00005 -0.00350 D108 3.14000 0.00000 0.00004 0.00000 0.00004 3.14004 D109 -0.00240 -0.00000 0.00005 -0.00002 0.00003 -0.00236 D110 -3.14056 0.00000 -0.00001 0.00000 -0.00001 -3.14057 D111 3.13217 0.00000 0.00014 0.00005 0.00019 3.13236 D112 -0.00599 0.00000 0.00008 0.00007 0.00015 -0.00584 D113 0.00046 0.00000 -0.00001 0.00003 0.00002 0.00048 D114 -3.13980 -0.00000 -0.00001 -0.00002 -0.00003 -3.13984 D115 3.14006 0.00000 0.00001 0.00003 0.00003 3.14010 D116 -0.00020 -0.00000 0.00001 -0.00003 -0.00002 -0.00022 D117 -0.00078 0.00000 -0.00001 0.00005 0.00004 -0.00074 D118 -3.14106 0.00000 -0.00006 0.00010 0.00004 -3.14102 D119 3.13739 0.00000 0.00005 0.00003 0.00008 3.13747 D120 -0.00289 0.00000 0.00000 0.00008 0.00008 -0.00280 D121 0.00174 -0.00000 -0.00001 -0.00006 -0.00007 0.00168 D122 -3.14116 -0.00000 0.00004 -0.00011 -0.00007 -3.14123 D123 -3.14117 -0.00000 -0.00002 0.00000 -0.00001 -3.14119 D124 -0.00090 -0.00000 0.00003 -0.00005 -0.00002 -0.00091 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.008323 0.000006 NO RMS Displacement 0.001330 0.000004 NO Predicted change in Energy=-1.618060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751593 -1.705416 2.573943 2 9 0 -3.570796 -1.125522 1.739240 3 9 0 -7.009212 -1.119736 -1.433992 4 8 0 -0.870942 0.276937 -1.261881 5 7 0 -2.126938 2.043981 0.714055 6 7 0 1.549065 -1.020088 0.237213 7 7 0 -1.819615 2.737443 -0.404425 8 7 0 -3.478867 3.766688 0.722266 9 7 0 8.651137 0.951638 -1.668376 10 6 0 -1.559881 -0.213539 -0.138765 11 6 0 -0.887539 -1.564041 0.266721 12 6 0 -1.435553 0.806443 1.018043 13 6 0 -3.037010 -0.461894 -0.474885 14 6 0 -0.806306 -2.524012 -0.923398 15 6 0 0.477522 -1.382153 0.875988 16 6 0 -3.969217 -0.901584 0.466607 17 6 0 -3.516746 -0.258252 -1.771098 18 6 0 2.651665 -0.968913 1.061220 19 6 0 -5.304454 -1.129734 0.176536 20 6 0 -4.848403 -0.473655 -2.113705 21 6 0 -3.117221 2.669301 1.369486 22 6 0 2.404697 -1.309128 2.369058 23 6 0 -5.721335 -0.906285 -1.127510 24 6 0 3.947249 -0.565879 0.495038 25 6 0 -2.660616 3.758514 -0.355852 26 6 0 5.127741 -0.599492 1.253658 27 6 0 4.014601 -0.134269 -0.838415 28 6 0 6.337693 -0.210230 0.703505 29 6 0 5.219583 0.256653 -1.400388 30 6 0 6.390889 0.221832 -0.630519 31 6 0 7.636723 0.623692 -1.202708 32 1 0 -1.528989 -2.007289 1.034368 33 1 0 -0.377221 1.031289 1.172938 34 1 0 -1.857078 0.413398 1.943009 35 1 0 -0.151893 -2.116725 -1.695443 36 1 0 -1.797622 -2.690023 -1.352713 37 1 0 -0.406342 -3.488255 -0.599114 38 1 0 -1.068612 1.231934 -1.326259 39 1 0 -2.811679 0.071751 -2.525587 40 1 0 -5.990603 -1.469348 0.943157 41 1 0 -5.207242 -0.312167 -3.123930 42 1 0 -3.530523 2.300377 2.297895 43 1 0 3.087818 -1.343671 3.205724 44 1 0 -2.674513 4.518968 -1.124695 45 1 0 5.108661 -0.938634 2.283999 46 1 0 3.104033 -0.109080 -1.426214 47 1 0 7.243899 -0.241222 1.298911 48 1 0 5.259998 0.590215 -2.431932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440276 0.000000 3 F 8.754237 4.678904 0.000000 4 O 4.612579 4.273504 6.297514 0.000000 5 N 5.079676 3.630632 6.201598 2.933308 0.000000 6 N 2.562410 5.336682 8.720490 3.128256 4.809251 7 N 5.934710 4.752308 6.547499 2.772959 1.351419 8 N 7.160267 4.997640 6.402337 4.787115 2.189862 9 N 9.352005 12.856986 15.798482 9.554603 11.092163 10 C 3.863599 2.898689 5.673976 1.405914 2.478962 11 C 2.833728 3.092002 6.369043 2.392927 3.841099 12 C 3.676121 2.968481 6.386573 2.407741 1.449801 13 C 5.019484 2.372273 4.138964 2.420142 2.919114 14 C 3.915169 4.085073 6.380340 2.822068 5.029104 15 C 1.750048 4.147281 7.839391 3.023477 4.306719 16 C 5.231927 1.352214 3.591857 3.738435 3.483042 17 C 6.260382 3.616290 3.612909 2.747000 3.661670 18 C 2.537921 6.261251 9.979047 4.399738 5.659779 19 C 6.538706 2.334016 2.345229 4.868655 4.523053 20 C 7.406162 4.111252 2.355530 4.136326 4.662735 21 C 5.962935 3.839679 6.112600 4.206337 1.342116 22 C 1.712242 6.011397 10.154838 5.140926 5.875210 23 C 7.499212 3.590424 1.340939 4.994436 5.001512 24 C 3.979021 7.640827 11.138758 5.197313 6.614762 25 C 7.076821 5.391813 6.623443 4.018109 2.090247 26 C 4.702859 8.727946 12.441854 6.563555 7.740122 27 C 4.975933 8.072492 11.083785 4.921071 6.698763 28 C 6.077716 10.004432 13.547544 7.487622 8.759655 29 C 6.293485 9.436018 12.306055 6.092133 7.850909 30 C 6.766426 10.327937 13.491036 7.289433 8.813709 31 C 8.191023 11.718503 14.751151 8.514934 10.050884 32 H 2.768118 2.333095 6.075639 3.305068 4.107668 33 H 3.275147 3.895055 7.443540 2.596373 2.073072 34 H 3.419446 2.312278 6.348159 3.355951 2.059601 35 H 4.383278 4.946558 6.934347 2.536657 5.197881 36 H 4.783992 3.892555 5.443627 3.109636 5.175981 37 H 3.819374 4.589572 7.064332 3.851205 5.940581 38 H 5.210830 4.606062 6.390045 0.977362 2.437695 39 H 6.469965 4.494271 4.497833 2.324977 3.854069 40 H 6.940634 2.570492 2.609718 5.841459 5.227225 41 H 8.361496 5.195183 2.599067 4.755815 5.456174 42 H 5.870188 3.471384 6.142103 4.882591 2.131746 43 H 2.447030 6.821679 11.114276 6.185276 6.699125 44 H 8.010061 6.392630 7.119006 4.611563 3.131517 45 H 4.433516 8.698544 12.676715 7.057374 7.982143 46 H 4.907496 7.456983 10.163621 3.997053 6.048097 47 H 6.776401 10.859720 14.539316 8.525068 9.663167 48 H 7.117192 9.915914 12.427925 6.249447 8.159503 6 7 8 9 10 6 N 0.000000 7 N 5.087115 0.000000 8 N 6.959066 2.254306 0.000000 9 N 7.613042 10.696884 12.679774 0.000000 10 C 3.233794 2.974278 4.501787 10.390488 0.000000 11 C 2.496757 4.452187 5.944676 10.052840 1.562152 12 C 3.585227 2.428925 3.609109 10.439312 1.547264 13 C 4.674478 3.423853 4.416935 11.833650 1.535111 14 C 3.025984 5.383218 7.030199 10.103384 2.553784 15 C 1.298972 4.887470 6.495167 8.872899 2.558592 16 C 5.524319 4.315321 4.700911 12.933133 2.577747 17 C 5.502376 3.704353 4.734812 12.228318 2.548692 18 C 1.377437 5.989786 7.753982 6.865338 4.443836 19 C 6.854664 5.238003 5.254097 14.230050 3.867901 20 C 6.837616 4.733534 5.281938 13.581876 3.844791 21 C 6.055399 2.198905 1.324363 12.274902 3.607062 22 C 2.315257 6.473929 7.943057 7.773670 4.817403 23 C 7.398252 5.387302 5.503364 14.502151 4.333037 24 C 2.454397 6.706541 8.600579 5.395348 5.554667 25 C 6.395949 1.323717 1.353492 11.728470 4.127462 26 C 3.743926 7.883535 9.665381 4.833074 6.841936 27 C 2.832052 6.517143 8.590998 4.833787 5.618776 28 C 4.878961 8.744024 10.591556 3.511094 7.942362 29 C 4.217168 7.529713 9.617122 3.511465 6.911867 30 C 5.073321 8.590215 10.573935 2.592004 7.977851 31 C 6.467996 9.722527 11.710691 1.163370 9.295723 32 H 3.329330 4.966595 6.102314 10.940522 2.143533 33 H 2.965519 2.734874 4.160014 9.465234 2.160751 34 H 4.070188 3.303488 3.919817 11.124494 2.194348 35 H 2.798398 5.292539 7.178344 9.322495 2.833337 36 H 4.064094 5.509729 6.987219 11.069684 2.768242 37 H 3.258053 6.387061 7.988783 10.143663 3.502333 38 H 3.790551 1.918421 4.053488 9.729806 1.934135 39 H 5.276482 3.548159 4.964499 11.528450 2.710223 40 H 7.585960 6.075377 5.811513 15.068571 4.730635 41 H 7.579322 5.307715 5.866648 13.991801 4.714252 42 H 6.408909 3.228121 2.152984 12.881896 4.017527 43 H 3.359245 7.332910 8.683587 7.744405 5.836430 44 H 7.097502 2.103205 2.150389 11.886622 4.960955 45 H 4.106908 8.291090 9.915881 5.634140 7.131971 46 H 2.452519 5.778327 7.935497 5.652798 4.839476 47 H 5.845081 9.691290 11.461831 3.493999 8.920439 48 H 4.846487 7.670874 9.818692 3.494777 7.239847 11 12 13 14 15 11 C 0.000000 12 C 2.546370 0.000000 13 C 2.526842 2.530253 0.000000 14 C 1.531185 3.906031 3.070755 0.000000 15 C 1.505882 2.910324 3.876038 2.487941 0.000000 16 C 3.158408 3.104979 1.395975 3.816857 4.491328 17 C 3.573587 3.639265 1.397063 3.633008 4.921828 18 C 3.675782 4.456356 5.914196 4.279557 2.220805 19 C 4.439132 4.407416 2.451869 4.836032 5.829597 20 C 4.748032 4.805626 2.442747 4.686079 6.174877 21 C 4.910067 2.534119 3.634904 6.129287 5.438750 22 C 3.914539 4.587853 6.198225 4.756759 2.438974 23 C 5.073668 5.089673 2.798036 5.178438 6.531944 24 C 4.942027 5.579548 7.052052 5.333154 3.584749 25 C 5.644554 3.478949 4.238831 6.575006 6.147502 26 C 6.171547 6.716323 8.346853 6.607289 4.730721 27 C 5.224610 5.833999 7.068572 5.381379 4.123993 28 C 7.363937 7.845757 9.451825 7.683562 5.978692 29 C 6.587194 7.102247 8.339316 6.653642 5.509511 30 C 7.547841 8.019521 9.453940 7.708765 6.309535 31 C 8.922357 9.341912 10.753456 9.015032 7.720010 32 H 1.094170 2.815330 2.634429 2.149912 2.107597 33 H 2.795960 1.092984 3.466900 4.149567 2.577492 34 H 2.767709 1.089830 2.829239 4.236602 3.132554 35 H 2.167193 4.189953 3.542898 1.090960 2.747366 36 H 2.172246 4.239912 2.696520 1.092968 3.442951 37 H 2.164213 4.703074 4.011820 1.093113 2.718972 38 H 3.223019 2.410693 2.732852 3.786586 3.751515 39 H 3.764985 3.871797 2.130946 3.650550 4.950090 40 H 5.148572 5.092477 3.427757 5.610105 6.469062 41 H 5.632365 5.712519 3.427793 5.394705 7.032834 42 H 5.103407 2.873806 3.944872 6.408809 5.625591 43 H 4.948714 5.465329 7.199857 5.797160 3.498971 44 H 6.490941 4.461971 5.036134 7.289327 6.982927 45 H 6.357276 6.890187 8.613401 6.912862 4.860726 46 H 4.573356 5.236450 6.224300 4.623361 3.717446 47 H 8.302744 8.746964 10.435140 8.657690 6.874914 48 H 7.050941 7.535216 8.589372 6.983848 6.140411 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647870 6.824687 0.000000 19 C 1.385299 2.783642 8.006770 0.000000 20 C 2.759366 1.391793 8.159439 2.425618 0.000000 21 C 3.780517 4.312013 6.827275 4.543103 5.000778 22 C 6.664247 7.301282 1.373747 8.016879 8.567417 23 C 2.368787 2.386287 8.654571 1.387175 1.386275 24 C 7.923631 7.806486 1.470216 9.274340 9.174831 25 C 4.909724 4.343994 7.250999 5.582856 5.078161 26 C 9.135937 9.164755 2.510867 10.501049 10.529882 27 C 8.126081 7.589891 2.482506 9.426869 8.960713 28 C 10.332787 10.160508 3.780259 11.690285 11.538406 29 C 9.447816 8.759337 3.762410 10.731454 10.119610 30 C 10.478432 9.984619 4.273365 11.800810 11.358047 31 C 11.824167 11.202712 5.701979 13.132056 12.566323 32 H 2.738548 3.857583 4.307762 3.969901 4.825029 33 H 4.139726 4.492981 3.631452 5.471788 5.749639 34 H 2.893108 4.123131 4.797614 4.169663 5.117794 35 H 4.552252 3.844722 4.095925 5.570220 4.993178 36 H 3.350263 3.007315 5.346536 4.131704 3.846902 37 H 4.529978 4.634768 4.295951 5.491425 5.577965 38 H 4.022409 2.900327 4.938041 5.077226 4.220892 39 H 3.352686 1.084101 6.617877 3.867682 2.148339 40 H 2.153011 3.867028 8.657550 1.083442 3.411807 41 H 3.843446 2.165834 8.928002 3.401609 1.084158 42 H 3.714650 4.806608 7.101907 4.405980 5.375340 43 H 7.582872 8.340693 2.220264 8.924796 9.593584 44 H 5.795764 4.893773 7.953819 6.365345 5.534458 45 H 9.258086 9.555332 2.744619 10.625953 10.894913 46 H 7.364896 6.631433 2.670445 8.620510 7.990419 47 H 11.263338 11.190028 4.655604 12.629741 12.566772 48 H 9.788024 8.842388 4.629945 11.016805 10.169212 21 22 23 24 25 21 C 0.000000 22 C 6.878853 0.000000 23 C 5.079490 8.855545 0.000000 24 C 7.819066 2.538471 9.809692 0.000000 25 C 2.090852 7.665736 5.632389 7.942812 0.000000 26 C 8.870052 3.026990 11.111550 1.403637 9.068695 27 C 7.974817 3.776237 9.770774 1.403182 7.742424 28 C 9.906090 4.410227 12.217089 2.425730 9.891548 29 C 9.110180 4.958223 11.005934 2.426527 8.686289 30 C 10.019695 5.218336 12.174795 2.803345 9.721795 31 C 11.244911 6.623247 13.445602 4.231979 10.797197 32 H 4.950281 4.212210 4.843727 5.688384 6.038027 33 H 3.198330 3.827182 6.132358 4.659564 3.871543 34 H 2.646883 4.616420 5.109025 6.061832 4.137660 35 H 6.410383 4.869141 5.727688 4.899621 6.527375 36 H 6.154191 5.780825 4.316012 6.397633 6.581953 37 H 7.009975 4.632556 5.932531 5.356417 7.593193 38 H 3.678296 5.672410 5.124384 5.630996 3.140027 39 H 4.691718 7.285256 3.373021 7.430602 4.280513 40 H 5.056333 8.517037 2.162685 9.988892 6.332991 41 H 5.783435 9.439728 2.145451 9.847132 5.542382 42 H 1.081142 6.946973 5.178392 8.208703 3.150441 43 H 7.614344 1.080675 9.826974 2.948118 8.471222 44 H 3.136589 8.483595 6.222258 8.504524 1.081482 45 H 9.028769 2.730553 11.354658 2.165227 9.454822 46 H 7.364736 4.041444 8.866334 2.147297 7.023897 47 H 10.762386 5.069864 13.207087 3.408742 10.809049 48 H 9.431394 5.899979 11.159333 3.409841 8.779769 26 27 28 29 30 26 C 0.000000 27 C 2.415012 0.000000 28 C 1.384983 2.789273 0.000000 29 C 2.790229 1.385863 2.427862 0.000000 30 C 2.412517 2.411799 1.403256 1.402095 0.000000 31 C 3.718186 3.718466 2.452866 2.452828 1.428634 32 H 6.807498 6.143851 8.076111 7.523077 8.394361 33 H 5.742000 4.969121 6.844838 6.208565 7.050886 34 H 7.091462 6.520189 8.311410 7.828282 8.642262 35 H 6.234880 4.693005 7.176656 5.879858 7.029289 36 H 7.689222 6.370111 8.749900 7.610935 8.720790 37 H 6.511819 5.554388 7.610800 6.805689 7.743906 38 H 6.957362 5.286166 7.813650 6.363809 7.559664 39 H 8.818597 7.034706 9.706573 8.111808 9.396865 40 H 11.156641 10.249904 12.394745 11.581863 12.595153 41 H 11.227542 9.502505 12.163271 10.583611 11.875138 42 H 9.190496 8.526010 10.306644 9.716917 10.551321 43 H 2.919871 4.321648 4.255288 5.321816 5.298852 44 H 9.629660 8.153454 10.340574 8.975527 10.044456 45 H 1.084889 3.404914 2.130506 3.875013 3.388983 46 H 3.393761 1.084101 3.873305 2.147086 3.397949 47 H 2.146749 3.874013 1.084749 3.410565 2.159802 48 H 3.875109 2.148299 3.410733 1.084887 2.158636 31 32 33 34 35 31 C 0.000000 32 H 9.794736 0.000000 33 H 8.368580 3.252495 0.000000 34 H 10.003600 2.606338 1.778981 0.000000 35 H 8.271349 3.059451 4.264783 4.748423 0.000000 36 H 10.000504 2.497288 4.716419 4.527311 1.776108 37 H 9.053361 2.474239 4.854615 4.877491 1.774198 38 H 8.727433 4.034485 2.600820 3.461184 3.491445 39 H 10.546268 4.317520 4.530606 4.582177 3.543025 40 H 13.953121 4.494853 6.149475 4.650857 6.439864 41 H 13.020537 5.804690 6.602806 6.117509 5.554598 42 H 11.822559 4.915143 3.580423 2.546970 6.846364 43 H 6.633048 5.144909 4.666814 5.397567 5.925773 44 H 11.022743 6.968916 4.766610 5.189866 7.121923 45 H 4.581385 6.838274 5.933798 7.103927 6.700544 46 H 4.596977 5.578759 4.491677 6.019740 3.834602 47 H 2.675908 8.952795 7.727654 9.147195 8.196427 48 H 2.675992 8.053111 6.705809 8.356084 6.095777 36 37 38 39 40 36 H 0.000000 37 H 1.772215 0.000000 38 H 3.989223 4.821569 0.000000 39 H 3.167228 4.708565 2.413026 0.000000 40 H 4.933777 6.135027 6.055838 4.951033 0.000000 41 H 4.518508 6.285767 4.769080 2.498826 4.300455 42 H 6.421369 7.187589 4.509664 5.361856 4.700866 43 H 6.816124 5.593317 6.666973 8.345982 9.356962 44 H 7.265705 8.338852 3.663896 4.664660 7.150691 45 H 7.999362 6.725189 7.476900 9.321201 11.192550 46 H 5.540116 4.942231 4.383980 6.019715 9.496139 47 H 9.735340 8.524783 8.840789 10.762871 13.296124 48 H 7.857142 7.218071 6.456441 8.088853 11.925144 41 42 43 44 45 41 H 0.000000 42 H 6.247637 0.000000 43 H 10.485063 7.609579 0.000000 44 H 5.809606 4.167615 9.291260 0.000000 45 H 11.664305 9.226424 2.257750 10.098634 0.000000 46 H 8.485327 7.980715 4.793675 7.409544 4.297950 47 H 13.213534 11.115120 4.703652 11.265353 2.452759 48 H 10.528831 10.127645 6.343614 8.949885 4.959868 46 47 48 46 H 0.000000 47 H 4.958050 0.000000 48 H 2.479651 4.306546 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739755 0.0624240 0.0594965 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.7242743469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000038 0.000047 -0.000036 Rot= 1.000000 -0.000034 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1451 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3164. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1640 1443. Error on total polarization charges = 0.01024 SCF Done: E(RAPF) = -1794.20893556 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015893 -0.000005301 0.000014381 2 9 -0.000000085 -0.000012984 0.000003619 3 9 -0.000011510 0.000001691 -0.000004370 4 8 -0.000034851 0.000023037 0.000011117 5 7 -0.000013404 0.000028506 -0.000009607 6 7 -0.000018848 0.000011725 0.000007562 7 7 0.000019403 -0.000006497 0.000003286 8 7 -0.000026351 0.000000526 0.000011133 9 7 0.000004103 -0.000015962 -0.000002601 10 6 0.000004660 -0.000006655 -0.000005177 11 6 0.000002922 0.000017437 -0.000003148 12 6 -0.000005577 -0.000007780 -0.000013122 13 6 0.000003731 -0.000001441 0.000026856 14 6 -0.000000359 0.000009163 0.000012983 15 6 0.000004093 -0.000003666 -0.000038228 16 6 0.000023785 0.000007027 -0.000022477 17 6 -0.000002748 0.000001100 -0.000004477 18 6 0.000031927 0.000004298 0.000005525 19 6 -0.000031794 -0.000001437 -0.000022630 20 6 0.000009247 0.000005688 -0.000005649 21 6 0.000016567 -0.000001117 0.000010365 22 6 -0.000016668 -0.000011202 -0.000014310 23 6 0.000012350 -0.000005742 0.000032447 24 6 -0.000014510 -0.000007247 -0.000011054 25 6 0.000023445 -0.000026036 0.000002139 26 6 -0.000015837 0.000005621 -0.000006711 27 6 0.000001867 -0.000015367 0.000030750 28 6 0.000008782 0.000003414 -0.000024037 29 6 0.000007657 0.000004231 -0.000009151 30 6 0.000000404 -0.000019544 0.000014550 31 6 -0.000000733 0.000039489 -0.000003861 32 1 -0.000009820 -0.000003413 0.000001113 33 1 -0.000000331 0.000004877 -0.000001259 34 1 0.000009974 -0.000003247 0.000001172 35 1 -0.000000889 0.000000150 -0.000003880 36 1 -0.000004118 -0.000001760 -0.000006166 37 1 0.000004603 -0.000003094 -0.000006270 38 1 0.000009687 -0.000013927 0.000012720 39 1 -0.000002948 0.000005720 -0.000000138 40 1 0.000005089 0.000000460 0.000000841 41 1 0.000001610 0.000003644 0.000004443 42 1 -0.000000555 -0.000004515 0.000006567 43 1 -0.000004257 -0.000007531 -0.000001229 44 1 -0.000002686 0.000002349 0.000008728 45 1 0.000003157 0.000002615 0.000000736 46 1 -0.000005083 0.000003661 -0.000003770 47 1 -0.000002456 -0.000001890 -0.000004578 48 1 0.000001460 0.000000924 0.000004865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039489 RMS 0.000012517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034568 RMS 0.000008368 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.57D-07 DEPred=-1.62D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 5.04D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00338 0.00401 0.00663 0.00705 Eigenvalues --- 0.00850 0.00994 0.01278 0.01489 0.01638 Eigenvalues --- 0.01706 0.01735 0.01794 0.01969 0.02051 Eigenvalues --- 0.02060 0.02124 0.02132 0.02155 0.02167 Eigenvalues --- 0.02169 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02216 0.02231 0.02245 0.02262 0.02272 Eigenvalues --- 0.02289 0.02399 0.02502 0.02507 0.02845 Eigenvalues --- 0.03108 0.03879 0.04784 0.04923 0.05240 Eigenvalues --- 0.05459 0.05599 0.05676 0.05735 0.05860 Eigenvalues --- 0.06656 0.07808 0.08396 0.09347 0.12808 Eigenvalues --- 0.14709 0.15843 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16011 0.16069 0.16106 0.16215 0.16939 Eigenvalues --- 0.17381 0.18864 0.19044 0.21983 0.22197 Eigenvalues --- 0.22536 0.22862 0.23336 0.23511 0.24017 Eigenvalues --- 0.24287 0.24632 0.24697 0.24958 0.24983 Eigenvalues --- 0.24999 0.25114 0.25357 0.25742 0.26070 Eigenvalues --- 0.26905 0.27660 0.28666 0.29239 0.30562 Eigenvalues --- 0.31445 0.32253 0.33037 0.33515 0.34421 Eigenvalues --- 0.34453 0.34524 0.34598 0.34785 0.35025 Eigenvalues --- 0.35375 0.35398 0.35405 0.35477 0.35490 Eigenvalues --- 0.35539 0.35612 0.35823 0.35899 0.36045 Eigenvalues --- 0.36200 0.39825 0.41231 0.41581 0.42301 Eigenvalues --- 0.42753 0.43029 0.44311 0.45277 0.46249 Eigenvalues --- 0.46478 0.46649 0.47322 0.47480 0.47526 Eigenvalues --- 0.47941 0.48195 0.48788 0.50826 0.52076 Eigenvalues --- 0.52735 0.53156 0.55435 0.56868 0.60756 Eigenvalues --- 0.62657 0.65146 1.26166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.54324797D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30019 0.25821 -0.25695 -0.21245 -0.32379 RFO-DIIS coefs: 0.10525 0.11420 0.03334 -0.03277 0.01478 Iteration 1 RMS(Cart)= 0.00110497 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30711 0.00001 0.00032 -0.00014 0.00019 3.30730 R2 3.23567 -0.00001 -0.00006 0.00000 -0.00006 3.23561 R3 2.55531 0.00001 0.00006 -0.00003 0.00004 2.55535 R4 2.53401 0.00001 -0.00012 0.00007 -0.00004 2.53396 R5 2.65679 -0.00003 -0.00015 0.00006 -0.00009 2.65670 R6 1.84695 -0.00002 -0.00003 0.00000 -0.00003 1.84692 R7 2.55381 -0.00001 -0.00016 0.00010 -0.00005 2.55376 R8 2.73973 -0.00001 -0.00012 0.00009 -0.00003 2.73970 R9 2.53623 -0.00001 0.00015 -0.00012 0.00003 2.53626 R10 2.45470 -0.00001 -0.00004 0.00000 -0.00003 2.45467 R11 2.60298 0.00001 0.00009 -0.00003 0.00006 2.60304 R12 2.50146 -0.00001 0.00001 -0.00002 -0.00002 2.50145 R13 2.50268 -0.00000 -0.00008 0.00009 0.00000 2.50268 R14 2.55773 0.00002 0.00009 -0.00003 0.00006 2.55779 R15 2.19845 -0.00000 0.00005 -0.00003 0.00002 2.19847 R16 2.95204 -0.00001 0.00012 -0.00008 0.00004 2.95208 R17 2.92391 -0.00002 0.00003 -0.00005 -0.00002 2.92389 R18 2.90094 -0.00001 0.00018 -0.00018 -0.00000 2.90094 R19 2.89352 -0.00001 0.00003 -0.00006 -0.00002 2.89350 R20 2.84570 -0.00001 -0.00004 0.00002 -0.00002 2.84568 R21 2.06768 0.00001 -0.00007 0.00006 -0.00001 2.06767 R22 2.06544 0.00000 0.00000 -0.00001 -0.00000 2.06544 R23 2.05948 -0.00000 -0.00009 0.00006 -0.00002 2.05946 R24 2.63801 -0.00001 -0.00004 -0.00003 -0.00006 2.63795 R25 2.64007 0.00000 0.00015 -0.00009 0.00006 2.64013 R26 2.06162 -0.00000 0.00004 -0.00003 0.00001 2.06163 R27 2.06541 0.00001 -0.00006 0.00005 -0.00001 2.06540 R28 2.06568 0.00000 -0.00003 0.00003 0.00000 2.06568 R29 2.61783 0.00002 -0.00005 0.00006 0.00001 2.61785 R30 2.63011 -0.00001 -0.00008 0.00003 -0.00005 2.63006 R31 2.04865 0.00000 -0.00001 0.00001 -0.00000 2.04865 R32 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Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.007321 0.000006 NO RMS Displacement 0.001105 0.000004 NO Predicted change in Energy=-1.062912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751590 -1.705814 2.573827 2 9 0 -3.571034 -1.126353 1.738917 3 9 0 -7.009151 -1.119861 -1.434622 4 8 0 -0.871106 0.277220 -1.261688 5 7 0 -2.126916 2.043863 0.714451 6 7 0 1.548948 -1.019967 0.237143 7 7 0 -1.819347 2.737475 -0.403834 8 7 0 -3.478171 3.767128 0.723179 9 7 0 8.651112 0.950849 -1.668884 10 6 0 -1.559990 -0.213480 -0.138698 11 6 0 -0.887625 -1.564049 0.266612 12 6 0 -1.435716 0.806219 1.018351 13 6 0 -3.037097 -0.461851 -0.474893 14 6 0 -0.806308 -2.523888 -0.923593 15 6 0 0.477446 -1.382217 0.875845 16 6 0 -3.969347 -0.901962 0.466310 17 6 0 -3.516770 -0.257852 -1.771108 18 6 0 2.651592 -0.968901 1.061153 19 6 0 -5.304541 -1.130181 0.176069 20 6 0 -4.848350 -0.473286 -2.113898 21 6 0 -3.116813 2.669517 1.370179 22 6 0 2.404638 -1.309449 2.368897 23 6 0 -5.721359 -0.906355 -1.127927 24 6 0 3.947145 -0.565770 0.494995 25 6 0 -2.659997 3.758813 -0.355035 26 6 0 5.127335 -0.597395 1.254188 27 6 0 4.014798 -0.136122 -0.839079 28 6 0 6.337289 -0.208215 0.703937 29 6 0 5.219753 0.254722 -1.401157 30 6 0 6.390754 0.221817 -0.630726 31 6 0 7.636566 0.623612 -1.202976 32 1 0 -1.529135 -2.007339 1.034176 33 1 0 -0.377392 1.030947 1.173460 34 1 0 -1.857414 0.413007 1.943155 35 1 0 -0.152000 -2.116455 -1.695659 36 1 0 -1.797616 -2.690050 -1.352858 37 1 0 -0.406156 -3.488083 -0.599397 38 1 0 -1.068558 1.232268 -1.325720 39 1 0 -2.811693 0.072487 -2.525438 40 1 0 -5.990706 -1.470126 0.942529 41 1 0 -5.207123 -0.311516 -3.124104 42 1 0 -3.530187 2.300443 2.298492 43 1 0 3.087783 -1.344334 3.205527 44 1 0 -2.673677 4.519406 -1.123741 45 1 0 5.108052 -0.934760 2.285096 46 1 0 3.104450 -0.112419 -1.427277 47 1 0 7.243246 -0.237652 1.299788 48 1 0 5.260398 0.586729 -2.433185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440488 0.000000 3 F 8.754434 4.678893 0.000000 4 O 4.612672 4.273553 6.297407 0.000000 5 N 5.079680 3.631154 6.201926 2.933124 0.000000 6 N 2.562471 5.336746 8.720426 3.128234 4.809039 7 N 5.934560 4.752784 6.547948 2.772712 1.351391 8 N 7.160228 4.998650 6.403639 4.787060 2.189887 9 N 9.352053 12.857244 15.798308 9.554696 11.092378 10 C 3.863710 2.898805 5.674002 1.405864 2.478884 11 C 2.833789 3.091916 6.369034 2.392958 3.841020 12 C 3.676156 2.968776 6.386708 2.407739 1.449785 13 C 5.019590 2.372258 4.138994 2.420080 2.919174 14 C 3.915129 4.084822 6.380259 2.822182 5.029070 15 C 1.750146 4.147355 7.839402 3.023470 4.306597 16 C 5.232117 1.352233 3.591856 3.738387 3.483390 17 C 6.260507 3.616284 3.612894 2.746880 3.661638 18 C 2.537958 6.261408 9.979060 4.399752 5.659602 19 C 6.538909 2.334000 2.345235 4.868600 4.523463 20 C 7.406296 4.111230 2.355533 4.136180 4.662810 21 C 5.962955 3.840692 6.113640 4.206306 1.342132 22 C 1.712211 6.011577 10.154907 5.140931 5.875106 23 C 7.499412 3.590416 1.340916 4.994366 5.001816 24 C 3.979047 7.640983 11.138710 5.197318 6.614573 25 C 7.076674 5.392538 6.624357 4.017915 2.090222 26 C 4.702891 8.727908 12.441743 6.563222 7.738974 27 C 4.975980 8.072885 11.083766 4.921535 6.699734 28 C 6.077772 10.004450 13.547398 7.487342 8.758694 29 C 6.293542 9.436385 12.305961 6.092497 7.851774 30 C 6.766468 10.328117 13.490879 7.289431 8.813629 31 C 8.191054 11.718678 14.750945 8.514924 10.050832 32 H 2.768239 2.332842 6.075620 3.305027 4.107531 33 H 3.274979 3.895258 7.443675 2.596499 2.073047 34 H 3.419656 2.312539 6.348186 3.355930 2.059621 35 H 4.383333 4.946353 6.934109 2.536754 5.197804 36 H 4.783934 3.892201 5.443553 3.109891 5.176112 37 H 3.819190 4.589328 7.064391 3.851274 5.940508 38 H 5.210732 4.606243 6.390228 0.977346 2.437438 39 H 6.470073 4.494279 4.497803 2.324835 3.853846 40 H 6.940838 2.570453 2.609744 5.841412 5.227716 41 H 8.361623 5.195163 2.599053 4.755654 5.456188 42 H 5.870222 3.472423 6.143111 4.882522 2.131710 43 H 2.446939 6.821899 11.114380 6.185326 6.699136 44 H 8.009858 6.393329 7.119994 4.611338 3.131487 45 H 4.433582 8.698365 12.676639 7.056834 7.980219 46 H 4.907514 7.457543 10.163657 3.998036 6.050103 47 H 6.776450 10.859617 14.539123 8.524609 9.661670 48 H 7.117251 9.916415 12.427848 6.250084 8.161082 6 7 8 9 10 6 N 0.000000 7 N 5.086711 0.000000 8 N 6.958766 2.254338 0.000000 9 N 7.613001 10.696864 12.679624 0.000000 10 C 3.233755 2.974172 4.501942 10.390560 0.000000 11 C 2.496754 4.452046 5.944815 10.052778 1.562174 12 C 3.585172 2.428896 3.609117 10.439648 1.547254 13 C 4.674430 3.423982 4.417486 11.833662 1.535109 14 C 3.025940 5.383153 7.030475 10.103071 2.553837 15 C 1.298954 4.887197 6.495072 8.872861 2.558591 16 C 5.524311 4.315686 4.701875 12.933210 2.577797 17 C 5.502308 3.704412 4.735337 12.228195 2.548670 18 C 1.377471 5.989383 7.753592 6.865332 4.443842 19 C 6.854647 5.238476 5.255340 14.230066 3.867956 20 C 6.837519 4.733726 5.282755 13.581667 3.844766 21 C 6.055195 2.198899 1.324363 12.274925 3.607226 22 C 2.315250 6.473614 7.942761 7.773742 4.817412 23 C 7.398221 5.387717 5.504537 14.502060 4.333086 24 C 2.454411 6.706099 8.600081 5.395351 5.554657 25 C 6.395517 1.323709 1.353522 11.728259 4.127461 26 C 3.744036 7.882055 9.663630 4.833054 6.841626 27 C 2.831934 6.517994 8.591890 4.833786 5.619144 28 C 4.879042 8.742709 10.589946 3.511052 7.942108 29 C 4.217068 7.530447 9.617882 3.511480 6.912158 30 C 5.073294 8.589865 10.573456 2.592002 7.977839 31 C 6.467951 9.722209 11.710215 1.163382 9.295701 32 H 3.329378 4.966423 6.102453 10.940513 2.143482 33 H 2.965421 2.734837 4.159840 9.465686 2.160763 34 H 4.070282 3.303477 3.919862 11.124981 2.194325 35 H 2.798433 5.292400 7.178491 9.322223 2.833351 36 H 4.064083 5.509913 6.987799 11.069414 2.768402 37 H 3.257887 6.386934 7.989028 10.143078 3.502371 38 H 3.790309 1.918125 4.053360 9.729797 1.934093 39 H 5.276409 3.547973 4.964683 11.528274 2.710178 40 H 7.585947 6.075922 5.812897 15.068624 4.730693 41 H 7.579207 5.307847 5.867384 13.991494 4.714216 42 H 6.408735 3.228085 2.153017 12.881984 4.017633 43 H 3.359246 7.332706 8.683366 7.744571 5.836478 44 H 7.096987 2.103194 2.150406 11.886237 4.960930 45 H 4.107140 8.288819 9.913151 5.634070 7.131467 46 H 2.452249 5.780408 7.937647 5.652819 4.840212 47 H 5.845192 9.689391 11.459472 3.493942 8.920022 48 H 4.846337 7.672468 9.820394 3.494807 7.240352 11 12 13 14 15 11 C 0.000000 12 C 2.546308 0.000000 13 C 2.526836 2.530257 0.000000 14 C 1.531173 3.906010 3.070789 0.000000 15 C 1.505870 2.910283 3.876026 2.487853 0.000000 16 C 3.158362 3.105143 1.395940 3.816712 4.491362 17 C 3.573634 3.639247 1.397095 3.633154 4.921821 18 C 3.675806 4.456341 5.914197 4.279518 2.220829 19 C 4.439098 4.407595 2.451881 4.835884 5.829630 20 C 4.748046 4.805641 2.442766 4.686139 6.174854 21 C 4.910216 2.534117 3.635397 6.129541 5.438714 22 C 3.914513 4.587847 6.198229 4.756630 2.438969 23 C 5.073686 5.089808 2.798088 5.178406 6.531977 24 C 4.942036 5.579557 7.052030 5.333098 3.584752 25 C 5.644521 3.478918 4.239172 6.575086 6.147260 26 C 6.171666 6.715608 8.346619 6.607740 4.730809 27 C 5.224488 5.834909 7.068801 5.380672 4.123903 28 C 7.364028 7.845224 9.451618 7.683891 5.978762 29 C 6.587066 7.103058 8.339485 6.652981 5.509426 30 C 7.547803 8.019640 9.453892 7.708591 6.309509 31 C 8.922297 9.342053 10.753391 9.014818 7.719964 32 H 1.094164 2.815153 2.634345 2.149921 2.107656 33 H 2.795839 1.092983 3.466922 4.149512 2.577340 34 H 2.767677 1.089819 2.829132 4.236557 3.132659 35 H 2.167211 4.189964 3.542847 1.090966 2.747351 36 H 2.172245 4.239988 2.696665 1.092964 3.442884 37 H 2.164184 4.702992 4.011911 1.093113 2.718780 38 H 3.222988 2.410600 2.732964 3.786713 3.751340 39 H 3.765081 3.871708 2.130976 3.650841 4.950083 40 H 5.148507 5.092683 3.427756 5.609884 6.469093 41 H 5.632394 5.712510 3.427817 5.394813 7.032803 42 H 5.103525 2.873721 3.945259 6.409018 5.625569 43 H 4.948672 5.465406 7.199891 5.796975 3.498959 44 H 6.490878 4.461935 5.036468 7.289384 6.982627 45 H 6.357548 6.888872 8.613051 6.913803 4.860938 46 H 4.573090 5.238140 6.224768 4.622003 3.717245 47 H 8.302881 8.746043 10.434808 8.658269 6.875013 48 H 7.050740 7.536526 8.589694 6.982817 6.140282 16 17 18 19 20 16 C 0.000000 17 C 2.371864 0.000000 18 C 6.647944 6.824661 0.000000 19 C 1.385305 2.783627 8.006838 0.000000 20 C 2.759326 1.391769 8.159395 2.425607 0.000000 21 C 3.781435 4.312440 6.827011 4.544201 5.001422 22 C 6.664350 7.301272 1.373737 8.016987 8.567407 23 C 2.368788 2.386304 8.654611 1.387170 1.386301 24 C 7.923679 7.806412 1.470207 9.274372 9.174727 25 C 4.910379 4.344298 7.250507 5.583722 5.078696 26 C 9.135816 9.164511 2.510892 10.500964 10.529658 27 C 8.126322 7.589994 2.482485 9.427023 8.960705 28 C 10.332690 10.160255 3.780292 11.690204 11.538153 29 C 9.448010 8.759362 3.762402 10.731559 10.119520 30 C 10.478457 9.984468 4.273359 11.800795 11.357836 31 C 11.824175 11.202530 5.701960 13.132015 12.566070 32 H 2.738424 3.857592 4.307849 3.969817 4.825026 33 H 4.139847 4.493015 3.631357 5.471934 5.749687 34 H 2.893178 4.123017 4.797784 4.169738 5.117704 35 H 4.552059 3.844708 4.095976 5.569990 4.993059 36 H 3.350081 3.007658 5.346519 4.131505 3.847103 37 H 4.529910 4.634999 4.295757 5.491378 5.578154 38 H 4.022547 2.900443 4.937796 5.077410 4.221015 39 H 3.352651 1.084100 6.617825 3.867667 2.148303 40 H 2.153018 3.867013 8.657634 1.083441 3.411804 41 H 3.843408 2.165819 8.927930 3.401594 1.084161 42 H 3.715528 4.806943 7.101690 4.407062 5.375901 43 H 7.583013 8.340711 2.220259 8.924942 9.593603 44 H 5.796400 4.894087 7.953224 6.366223 5.535033 45 H 9.257874 9.555028 2.744703 10.625831 10.894680 46 H 7.365301 6.631737 2.670380 8.620771 7.990539 47 H 11.263136 11.189672 4.655637 12.629581 12.566442 48 H 9.788333 8.842531 4.629930 11.016984 10.169187 21 22 23 24 25 21 C 0.000000 22 C 6.878665 0.000000 23 C 5.080458 8.855625 0.000000 24 C 7.818730 2.538483 9.809681 0.000000 25 C 2.090840 7.665352 5.633213 7.942223 0.000000 26 C 8.868604 3.026991 11.111439 1.403646 9.066901 27 C 7.975732 3.776297 9.770846 1.403185 7.743236 28 C 9.904810 4.410278 12.216960 2.425755 9.889888 29 C 9.110975 4.958307 11.005938 2.426547 8.686972 30 C 10.019416 5.218395 12.174698 2.803349 9.721237 31 C 11.244644 6.623298 13.445467 4.231969 10.796653 32 H 4.950415 4.212256 4.843718 5.688452 6.037986 33 H 3.198130 3.827037 6.132496 4.659554 3.871413 34 H 2.646928 4.616621 5.109044 6.062019 4.137661 35 H 6.410539 4.869114 5.727514 4.899651 6.527335 36 H 6.154687 5.780698 4.316007 6.397610 6.582339 37 H 7.010202 4.632255 5.932625 5.356197 7.593222 38 H 3.678165 5.672179 5.124586 5.630740 3.139799 39 H 4.691854 7.285216 3.373029 7.430497 4.280498 40 H 5.057548 8.517168 2.162677 9.988946 6.333964 41 H 5.783990 9.439695 2.145459 9.846987 5.542849 42 H 1.081137 6.946828 5.179298 8.208427 3.150441 43 H 7.614231 1.080673 9.827087 2.948160 8.470932 44 H 3.136574 8.483122 6.223123 8.503800 1.081479 45 H 9.026422 2.730543 11.354544 2.165253 9.452117 46 H 7.366753 4.041480 8.866502 2.147276 7.026023 47 H 10.760456 5.069899 13.206890 3.408758 10.806683 48 H 9.432987 5.900072 11.159390 3.409857 8.781428 26 27 28 29 30 26 C 0.000000 27 C 2.415011 0.000000 28 C 1.385000 2.789276 0.000000 29 C 2.790251 1.385860 2.427884 0.000000 30 C 2.412517 2.411784 1.403251 1.402102 0.000000 31 C 3.718166 3.718444 2.452830 2.452823 1.428620 32 H 6.807711 6.143755 8.076294 7.522982 8.394384 33 H 5.741083 4.970281 6.844188 6.209606 7.051070 34 H 7.091001 6.521138 8.311120 7.829161 8.642551 35 H 6.235424 4.692297 7.177068 5.879195 7.029170 36 H 7.689658 6.369512 8.750234 7.610354 8.720657 37 H 6.512402 5.553191 7.611194 6.804577 7.743535 38 H 6.956485 5.286759 7.812878 6.364286 7.559456 39 H 8.818304 7.034792 9.706262 8.111802 9.396663 40 H 11.156595 10.250063 12.394709 11.581984 12.595172 41 H 11.227296 9.502417 12.162977 10.583426 11.874853 42 H 9.189163 8.526898 10.305486 9.717706 10.551117 43 H 2.919831 4.321801 4.255350 5.322012 5.298989 44 H 9.627668 8.154181 10.338680 8.976119 10.043717 45 H 1.084877 3.404922 2.130482 3.875023 3.388954 46 H 3.393747 1.084100 3.873306 2.147086 3.397941 47 H 2.146759 3.874008 1.084741 3.410580 2.159800 48 H 3.875123 2.148303 3.410742 1.084879 2.158639 31 32 33 34 35 31 C 0.000000 32 H 9.794735 0.000000 33 H 8.368805 3.252244 0.000000 34 H 10.003907 2.606163 1.778973 0.000000 35 H 8.271183 3.059478 4.264831 4.748430 0.000000 36 H 10.000331 2.497220 4.716475 4.527278 1.776113 37 H 9.052940 2.474317 4.854429 4.877420 1.774189 38 H 8.727240 4.034389 2.600797 3.461073 3.491545 39 H 10.546031 4.317579 4.530598 4.582023 3.543158 40 H 13.953117 4.494732 6.149633 4.650973 6.439586 41 H 13.020198 5.804714 6.602845 6.117402 5.554505 42 H 11.822369 4.915251 3.580144 2.546929 6.846486 43 H 6.633185 5.144927 4.666765 5.397851 5.925705 44 H 11.022006 6.968859 4.766488 5.189861 7.121840 45 H 4.581326 6.838675 5.932102 7.102895 6.701564 46 H 4.596969 5.578493 4.493812 6.021294 3.833100 47 H 2.675874 8.953045 7.726540 9.146545 8.197089 48 H 2.675995 8.052921 6.707451 8.357378 6.094686 36 37 38 39 40 36 H 0.000000 37 H 1.772208 0.000000 38 H 3.989592 4.821622 0.000000 39 H 3.167792 4.708917 2.413076 0.000000 40 H 4.933459 6.134891 6.056024 4.951018 0.000000 41 H 4.518790 6.286016 4.769190 2.498788 4.300451 42 H 6.421773 7.187792 4.509492 5.361933 4.702125 43 H 6.815934 5.592917 6.666802 8.345967 9.357134 44 H 7.266102 8.338853 3.663670 4.664643 7.151689 45 H 8.000251 6.726534 7.475595 9.320845 11.192477 46 H 5.538951 4.940127 4.385487 6.020041 9.496379 47 H 9.735912 8.525583 8.839686 10.762450 13.296019 48 H 7.856205 7.216419 6.457468 8.088981 11.925328 41 42 43 44 45 41 H 0.000000 42 H 6.248119 0.000000 43 H 10.485056 7.609509 0.000000 44 H 5.810130 4.167623 9.290879 0.000000 45 H 11.664078 9.224201 2.257528 10.095712 0.000000 46 H 8.485347 7.982585 4.793826 7.411660 4.297951 47 H 13.213174 11.113334 4.703665 11.262702 2.452722 48 H 10.528685 10.129164 6.343842 8.951544 4.959870 46 47 48 46 H 0.000000 47 H 4.958044 0.000000 48 H 2.479671 4.306550 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739374 0.0624237 0.0594987 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.7009540085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000007 -0.000087 -0.000039 Rot= 1.000000 -0.000033 -0.000003 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2321 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3543 234. Error on total polarization charges = 0.01024 SCF Done: E(RAPF) = -1794.20893566 A.U. after 7 cycles NFock= 7 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 -0.000000501 -0.000004193 -0.000025979 2 9 0.000000747 -0.000006525 -0.000002181 3 9 -0.000026212 -0.000000465 -0.000005682 4 8 -0.000010110 0.000008926 -0.000000562 5 7 -0.000012919 0.000056408 0.000039349 6 7 -0.000003000 0.000008139 0.000017979 7 7 0.000003599 -0.000005423 -0.000015145 8 7 0.000000644 -0.000009365 -0.000005084 9 7 -0.000023710 0.000002892 0.000015274 10 6 0.000000450 -0.000034126 0.000019460 11 6 0.000001331 0.000032011 -0.000015050 12 6 -0.000003355 -0.000009195 -0.000030293 13 6 -0.000001826 0.000004267 -0.000017941 14 6 -0.000002968 0.000004639 0.000006522 15 6 0.000001826 -0.000006728 0.000005548 16 6 0.000020588 -0.000004223 0.000012144 17 6 0.000011486 0.000005081 0.000011393 18 6 0.000011579 0.000004230 -0.000005359 19 6 -0.000037170 0.000000637 -0.000028759 20 6 -0.000016153 -0.000002200 -0.000001140 21 6 0.000007595 -0.000028601 -0.000009606 22 6 -0.000002182 -0.000006772 -0.000000398 23 6 0.000043684 0.000002520 0.000026056 24 6 -0.000003191 -0.000008532 -0.000011056 25 6 0.000013513 -0.000004745 0.000015088 26 6 -0.000005197 0.000010556 -0.000020498 27 6 -0.000001866 -0.000015397 0.000026872 28 6 -0.000017951 0.000000983 -0.000020430 29 6 0.000012065 0.000003024 0.000008310 30 6 -0.000006351 0.000002863 0.000015834 31 6 0.000040049 -0.000000581 -0.000034189 32 1 -0.000000454 -0.000011166 0.000006190 33 1 0.000001706 0.000002933 -0.000001038 34 1 0.000003545 -0.000003831 0.000007355 35 1 -0.000003354 0.000001428 0.000000101 36 1 -0.000006984 -0.000001096 -0.000008168 37 1 0.000003489 -0.000004491 -0.000007590 38 1 0.000005111 0.000004529 0.000005902 39 1 -0.000001054 0.000004601 0.000001307 40 1 0.000006654 -0.000000533 0.000001998 41 1 0.000003039 0.000004123 0.000004934 42 1 -0.000002736 0.000002246 0.000012507 43 1 -0.000000173 -0.000006111 -0.000003142 44 1 -0.000002815 0.000003722 0.000007831 45 1 0.000001945 -0.000002024 0.000008366 46 1 -0.000004336 0.000003438 -0.000005553 47 1 0.000001247 -0.000001018 -0.000001882 48 1 0.000000681 0.000003144 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056408 RMS 0.000013671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026637 RMS 0.000006927 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.03D-07 DEPred=-1.06D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 4.40D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00116 0.00331 0.00401 0.00503 0.00709 Eigenvalues --- 0.00798 0.00988 0.01277 0.01490 0.01686 Eigenvalues --- 0.01713 0.01756 0.01798 0.02000 0.02050 Eigenvalues --- 0.02062 0.02125 0.02132 0.02159 0.02167 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02275 Eigenvalues --- 0.02394 0.02499 0.02501 0.02652 0.02910 Eigenvalues --- 0.03860 0.04244 0.04828 0.05003 0.05333 Eigenvalues --- 0.05533 0.05602 0.05680 0.05819 0.05914 Eigenvalues --- 0.06634 0.07859 0.08362 0.09351 0.12785 Eigenvalues --- 0.14776 0.15882 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16035 0.16090 0.16154 0.16185 0.17095 Eigenvalues --- 0.17434 0.18885 0.19296 0.21981 0.22288 Eigenvalues --- 0.22654 0.23011 0.23489 0.23816 0.24110 Eigenvalues --- 0.24452 0.24673 0.24724 0.24952 0.24989 Eigenvalues --- 0.25006 0.25224 0.25587 0.25868 0.26038 Eigenvalues --- 0.27185 0.27639 0.29055 0.29612 0.30516 Eigenvalues --- 0.31647 0.32122 0.33020 0.33362 0.34429 Eigenvalues --- 0.34463 0.34495 0.34579 0.34791 0.35081 Eigenvalues --- 0.35397 0.35400 0.35464 0.35475 0.35517 Eigenvalues --- 0.35573 0.35621 0.35800 0.35885 0.35995 Eigenvalues --- 0.36394 0.40150 0.41441 0.41630 0.42306 Eigenvalues --- 0.42829 0.43456 0.44718 0.45482 0.46230 Eigenvalues --- 0.46607 0.46793 0.47266 0.47505 0.47569 Eigenvalues --- 0.47797 0.48359 0.48732 0.50408 0.52187 Eigenvalues --- 0.52984 0.53605 0.55734 0.57510 0.61419 Eigenvalues --- 0.63188 0.66142 1.27396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.89259572D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.94644 -0.40065 -0.58128 -0.09184 0.09789 RFO-DIIS coefs: 0.02944 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00149932 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30730 -0.00002 0.00033 -0.00019 0.00014 3.30744 R2 3.23561 -0.00000 -0.00010 0.00005 -0.00006 3.23555 R3 2.55535 -0.00000 0.00006 -0.00002 0.00004 2.55539 R4 2.53396 0.00003 -0.00008 0.00006 -0.00001 2.53395 R5 2.65670 -0.00000 -0.00014 0.00005 -0.00009 2.65661 R6 1.84692 0.00000 -0.00006 0.00004 -0.00002 1.84690 R7 2.55376 0.00001 -0.00009 0.00004 -0.00005 2.55371 R8 2.73970 0.00001 -0.00007 0.00007 0.00000 2.73970 R9 2.53626 -0.00002 0.00005 -0.00005 0.00001 2.53627 R10 2.45467 -0.00001 -0.00005 0.00001 -0.00004 2.45463 R11 2.60304 -0.00000 0.00010 -0.00004 0.00006 2.60311 R12 2.50145 -0.00001 -0.00002 -0.00001 -0.00002 2.50142 R13 2.50268 -0.00000 0.00001 -0.00002 -0.00001 2.50268 R14 2.55779 -0.00000 0.00009 -0.00005 0.00005 2.55783 R15 2.19847 -0.00003 0.00004 -0.00003 0.00001 2.19848 R16 2.95208 -0.00002 0.00006 -0.00005 0.00001 2.95209 R17 2.92389 -0.00000 -0.00003 0.00002 -0.00000 2.92388 R18 2.90094 -0.00000 -0.00003 0.00003 0.00000 2.90094 R19 2.89350 0.00000 -0.00004 0.00002 -0.00002 2.89348 R20 2.84568 -0.00000 -0.00004 0.00002 -0.00003 2.84566 R21 2.06767 0.00001 -0.00002 0.00001 -0.00000 2.06767 R22 2.06544 0.00000 -0.00001 0.00001 0.00000 2.06544 R23 2.05946 0.00000 -0.00003 0.00003 -0.00001 2.05945 R24 2.63795 0.00000 -0.00012 0.00007 -0.00005 2.63789 R25 2.64013 -0.00001 0.00011 -0.00006 0.00005 2.64018 R26 2.06163 -0.00000 0.00003 -0.00002 0.00001 2.06163 R27 2.06540 0.00001 -0.00002 0.00003 0.00001 2.06541 R28 2.06568 0.00000 -0.00000 0.00001 0.00001 2.06569 R29 2.61785 0.00002 0.00001 0.00002 0.00004 2.61788 R30 2.63006 0.00001 -0.00008 0.00004 -0.00004 2.63003 R31 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59599 -0.00000 -0.00003 0.00001 -0.00002 2.59597 R33 2.77829 -0.00001 -0.00003 0.00001 -0.00002 2.77826 R34 2.62137 -0.00002 -0.00001 -0.00003 -0.00004 2.62133 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61973 -0.00000 0.00009 -0.00005 0.00004 2.61977 R37 2.04877 -0.00000 0.00001 -0.00001 -0.00000 2.04876 R38 2.04305 0.00001 -0.00002 0.00002 0.00000 2.04306 R39 2.04218 -0.00000 -0.00001 0.00000 -0.00001 2.04217 R40 2.65251 -0.00001 0.00003 -0.00003 0.00000 2.65251 R41 2.65163 -0.00002 0.00001 -0.00002 -0.00001 2.65162 R42 2.04370 0.00000 -0.00001 0.00000 -0.00001 2.04369 R43 2.61727 -0.00000 0.00006 -0.00004 0.00002 2.61730 R44 2.05012 0.00001 -0.00005 0.00004 -0.00000 2.05012 R45 2.61890 0.00001 -0.00001 0.00002 0.00001 2.61890 R46 2.04865 0.00001 -0.00001 0.00001 0.00001 2.04866 R47 2.65176 -0.00002 -0.00001 -0.00001 -0.00002 2.65173 R48 2.04986 0.00000 -0.00003 0.00002 -0.00001 2.04985 R49 2.64959 -0.00001 0.00003 -0.00003 0.00000 2.64959 R50 2.05012 -0.00000 -0.00003 0.00001 -0.00001 2.05011 R51 2.69970 0.00002 -0.00005 0.00006 0.00001 2.69971 A1 1.56310 0.00001 -0.00008 0.00005 -0.00003 1.56307 A2 1.86964 0.00000 0.00009 -0.00005 0.00003 1.86967 A3 2.09799 -0.00003 0.00003 -0.00006 -0.00004 2.09795 A4 1.91017 0.00002 -0.00002 0.00006 0.00003 1.91021 A5 2.27467 0.00001 0.00002 -0.00000 0.00001 2.27468 A6 1.95683 0.00001 0.00000 0.00003 0.00004 1.95686 A7 1.79361 -0.00001 0.00003 -0.00006 -0.00003 1.79358 A8 1.79173 0.00001 -0.00008 0.00004 -0.00004 1.79169 A9 1.87350 0.00001 0.00012 -0.00009 0.00003 1.87353 A10 1.90494 -0.00002 0.00018 -0.00017 0.00001 1.90495 A11 1.93160 0.00000 -0.00005 0.00004 -0.00001 1.93159 A12 1.91896 0.00001 -0.00019 0.00017 -0.00002 1.91894 A13 1.90825 -0.00001 -0.00006 0.00004 -0.00002 1.90823 A14 1.92590 0.00001 0.00001 0.00001 0.00002 1.92591 A15 1.94243 -0.00001 0.00009 -0.00007 0.00002 1.94244 A16 1.97223 0.00000 -0.00003 0.00006 0.00003 1.97225 A17 1.85451 0.00001 -0.00016 0.00013 -0.00003 1.85448 A18 1.91987 0.00001 -0.00015 0.00011 -0.00004 1.91984 A19 1.89912 -0.00000 0.00007 -0.00008 -0.00001 1.89911 A20 1.87192 -0.00001 0.00020 -0.00016 0.00004 1.87195 A21 1.94718 -0.00000 -0.00011 0.00011 -0.00000 1.94717 A22 1.89217 -0.00001 -0.00001 -0.00004 -0.00005 1.89211 A23 1.87697 0.00001 0.00010 -0.00005 0.00005 1.87702 A24 1.89589 0.00000 0.00004 0.00000 0.00004 1.89593 A25 1.94520 -0.00000 -0.00001 -0.00001 -0.00003 1.94517 A26 1.90544 -0.00000 -0.00000 -0.00001 -0.00001 1.90543 A27 2.14831 -0.00000 0.00019 -0.00009 0.00010 2.14841 A28 2.10590 0.00000 -0.00011 0.00005 -0.00005 2.10584 A29 2.02896 0.00000 -0.00008 0.00003 -0.00005 2.02891 A30 1.92606 -0.00000 0.00006 -0.00004 0.00002 1.92608 A31 1.93096 0.00000 0.00002 0.00000 0.00003 1.93099 A32 1.91967 0.00001 -0.00006 0.00006 0.00000 1.91967 A33 1.89948 -0.00000 0.00001 -0.00002 -0.00001 1.89947 A34 1.89627 -0.00000 -0.00003 0.00000 -0.00003 1.89623 A35 1.89062 -0.00000 -0.00001 0.00000 -0.00001 1.89061 A36 1.98166 -0.00000 -0.00001 -0.00002 -0.00003 1.98163 A37 2.10852 -0.00001 -0.00004 -0.00001 -0.00004 2.10847 A38 2.19261 0.00001 0.00005 0.00002 0.00007 2.19269 A39 2.08305 0.00000 -0.00002 0.00002 0.00000 2.08305 A40 2.04176 0.00000 -0.00008 0.00002 -0.00005 2.04171 A41 2.15838 -0.00000 0.00010 -0.00005 0.00005 2.15843 A42 2.13459 -0.00000 0.00003 -0.00001 0.00001 2.13460 A43 2.05642 0.00000 0.00000 0.00000 0.00001 2.05643 A44 2.09214 0.00000 -0.00003 0.00001 -0.00002 2.09212 A45 2.00025 -0.00001 -0.00005 -0.00001 -0.00006 2.00020 A46 2.07738 -0.00000 -0.00002 0.00000 -0.00002 2.07737 A47 2.20554 0.00001 0.00007 0.00001 0.00007 2.20562 A48 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 A49 2.11050 -0.00001 0.00001 -0.00003 -0.00002 2.11048 A50 2.12391 0.00001 -0.00001 0.00003 0.00003 2.12394 A51 2.06654 0.00000 0.00004 -0.00001 0.00002 2.06656 A52 2.12118 -0.00000 0.00001 -0.00002 -0.00000 2.12117 A53 2.09547 0.00000 -0.00005 0.00003 -0.00002 2.09545 A54 1.92720 -0.00001 0.00005 -0.00005 0.00000 1.92720 A55 2.14406 0.00001 -0.00016 0.00011 -0.00005 2.14402 A56 2.21190 -0.00000 0.00011 -0.00006 0.00005 2.21195 A57 1.92291 -0.00000 0.00014 -0.00007 0.00007 1.92298 A58 2.10618 0.00000 -0.00015 0.00006 -0.00009 2.10609 A59 2.25408 0.00000 0.00001 0.00000 0.00002 2.25410 A60 2.06905 -0.00000 0.00007 -0.00003 0.00004 2.06909 A61 2.08502 -0.00000 -0.00000 -0.00001 -0.00001 2.08501 A62 2.12911 0.00001 -0.00007 0.00004 -0.00003 2.12908 A63 2.12523 0.00001 0.00005 0.00000 0.00006 2.12528 A64 2.08583 -0.00000 -0.00004 0.00002 -0.00002 2.08581 A65 2.07213 -0.00001 -0.00002 -0.00002 -0.00004 2.07209 A66 2.00203 0.00000 0.00002 0.00002 0.00004 2.00207 A67 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 A68 2.15826 -0.00000 -0.00002 -0.00002 -0.00004 2.15822 A69 2.10985 0.00000 0.00000 0.00001 0.00001 2.10985 A70 2.10137 0.00000 0.00006 -0.00001 0.00006 2.10143 A71 2.07195 -0.00000 -0.00007 0.00000 -0.00006 2.07189 A72 2.11050 0.00000 0.00004 -0.00000 0.00004 2.11054 A73 2.07379 0.00000 -0.00006 0.00003 -0.00003 2.07377 A74 2.09889 -0.00000 0.00001 -0.00002 -0.00001 2.09888 A75 2.09125 0.00001 -0.00004 0.00005 0.00001 2.09126 A76 2.09875 -0.00000 0.00001 -0.00002 -0.00002 2.09874 A77 2.09318 -0.00001 0.00003 -0.00002 0.00000 2.09319 A78 2.09056 0.00001 -0.00005 0.00004 -0.00001 2.09055 A79 2.09984 -0.00000 0.00004 -0.00002 0.00002 2.09985 A80 2.09279 -0.00000 0.00001 -0.00002 -0.00000 2.09278 A81 2.09208 -0.00001 0.00006 -0.00007 -0.00001 2.09207 A82 2.09485 0.00001 -0.00005 0.00005 -0.00000 2.09485 A83 2.09625 0.00000 -0.00001 0.00002 0.00001 2.09626 A84 3.14151 -0.00001 -0.00028 0.00024 -0.00003 3.14148 A85 3.14153 -0.00002 0.00020 -0.00054 -0.00034 3.14118 D1 0.00673 0.00000 -0.00011 0.00021 0.00011 0.00684 D2 3.11979 0.00000 -0.00010 0.00022 0.00012 3.11991 D3 -0.00426 -0.00000 0.00016 -0.00027 -0.00011 -0.00438 D4 3.13294 0.00000 0.00028 -0.00007 0.00021 3.13315 D5 -2.80490 -0.00000 0.00073 -0.00013 0.00060 -2.80430 D6 -0.72571 0.00001 0.00067 -0.00007 0.00060 -0.72512 D7 1.39705 0.00001 0.00076 -0.00015 0.00062 1.39766 D8 3.11441 -0.00000 0.00036 -0.00003 0.00033 3.11474 D9 -0.00136 0.00000 -0.00029 0.00032 0.00003 -0.00132 D10 -0.98074 0.00000 -0.00030 0.00019 -0.00011 -0.98085 D11 1.10622 0.00000 -0.00033 0.00023 -0.00010 1.10612 D12 -3.11884 -0.00000 -0.00028 0.00017 -0.00011 -3.11894 D13 2.12891 -0.00000 0.00049 -0.00024 0.00025 2.12916 D14 -2.06732 -0.00001 0.00047 -0.00020 0.00027 -2.06705 D15 -0.00919 -0.00001 0.00052 -0.00026 0.00026 -0.00893 D16 -0.00365 -0.00000 0.00022 -0.00010 0.00011 -0.00354 D17 -3.13859 -0.00000 -0.00008 -0.00005 -0.00013 -3.13872 D18 -3.11597 0.00001 -0.00051 0.00029 -0.00022 -3.11619 D19 0.03228 0.00001 -0.00081 0.00035 -0.00046 0.03182 D20 -0.00717 -0.00000 0.00002 -0.00009 -0.00007 -0.00724 D21 -3.11861 -0.00000 0.00002 -0.00009 -0.00008 -3.11869 D22 0.00384 -0.00000 0.00011 -0.00013 -0.00002 0.00382 D23 -3.13422 -0.00000 -0.00007 -0.00003 -0.00010 -3.13432 D24 0.00602 -0.00001 0.00028 -0.00045 -0.00017 0.00585 D25 -3.14024 -0.00000 0.00007 -0.00001 0.00006 -3.14018 D26 0.00680 -0.00000 -0.00005 -0.00016 -0.00020 0.00660 D27 3.14142 -0.00000 0.00027 -0.00022 0.00005 3.14147 D28 -0.00815 0.00001 -0.00015 0.00039 0.00024 -0.00791 D29 3.13822 -0.00000 0.00006 -0.00006 0.00000 3.13822 D30 -0.92341 -0.00001 0.00010 -0.00022 -0.00013 -0.92353 D31 1.24689 0.00000 -0.00005 -0.00009 -0.00014 1.24675 D32 -2.98819 -0.00000 0.00006 -0.00017 -0.00010 -2.98829 D33 -2.99356 0.00000 -0.00008 -0.00007 -0.00015 -2.99371 D34 -0.82326 0.00001 -0.00023 0.00007 -0.00016 -0.82342 D35 1.22485 0.00001 -0.00011 -0.00001 -0.00012 1.22472 D36 1.17275 -0.00001 0.00007 -0.00021 -0.00014 1.17261 D37 -2.94014 0.00000 -0.00008 -0.00007 -0.00015 -2.94029 D38 -0.89203 -0.00000 0.00004 -0.00015 -0.00012 -0.89214 D39 1.15815 -0.00001 -0.00033 -0.00006 -0.00039 1.15776 D40 -0.92660 -0.00000 -0.00028 -0.00007 -0.00035 -0.92695 D41 -3.02657 -0.00000 -0.00029 -0.00006 -0.00035 -3.02692 D42 -3.07432 -0.00001 -0.00019 -0.00017 -0.00036 -3.07468 D43 1.12411 0.00000 -0.00014 -0.00018 -0.00032 1.12379 D44 -0.97586 0.00000 -0.00016 -0.00017 -0.00032 -0.97618 D45 -0.96805 -0.00001 -0.00039 -0.00001 -0.00040 -0.96845 D46 -3.05281 0.00000 -0.00034 -0.00002 -0.00036 -3.05316 D47 1.13041 0.00000 -0.00035 -0.00000 -0.00035 1.13005 D48 -3.09796 -0.00000 -0.00015 -0.00035 -0.00050 -3.09846 D49 0.04913 0.00000 0.00002 -0.00047 -0.00045 0.04868 D50 1.12507 -0.00000 -0.00023 -0.00028 -0.00051 1.12456 D51 -2.01102 -0.00000 -0.00006 -0.00040 -0.00047 -2.01149 D52 -0.98760 -0.00001 0.00004 -0.00052 -0.00048 -0.98808 D53 2.15950 -0.00001 0.00021 -0.00064 -0.00044 2.15906 D54 1.12753 -0.00000 -0.00027 0.00005 -0.00022 1.12730 D55 -0.97569 0.00000 -0.00034 0.00010 -0.00024 -0.97593 D56 -3.06372 -0.00000 -0.00031 0.00006 -0.00025 -3.06397 D57 -1.07202 -0.00000 -0.00018 -0.00006 -0.00025 -1.07227 D58 3.10795 -0.00000 -0.00025 -0.00001 -0.00026 3.10769 D59 1.01991 -0.00000 -0.00022 -0.00005 -0.00027 1.01965 D60 -3.11793 0.00000 -0.00038 0.00012 -0.00026 -3.11819 D61 1.06204 0.00000 -0.00045 0.00017 -0.00028 1.06177 D62 -1.02599 0.00000 -0.00041 0.00013 -0.00028 -1.02627 D63 1.93128 0.00000 0.00022 0.00014 0.00036 1.93164 D64 -1.24250 0.00000 0.00023 0.00014 0.00037 -1.24213 D65 -2.16934 0.00000 0.00020 0.00017 0.00038 -2.16896 D66 0.94007 0.00000 0.00021 0.00018 0.00039 0.94046 D67 -0.10657 -0.00000 0.00032 0.00005 0.00036 -0.10621 D68 3.00284 -0.00000 0.00032 0.00005 0.00037 3.00321 D69 -0.00080 -0.00000 0.00004 -0.00002 0.00002 -0.00078 D70 -3.14130 -0.00000 0.00014 -0.00012 0.00002 -3.14128 D71 3.13552 -0.00000 -0.00012 0.00009 -0.00002 3.13549 D72 -0.00498 -0.00000 -0.00002 -0.00001 -0.00003 -0.00501 D73 3.14074 -0.00000 -0.00010 0.00008 -0.00003 3.14071 D74 0.00752 -0.00000 -0.00015 0.00010 -0.00005 0.00747 D75 0.00429 0.00000 0.00005 -0.00004 0.00002 0.00430 D76 -3.12893 -0.00000 0.00001 -0.00002 -0.00001 -3.12894 D77 -3.13840 0.00000 0.00009 -0.00007 0.00002 -3.13838 D78 0.00319 0.00000 0.00010 -0.00008 0.00003 0.00322 D79 0.00213 0.00000 -0.00001 0.00003 0.00002 0.00215 D80 -3.13947 0.00000 0.00001 0.00002 0.00003 -3.13944 D81 -0.00086 0.00000 -0.00005 0.00005 -0.00000 -0.00086 D82 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13219 0.00000 -0.00001 0.00003 0.00003 3.13221 D84 -0.00794 0.00000 0.00005 -0.00002 0.00002 -0.00792 D85 0.00129 0.00000 -0.00019 0.00029 0.00010 0.00139 D86 -3.13543 -0.00000 -0.00032 0.00006 -0.00026 -3.13569 D87 3.13905 0.00000 0.00001 0.00018 0.00019 3.13923 D88 0.00232 -0.00000 -0.00012 -0.00005 -0.00017 0.00215 D89 -3.05041 -0.00001 -0.00228 -0.00031 -0.00259 -3.05300 D90 0.09156 -0.00001 -0.00238 -0.00019 -0.00256 0.08899 D91 0.09517 -0.00001 -0.00248 -0.00020 -0.00268 0.09249 D92 -3.04605 -0.00001 -0.00258 -0.00007 -0.00265 -3.04870 D93 -3.14151 0.00000 -0.00004 0.00005 0.00000 -3.14150 D94 0.00167 0.00000 0.00001 -0.00001 -0.00001 0.00166 D95 0.00009 0.00000 -0.00006 0.00005 -0.00000 0.00008 D96 -3.13992 0.00000 -0.00001 -0.00000 -0.00001 -3.13994 D97 3.14092 -0.00000 0.00007 -0.00009 -0.00001 3.14091 D98 -0.00227 -0.00000 0.00002 -0.00003 -0.00000 -0.00228 D99 -0.00211 -0.00000 0.00002 -0.00003 -0.00001 -0.00212 D100 3.13788 0.00000 -0.00003 0.00003 -0.00000 3.13788 D101 -3.13687 -0.00000 -0.00021 0.00007 -0.00014 -3.13701 D102 0.01156 -0.00000 -0.00041 0.00007 -0.00033 0.01122 D103 0.00435 -0.00000 -0.00012 -0.00005 -0.00017 0.00418 D104 -3.13041 -0.00000 -0.00031 -0.00005 -0.00036 -3.13077 D105 3.13781 -0.00000 0.00018 -0.00008 0.00010 3.13791 D106 -0.00185 -0.00000 0.00016 -0.00007 0.00009 -0.00177 D107 -0.00342 0.00000 0.00009 0.00004 0.00013 -0.00329 D108 3.14010 0.00000 0.00007 0.00004 0.00011 3.14022 D109 -0.00230 0.00000 0.00006 0.00002 0.00008 -0.00222 D110 -3.14057 0.00000 -0.00001 0.00000 -0.00001 -3.14058 D111 3.13257 0.00000 0.00025 0.00002 0.00027 3.13284 D112 -0.00571 0.00000 0.00018 0.00000 0.00018 -0.00552 D113 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D114 -3.13987 -0.00000 -0.00004 -0.00001 -0.00005 -3.13991 D115 3.14010 0.00000 0.00002 -0.00001 0.00001 3.14010 D116 -0.00023 -0.00000 -0.00002 -0.00001 -0.00003 -0.00026 D117 -0.00074 0.00000 0.00003 0.00002 0.00004 -0.00069 D118 -3.14105 0.00000 0.00001 -0.00000 0.00000 -3.14105 D119 3.13755 0.00000 0.00010 0.00003 0.00013 3.13768 D120 -0.00277 0.00000 0.00008 0.00001 0.00009 -0.00268 D121 0.00165 -0.00000 -0.00006 -0.00002 -0.00008 0.00157 D122 -3.14122 -0.00000 -0.00004 0.00000 -0.00004 -3.14126 D123 -3.14120 -0.00000 -0.00002 -0.00002 -0.00004 -3.14124 D124 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.009608 0.000006 NO RMS Displacement 0.001499 0.000004 NO Predicted change in Energy=-8.762724D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751669 -1.706938 2.573569 2 9 0 -3.571179 -1.127916 1.738489 3 9 0 -7.009179 -1.119703 -1.435171 4 8 0 -0.871224 0.277346 -1.261388 5 7 0 -2.126612 2.043814 0.714823 6 7 0 1.548771 -1.019956 0.237103 7 7 0 -1.818401 2.737541 -0.403185 8 7 0 -3.477077 3.767697 0.723663 9 7 0 8.650707 0.951350 -1.669210 10 6 0 -1.560107 -0.213549 -0.138544 11 6 0 -0.887780 -1.564206 0.266557 12 6 0 -1.435861 0.805914 1.018713 13 6 0 -3.037200 -0.461872 -0.474841 14 6 0 -0.806595 -2.523923 -0.923743 15 6 0 0.477346 -1.382561 0.875688 16 6 0 -3.969440 -0.902706 0.465990 17 6 0 -3.516881 -0.257095 -1.770958 18 6 0 2.651499 -0.969112 1.061071 19 6 0 -5.304623 -1.130890 0.175578 20 6 0 -4.848407 -0.472460 -2.113922 21 6 0 -3.116340 2.669794 1.370504 22 6 0 2.404599 -1.310196 2.368676 23 6 0 -5.721432 -0.906273 -1.128263 24 6 0 3.946974 -0.565746 0.494936 25 6 0 -2.658496 3.759314 -0.354272 26 6 0 5.126762 -0.594626 1.254865 27 6 0 4.014983 -0.138620 -0.839922 28 6 0 6.336664 -0.205405 0.704496 29 6 0 5.219868 0.252276 -1.402121 30 6 0 6.390479 0.221983 -0.630989 31 6 0 7.636239 0.623799 -1.203344 32 1 0 -1.529290 -2.007536 1.034097 33 1 0 -0.377526 1.030363 1.174166 34 1 0 -1.857903 0.412628 1.943323 35 1 0 -0.152502 -2.116355 -1.695924 36 1 0 -1.797968 -2.690201 -1.352825 37 1 0 -0.406230 -3.488094 -0.599727 38 1 0 -1.068209 1.232513 -1.324947 39 1 0 -2.811840 0.073835 -2.525060 40 1 0 -5.990745 -1.471396 0.941823 41 1 0 -5.207164 -0.310077 -3.124034 42 1 0 -3.530164 2.300570 2.298557 43 1 0 3.087794 -1.345572 3.205241 44 1 0 -2.671634 4.520106 -1.122786 45 1 0 5.107252 -0.929676 2.286521 46 1 0 3.104933 -0.116934 -1.428663 47 1 0 7.242290 -0.232710 1.300940 48 1 0 5.260774 0.582275 -2.434774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440679 0.000000 3 F 8.754747 4.678892 0.000000 4 O 4.612814 4.273614 6.297335 0.000000 5 N 5.080115 3.632428 6.202400 2.932885 0.000000 6 N 2.562497 5.336638 8.720376 3.128073 4.808674 7 N 5.934620 4.754025 6.548855 2.772403 1.351367 8 N 7.160731 5.000576 6.404919 4.786799 2.189888 9 N 9.352138 12.857303 15.797976 9.554463 11.091785 10 C 3.863945 2.898919 5.674041 1.405815 2.478881 11 C 2.833808 3.091531 6.369064 2.392949 3.841023 12 C 3.676586 2.969404 6.386816 2.407708 1.449787 13 C 5.019813 2.372252 4.139032 2.420031 2.919406 14 C 3.914951 4.084022 6.380081 2.822284 5.029071 15 C 1.750221 4.147267 7.839465 3.023413 4.306567 16 C 5.232356 1.352252 3.591867 3.738355 3.484238 17 C 6.260789 3.616282 3.612892 2.746778 3.661439 18 C 2.537990 6.261456 9.979108 4.399665 5.659324 19 C 6.539179 2.333995 2.345239 4.868575 4.524299 20 C 7.406575 4.111205 2.355538 4.136062 4.662789 21 C 5.963609 3.842511 6.114433 4.206092 1.342136 22 C 1.712182 6.011679 10.155036 5.140882 5.875073 23 C 7.499710 3.590402 1.340908 4.994316 5.002271 24 C 3.979072 7.641013 11.138647 5.197163 6.614121 25 C 7.076820 5.394225 6.625827 4.017624 2.090169 26 C 4.702942 8.727684 12.441586 6.562599 7.737212 27 C 4.976019 8.073213 11.083726 4.921959 6.700704 28 C 6.077846 10.004275 13.547163 7.486748 8.757062 29 C 6.293603 9.436677 12.305812 6.092769 7.852505 30 C 6.766544 10.328179 13.490651 7.289225 8.813122 31 C 8.191137 11.718750 14.750654 8.514713 10.050327 32 H 2.768231 2.332212 6.075748 3.304994 4.107574 33 H 3.275091 3.895645 7.443805 2.596670 2.073012 34 H 3.420473 2.313126 6.348063 3.355891 2.059656 35 H 4.383346 4.945660 6.933637 2.536767 5.197674 36 H 4.783726 3.891174 5.443340 3.110233 5.176299 37 H 3.818777 4.588528 7.064430 3.851306 5.940519 38 H 5.210638 4.606639 6.390633 0.977337 2.437024 39 H 6.470376 4.494291 4.497782 2.324710 3.853206 40 H 6.941053 2.570400 2.609788 5.841381 5.228743 41 H 8.361913 5.195137 2.599040 4.755512 5.455954 42 H 5.871102 3.474172 6.143495 4.882274 2.131689 43 H 2.446850 6.822071 11.114553 6.185342 6.699264 44 H 8.009876 6.395016 7.121750 4.611040 3.131434 45 H 4.433693 8.697976 12.676552 7.055971 7.977509 46 H 4.907528 7.458110 10.163702 3.999158 6.052473 47 H 6.776511 10.859280 14.538825 8.523778 9.659318 48 H 7.117305 9.916868 12.427698 6.250697 8.162692 6 7 8 9 10 6 N 0.000000 7 N 5.085922 0.000000 8 N 6.958270 2.254376 0.000000 9 N 7.612987 10.695584 12.678359 0.000000 10 C 3.233655 2.974170 4.502055 10.390411 0.000000 11 C 2.496769 4.451926 5.944964 10.052758 1.562179 12 C 3.585072 2.428850 3.609124 10.439584 1.547251 13 C 4.674340 3.424449 4.418049 11.833465 1.535111 14 C 3.026091 5.383097 7.030640 10.103158 2.553849 15 C 1.298932 4.886841 6.495055 8.872851 2.558607 16 C 5.524201 4.316693 4.703348 12.933086 2.577845 17 C 5.502281 3.704522 4.735364 12.227873 2.548654 18 C 1.377504 5.988600 7.753106 6.865356 4.443824 19 C 6.854568 5.239606 5.257041 14.229905 3.868021 20 C 6.837467 4.734096 5.283121 13.581277 3.844746 21 C 6.054924 2.198910 1.324359 12.274213 3.607320 22 C 2.315229 6.473107 7.942618 7.773865 4.817435 23 C 7.398176 5.388578 5.505703 14.501785 4.333133 24 C 2.454417 6.705064 8.599278 5.395388 5.554573 25 C 6.394704 1.323696 1.353546 11.726542 4.127547 26 C 3.744164 7.879579 9.661164 4.833057 6.841128 27 C 2.831773 6.518544 8.592734 4.833807 5.619535 28 C 4.879126 8.740308 10.587513 3.511034 7.941648 29 C 4.216940 7.530714 9.618420 3.511509 6.912430 30 C 5.073276 8.588693 10.572410 2.592009 7.977720 31 C 6.467927 9.721028 11.709110 1.163386 9.295576 32 H 3.329410 4.966399 6.102751 10.940530 2.143461 33 H 2.965217 2.734705 4.159708 9.465729 2.160792 34 H 4.070493 3.303464 3.919922 11.125264 2.194299 35 H 2.798752 5.292136 7.178389 9.322447 2.833276 36 H 4.064266 5.510229 6.988251 11.069589 2.768548 37 H 3.257917 6.386814 7.989241 10.143006 3.502394 38 H 3.789749 1.917692 4.052975 9.729074 1.934067 39 H 5.276444 3.547479 4.964006 11.527901 2.710145 40 H 7.585825 6.077224 5.815000 15.068487 4.730743 41 H 7.579171 5.307986 5.867386 13.991008 4.714181 42 H 6.408671 3.228078 2.153039 12.881661 4.017634 43 H 3.359235 7.332346 8.683391 7.744813 5.836553 44 H 7.096013 2.103180 2.150402 11.884022 4.961020 45 H 4.107438 8.285388 9.909518 5.634017 7.130739 46 H 2.451911 5.782634 7.940134 5.652849 4.841110 47 H 5.845312 9.686205 11.456062 3.493913 8.919343 48 H 4.846136 7.673803 9.822051 3.494846 7.240886 11 12 13 14 15 11 C 0.000000 12 C 2.546292 0.000000 13 C 2.526820 2.530271 0.000000 14 C 1.531163 3.906011 3.070695 0.000000 15 C 1.505857 2.910368 3.876033 2.487803 0.000000 16 C 3.158162 3.105465 1.395912 3.816188 4.491327 17 C 3.573819 3.639079 1.397120 3.633446 4.921916 18 C 3.675852 4.456346 5.914188 4.279642 2.220866 19 C 4.438980 4.407881 2.451905 4.835421 5.829636 20 C 4.748174 4.805530 2.442779 4.686285 6.174925 21 C 4.910391 2.534130 3.635779 6.129697 5.438842 22 C 3.914484 4.587968 6.198260 4.756567 2.438966 23 C 5.073716 5.089913 2.798134 5.178247 6.532038 24 C 4.942057 5.579489 7.051946 5.333247 3.584756 25 C 5.644531 3.478864 4.239854 6.575173 6.146966 26 C 6.171836 6.714559 8.346244 6.608574 4.730929 27 C 5.224335 5.835955 7.069022 5.379992 4.123783 28 C 7.364151 7.844338 9.451240 7.684584 5.978847 29 C 6.586916 7.103920 8.339606 6.652397 5.509321 30 C 7.547789 8.019607 9.453739 7.708669 6.309499 31 C 8.922269 9.342039 10.753219 9.014864 7.719949 32 H 1.094163 2.815043 2.634344 2.149902 2.107670 33 H 2.795693 1.092984 3.466966 4.149490 2.577227 34 H 2.767771 1.089815 2.828959 4.236584 3.133039 35 H 2.167218 4.189978 3.542576 1.090969 2.747426 36 H 2.172258 4.240063 2.696665 1.092969 3.442855 37 H 2.164182 4.702977 4.011935 1.093117 2.718607 38 H 3.222899 2.410372 2.733230 3.786848 3.751020 39 H 3.765410 3.871381 2.131002 3.651516 4.950245 40 H 5.148286 5.093037 3.427755 5.609239 6.469039 41 H 5.632587 5.712313 3.427829 5.395128 7.032898 42 H 5.103696 2.873692 3.945356 6.409117 5.625846 43 H 4.948621 5.465642 7.199964 5.796834 3.498946 44 H 6.490860 4.461880 5.037218 7.289467 6.982224 45 H 6.357931 6.887084 8.612552 6.915273 4.861232 46 H 4.572759 5.240239 6.225316 4.620454 3.716996 47 H 8.303064 8.744638 10.434263 8.659297 6.875134 48 H 7.050481 7.538004 8.589992 6.981737 6.140108 16 17 18 19 20 16 C 0.000000 17 C 2.371826 0.000000 18 C 6.647959 6.824681 0.000000 19 C 1.385323 2.783620 8.006881 0.000000 20 C 2.759283 1.391750 8.159401 2.425587 0.000000 21 C 3.782682 4.312296 6.826810 4.545507 5.001504 22 C 6.664431 7.301337 1.373728 8.017103 8.567473 23 C 2.368783 2.386322 8.654658 1.387149 1.386323 24 C 7.923635 7.806323 1.470194 9.274342 9.174615 25 C 4.911806 4.344579 7.249638 5.585412 5.079369 26 C 9.135543 9.164175 2.510921 10.500773 10.529371 27 C 8.126515 7.590115 2.482455 9.427137 8.960704 28 C 10.332420 10.159867 3.780322 11.689989 11.537790 29 C 9.448133 8.759354 3.762396 10.731598 10.119391 30 C 10.478369 9.984229 4.273377 11.800688 11.357548 31 C 11.824073 11.202243 5.701980 13.131880 12.565720 32 H 2.738198 3.857836 4.307905 3.969724 4.825249 33 H 4.140062 4.492978 3.631209 5.472155 5.749676 34 H 2.893304 4.122696 4.798153 4.169803 5.117395 35 H 4.551465 3.844675 4.096292 5.569382 4.992858 36 H 3.349406 3.008238 5.346663 4.130870 3.847443 37 H 4.529509 4.635438 4.295722 5.491062 5.578510 38 H 4.022905 2.900665 4.937252 5.077840 4.221293 39 H 3.352619 1.084098 6.617866 3.867657 2.148273 40 H 2.153021 3.867003 8.657649 1.083439 3.411802 41 H 3.843364 2.165798 8.927935 3.401569 1.084159 42 H 3.716482 4.806535 7.101770 4.408023 5.375633 43 H 7.583151 8.340808 2.220257 8.925111 9.593701 44 H 5.797879 4.894509 7.952137 6.368056 5.535919 45 H 9.257505 9.554641 2.744814 10.625615 10.894406 46 H 7.365725 6.632137 2.670316 8.621040 7.990719 47 H 11.262723 11.189143 4.655662 12.629260 12.565975 48 H 9.788588 8.842648 4.629909 11.017100 10.169118 21 22 23 24 25 21 C 0.000000 22 C 6.878767 0.000000 23 C 5.081201 8.855740 0.000000 24 C 7.818295 2.538509 9.809628 0.000000 25 C 2.090820 7.664810 5.634567 7.941003 0.000000 26 C 8.866710 3.027009 11.111244 1.403648 9.064015 27 C 7.976775 3.776377 9.770886 1.403177 7.743712 28 C 9.903010 4.410350 12.216706 2.425774 9.887006 29 C 9.111762 4.958423 11.005875 2.426570 8.687113 30 C 10.018850 5.218506 12.174508 2.803381 9.719735 31 C 11.244054 6.623422 13.445228 4.232003 10.795090 32 H 4.950688 4.212228 4.843825 5.688490 6.038148 33 H 3.198028 3.826917 6.132623 4.659422 3.871191 34 H 2.646995 4.617139 5.108914 6.062313 4.137656 35 H 6.410502 4.869254 5.727086 4.899995 6.527137 36 H 6.155012 5.780620 4.315830 6.397804 6.582846 37 H 7.010427 4.632000 5.932666 5.356192 7.593279 38 H 3.677781 5.671738 5.124996 5.630077 3.139418 39 H 4.691178 7.285289 3.373037 7.430411 4.280023 40 H 5.059193 8.517260 2.162672 9.988902 6.335935 41 H 5.783775 9.439759 2.145466 9.846855 5.543216 42 H 1.081138 6.947227 5.179633 8.208313 3.150435 43 H 7.614505 1.080670 9.827243 2.948232 8.470528 44 H 3.136545 8.482385 6.224700 8.502287 1.081476 45 H 9.023454 2.730545 11.354369 2.165287 9.448135 46 H 7.369221 4.041550 8.866680 2.147254 7.028281 47 H 10.757815 5.069940 13.206544 3.408763 10.802849 48 H 9.434719 5.900196 11.159373 3.409872 8.782762 26 27 28 29 30 26 C 0.000000 27 C 2.414979 0.000000 28 C 1.385013 2.789245 0.000000 29 C 2.790248 1.385862 2.427867 0.000000 30 C 2.412525 2.411777 1.403238 1.402102 0.000000 31 C 3.718175 3.718448 2.452820 2.452833 1.428623 32 H 6.807942 6.143595 8.076481 7.522834 8.394403 33 H 5.739712 4.971640 6.843103 6.210756 7.051096 34 H 7.090422 6.522355 8.310691 7.830233 8.642872 35 H 6.236461 4.691707 7.177954 5.878698 7.029403 36 H 7.690473 6.368991 8.750944 7.609904 8.720811 37 H 6.513500 5.551919 7.612074 6.803469 7.743443 38 H 6.954965 5.287163 7.811427 6.364490 7.558755 39 H 8.817941 7.034938 9.705830 8.111793 9.396390 40 H 11.156420 10.250147 12.394518 11.582011 12.595078 41 H 11.227011 9.502346 12.162589 10.583206 11.874498 42 H 9.187700 8.528127 10.304137 9.718724 10.550921 43 H 2.919808 4.322008 4.255451 5.322278 5.299210 44 H 9.624380 8.154421 10.335320 8.975979 10.041793 45 H 1.084875 3.404917 2.130452 3.875019 3.388931 46 H 3.393716 1.084102 3.873277 2.147084 3.397935 47 H 2.146757 3.873971 1.084735 3.410563 2.159786 48 H 3.875112 2.148311 3.410718 1.084872 2.158630 31 32 33 34 35 31 C 0.000000 32 H 9.794743 0.000000 33 H 8.368888 3.251924 0.000000 34 H 10.004241 2.606122 1.778964 0.000000 35 H 8.271370 3.059477 4.264960 4.748501 0.000000 36 H 10.000461 2.497122 4.716560 4.527222 1.776113 37 H 9.052808 2.474408 4.854274 4.877509 1.774175 38 H 8.726554 4.034303 2.600667 3.460840 3.491570 39 H 10.545699 4.317944 4.530464 4.581618 3.543512 40 H 13.953003 4.494502 6.149879 4.651122 6.438848 41 H 13.019762 5.805014 6.602781 6.117023 5.554435 42 H 11.822159 4.915499 3.580057 2.546953 6.846437 43 H 6.633430 5.144854 4.666773 5.398483 5.925795 44 H 11.019979 6.969017 4.766259 5.189851 7.121595 45 H 4.581290 6.839154 5.929745 7.101615 6.703214 46 H 4.596976 5.578135 4.496502 6.023327 3.831448 47 H 2.675862 8.953314 7.724832 9.145634 8.198309 48 H 2.676001 8.052649 6.709371 8.358952 6.093608 36 37 38 39 40 36 H 0.000000 37 H 1.772210 0.000000 38 H 3.990114 4.821649 0.000000 39 H 3.168906 4.709693 2.413102 0.000000 40 H 4.932573 6.134351 6.056462 4.951006 0.000000 41 H 4.519379 6.286564 4.769408 2.498747 4.300448 42 H 6.421907 7.188021 4.509074 5.361121 4.703500 43 H 6.815767 5.592530 6.666445 8.346062 9.357284 44 H 7.266686 8.338880 3.663346 4.664263 7.153824 45 H 8.001647 6.728626 7.473558 9.320427 11.192283 46 H 5.537680 4.937624 4.387126 6.020522 9.496586 47 H 9.736941 8.527012 8.837791 10.761867 13.295734 48 H 7.855288 7.214586 6.458371 8.089114 11.925421 41 42 43 44 45 41 H 0.000000 42 H 6.247584 0.000000 43 H 10.485147 7.610111 0.000000 44 H 5.810729 4.167614 9.290264 0.000000 45 H 11.663841 9.221691 2.257261 10.091310 0.000000 46 H 8.485432 7.985049 4.794050 7.413799 4.297956 47 H 13.212695 11.111189 4.703687 11.258312 2.452656 48 H 10.528490 10.131020 6.344148 8.952704 4.959858 46 47 48 46 H 0.000000 47 H 4.958010 0.000000 48 H 2.479678 4.306526 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738764 0.0624270 0.0595012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6714531979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000031 -0.000145 -0.000058 Rot= 1.000000 -0.000057 -0.000003 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3438 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1301. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3053 1658. Error on total polarization charges = 0.01024 SCF Done: E(RAPF) = -1794.20893576 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 -0.000018650 0.000010675 -0.000049502 2 9 0.000001335 0.000002378 -0.000009740 3 9 -0.000030472 -0.000002194 -0.000004866 4 8 0.000009872 -0.000000035 -0.000018178 5 7 -0.000010563 0.000035805 0.000069210 6 7 0.000016877 0.000006838 0.000016407 7 7 0.000007260 0.000020019 -0.000001266 8 7 0.000042345 -0.000001620 -0.000008984 9 7 -0.000029678 -0.000011771 0.000013829 10 6 -0.000001564 -0.000047785 0.000039030 11 6 -0.000003613 0.000030932 -0.000015804 12 6 -0.000007238 -0.000014486 -0.000031656 13 6 -0.000007147 0.000010761 -0.000050974 14 6 -0.000003946 -0.000002400 -0.000004274 15 6 0.000002102 -0.000013160 0.000041522 16 6 0.000009746 -0.000011210 0.000043414 17 6 0.000020582 0.000007844 0.000023148 18 6 -0.000018187 0.000011177 -0.000014341 19 6 -0.000024607 0.000001521 -0.000020811 20 6 -0.000034187 -0.000006931 0.000003558 21 6 -0.000003932 -0.000050247 -0.000021109 22 6 0.000015353 -0.000017521 0.000010775 23 6 0.000056949 0.000010962 0.000008108 24 6 0.000005783 -0.000004332 -0.000007602 25 6 -0.000031122 0.000006149 -0.000006401 26 6 0.000006899 0.000013207 -0.000021209 27 6 -0.000005391 -0.000008830 0.000010436 28 6 -0.000031672 -0.000006835 -0.000009293 29 6 0.000012004 -0.000002390 0.000017740 30 6 -0.000002688 -0.000003500 0.000001669 31 6 0.000042080 0.000025400 -0.000027344 32 1 0.000006902 -0.000013677 0.000007078 33 1 0.000002380 -0.000000883 -0.000001354 34 1 -0.000002518 -0.000004810 0.000012044 35 1 -0.000003420 0.000003052 0.000001039 36 1 -0.000004864 0.000000734 -0.000006730 37 1 0.000000836 -0.000002693 -0.000007226 38 1 0.000003107 0.000017626 -0.000003870 39 1 0.000001382 0.000002545 0.000001731 40 1 0.000005692 -0.000001910 0.000002504 41 1 0.000002771 0.000004641 0.000003529 42 1 -0.000001795 0.000006531 0.000014061 43 1 0.000003397 -0.000007366 -0.000005294 44 1 -0.000001088 0.000005814 0.000006328 45 1 0.000001244 -0.000003933 0.000009402 46 1 -0.000001529 0.000003498 -0.000004644 47 1 0.000004168 -0.000001471 0.000000198 48 1 -0.000001197 0.000003881 -0.000004287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069210 RMS 0.000018133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042000 RMS 0.000008676 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= -9.84D-08 DEPred=-8.76D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.87D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00090 0.00315 0.00366 0.00421 0.00713 Eigenvalues --- 0.00783 0.00981 0.01276 0.01496 0.01646 Eigenvalues --- 0.01752 0.01794 0.01866 0.02003 0.02048 Eigenvalues --- 0.02062 0.02125 0.02131 0.02158 0.02167 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02269 0.02276 Eigenvalues --- 0.02400 0.02501 0.02537 0.02919 0.03122 Eigenvalues --- 0.03856 0.04728 0.04876 0.05017 0.05353 Eigenvalues --- 0.05536 0.05607 0.05683 0.05872 0.05921 Eigenvalues --- 0.06634 0.07894 0.08404 0.09346 0.12789 Eigenvalues --- 0.14744 0.15891 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16054 0.16086 0.16151 0.16203 0.17172 Eigenvalues --- 0.17448 0.18950 0.19399 0.21976 0.22328 Eigenvalues --- 0.22669 0.23242 0.23489 0.23897 0.24210 Eigenvalues --- 0.24482 0.24636 0.24788 0.24981 0.24993 Eigenvalues --- 0.25018 0.25267 0.25678 0.25891 0.26206 Eigenvalues --- 0.27141 0.27891 0.29096 0.29429 0.30822 Eigenvalues --- 0.31672 0.32121 0.33299 0.34009 0.34433 Eigenvalues --- 0.34467 0.34475 0.34571 0.34791 0.35217 Eigenvalues --- 0.35395 0.35400 0.35473 0.35482 0.35528 Eigenvalues --- 0.35606 0.35671 0.35855 0.35889 0.36001 Eigenvalues --- 0.36700 0.40477 0.41451 0.41622 0.42312 Eigenvalues --- 0.42859 0.43522 0.45154 0.46075 0.46219 Eigenvalues --- 0.46630 0.47031 0.47382 0.47508 0.47632 Eigenvalues --- 0.47993 0.48579 0.49406 0.49811 0.52187 Eigenvalues --- 0.53015 0.54825 0.56201 0.58895 0.61447 Eigenvalues --- 0.64312 0.71715 1.28591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.68944055D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67576 -0.22067 -0.14685 -0.53358 0.22535 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00167459 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30744 -0.00004 0.00021 -0.00013 0.00008 3.30752 R2 3.23555 0.00001 -0.00008 0.00003 -0.00005 3.23550 R3 2.55539 -0.00001 0.00004 -0.00002 0.00002 2.55541 R4 2.53395 0.00003 -0.00003 0.00005 0.00001 2.53396 R5 2.65661 0.00003 -0.00012 0.00008 -0.00004 2.65656 R6 1.84690 0.00002 -0.00004 0.00003 -0.00000 1.84690 R7 2.55371 0.00003 -0.00006 0.00003 -0.00003 2.55369 R8 2.73970 0.00002 -0.00002 0.00005 0.00003 2.73973 R9 2.53627 -0.00003 0.00002 -0.00003 -0.00001 2.53626 R10 2.45463 0.00000 -0.00005 0.00002 -0.00003 2.45460 R11 2.60311 -0.00002 0.00008 -0.00004 0.00005 2.60315 R12 2.50142 -0.00000 -0.00003 0.00001 -0.00002 2.50141 R13 2.50268 0.00001 0.00000 0.00001 0.00001 2.50269 R14 2.55783 -0.00002 0.00007 -0.00005 0.00002 2.55786 R15 2.19848 -0.00004 0.00002 -0.00002 0.00000 2.19848 R16 2.95209 -0.00002 0.00002 -0.00006 -0.00004 2.95205 R17 2.92388 0.00000 -0.00002 0.00003 0.00000 2.92388 R18 2.90094 -0.00000 -0.00001 0.00000 -0.00001 2.90093 R19 2.89348 0.00001 -0.00003 0.00002 -0.00001 2.89347 R20 2.84566 0.00000 -0.00003 0.00001 -0.00002 2.84563 R21 2.06767 0.00001 -0.00000 0.00001 0.00000 2.06767 R22 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R23 2.05945 0.00001 -0.00002 0.00002 0.00000 2.05946 R24 2.63789 0.00001 -0.00008 0.00004 -0.00005 2.63785 R25 2.64018 -0.00002 0.00007 -0.00004 0.00003 2.64020 R26 2.06163 -0.00000 0.00001 -0.00001 0.00001 2.06164 R27 2.06541 0.00001 0.00000 0.00001 0.00001 2.06542 R28 2.06569 0.00000 0.00001 0.00000 0.00001 2.06570 R29 2.61788 0.00001 0.00003 0.00000 0.00004 2.61792 R30 2.63003 0.00002 -0.00005 0.00003 -0.00002 2.63000 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59597 0.00001 -0.00002 0.00002 -0.00001 2.59596 R33 2.77826 0.00000 -0.00003 0.00001 -0.00002 2.77824 R34 2.62133 -0.00001 -0.00004 -0.00000 -0.00004 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61977 -0.00001 0.00006 -0.00003 0.00003 2.61980 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04306 0.00001 -0.00000 0.00000 0.00000 2.04306 R39 2.04217 -0.00000 -0.00001 0.00000 -0.00001 2.04216 R40 2.65251 -0.00001 0.00001 -0.00000 0.00001 2.65252 R41 2.65162 -0.00001 -0.00001 0.00000 -0.00001 2.65161 R42 2.04369 0.00000 -0.00001 0.00000 -0.00000 2.04369 R43 2.61730 -0.00001 0.00004 -0.00003 0.00001 2.61731 R44 2.05012 0.00001 -0.00002 0.00002 0.00000 2.05012 R45 2.61890 0.00001 0.00000 0.00000 0.00001 2.61891 R46 2.04866 0.00000 0.00000 -0.00000 0.00000 2.04866 R47 2.65173 -0.00000 -0.00003 0.00001 -0.00002 2.65171 R48 2.04985 0.00000 -0.00002 0.00001 -0.00001 2.04985 R49 2.64959 -0.00001 0.00001 -0.00001 -0.00000 2.64959 R50 2.05011 0.00000 -0.00002 0.00001 -0.00001 2.05010 R51 2.69971 0.00002 -0.00001 0.00002 0.00001 2.69972 A1 1.56307 0.00001 -0.00005 0.00003 -0.00002 1.56305 A2 1.86967 0.00001 0.00005 0.00003 0.00008 1.86975 A3 2.09795 -0.00001 -0.00002 -0.00001 -0.00003 2.09792 A4 1.91021 -0.00000 0.00002 -0.00002 0.00000 1.91021 A5 2.27468 0.00001 0.00001 0.00002 0.00003 2.27471 A6 1.95686 0.00001 0.00003 -0.00000 0.00002 1.95689 A7 1.79358 0.00001 -0.00001 0.00001 0.00000 1.79358 A8 1.79169 0.00003 -0.00005 0.00002 -0.00004 1.79165 A9 1.87353 -0.00000 0.00007 -0.00005 0.00002 1.87356 A10 1.90495 0.00000 0.00005 0.00005 0.00009 1.90504 A11 1.93159 0.00000 -0.00003 0.00003 -0.00000 1.93158 A12 1.91894 0.00001 -0.00007 0.00002 -0.00005 1.91889 A13 1.90823 0.00000 -0.00003 -0.00001 -0.00003 1.90819 A14 1.92591 -0.00001 0.00002 -0.00005 -0.00003 1.92589 A15 1.94244 -0.00001 0.00006 -0.00005 0.00000 1.94245 A16 1.97225 -0.00000 0.00000 0.00002 0.00002 1.97228 A17 1.85448 0.00001 -0.00008 0.00008 -0.00000 1.85447 A18 1.91984 0.00002 -0.00008 0.00008 0.00000 1.91984 A19 1.89911 -0.00000 0.00001 -0.00003 -0.00002 1.89909 A20 1.87195 -0.00001 0.00009 -0.00009 -0.00000 1.87195 A21 1.94717 0.00002 -0.00006 0.00010 0.00004 1.94722 A22 1.89211 -0.00001 -0.00005 0.00002 -0.00003 1.89208 A23 1.87702 -0.00001 0.00009 -0.00007 0.00001 1.87703 A24 1.89593 -0.00000 0.00004 0.00000 0.00005 1.89598 A25 1.94517 -0.00001 -0.00002 -0.00004 -0.00005 1.94512 A26 1.90543 0.00000 -0.00001 -0.00002 -0.00002 1.90541 A27 2.14841 -0.00003 0.00014 -0.00011 0.00004 2.14845 A28 2.10584 0.00002 -0.00008 0.00006 -0.00002 2.10583 A29 2.02891 0.00001 -0.00006 0.00004 -0.00002 2.02889 A30 1.92608 -0.00001 0.00004 -0.00001 0.00002 1.92611 A31 1.93099 0.00000 0.00003 -0.00001 0.00002 1.93100 A32 1.91967 0.00001 -0.00002 0.00003 0.00001 1.91969 A33 1.89947 -0.00000 -0.00001 -0.00001 -0.00002 1.89945 A34 1.89623 -0.00000 -0.00004 0.00001 -0.00003 1.89621 A35 1.89061 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-0.00025 1.01939 D60 -3.11819 0.00000 -0.00035 0.00012 -0.00023 -3.11841 D61 1.06177 0.00000 -0.00039 0.00015 -0.00023 1.06153 D62 -1.02627 0.00000 -0.00038 0.00014 -0.00024 -1.02651 D63 1.93164 0.00000 0.00026 0.00012 0.00037 1.93201 D64 -1.24213 0.00001 0.00034 0.00010 0.00044 -1.24169 D65 -2.16896 -0.00000 0.00027 0.00012 0.00039 -2.16857 D66 0.94046 0.00000 0.00036 0.00010 0.00046 0.94092 D67 -0.10621 -0.00000 0.00030 0.00007 0.00037 -0.10584 D68 3.00321 -0.00000 0.00038 0.00005 0.00043 3.00365 D69 -0.00078 0.00000 0.00002 -0.00003 -0.00001 -0.00079 D70 -3.14128 -0.00000 0.00006 -0.00006 -0.00000 -3.14128 D71 3.13549 0.00000 -0.00008 0.00006 -0.00002 3.13547 D72 -0.00501 0.00000 -0.00004 0.00003 -0.00001 -0.00502 D73 3.14071 0.00000 -0.00006 0.00007 0.00000 3.14072 D74 0.00747 0.00000 -0.00009 0.00008 -0.00002 0.00746 D75 0.00430 -0.00000 0.00004 -0.00003 0.00001 0.00431 D76 -3.12894 -0.00000 0.00000 -0.00001 -0.00001 -3.12895 D77 -3.13838 -0.00000 0.00006 -0.00005 0.00001 -3.13837 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D96 -3.13994 -0.00000 -0.00001 0.00000 -0.00001 -3.13994 D97 3.14091 -0.00000 0.00001 0.00000 0.00001 3.14091 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00212 -0.00000 -0.00001 0.00001 0.00000 -0.00212 D100 3.13788 0.00000 -0.00001 0.00001 -0.00000 3.13788 D101 -3.13701 -0.00000 -0.00018 0.00001 -0.00017 -3.13718 D102 0.01122 -0.00000 -0.00041 0.00001 -0.00039 0.01083 D103 0.00418 -0.00000 -0.00017 -0.00001 -0.00018 0.00400 D104 -3.13077 -0.00000 -0.00039 -0.00001 -0.00040 -3.13117 D105 3.13791 -0.00000 0.00015 -0.00001 0.00013 3.13804 D106 -0.00177 -0.00000 0.00013 -0.00002 0.00011 -0.00165 D107 -0.00329 0.00000 0.00013 0.00001 0.00014 -0.00315 D108 3.14022 0.00000 0.00012 0.00000 0.00012 3.14034 D109 -0.00222 0.00000 0.00008 0.00002 0.00010 -0.00212 D110 -3.14058 -0.00000 -0.00001 -0.00001 -0.00002 -3.14060 D111 3.13284 0.00000 0.00030 0.00002 0.00032 3.13316 D112 -0.00552 0.00000 0.00021 -0.00001 0.00020 -0.00532 D113 0.00046 -0.00000 -0.00001 -0.00002 -0.00002 0.00043 D114 -3.13991 -0.00000 -0.00005 0.00000 -0.00005 -3.13996 D115 3.14010 -0.00000 0.00001 -0.00001 -0.00000 3.14010 D116 -0.00026 -0.00000 -0.00003 0.00001 -0.00003 -0.00029 D117 -0.00069 -0.00000 0.00005 -0.00002 0.00002 -0.00067 D118 -3.14105 -0.00000 0.00001 -0.00004 -0.00003 -3.14108 D119 3.13768 0.00000 0.00014 0.00000 0.00014 3.13782 D120 -0.00268 0.00000 0.00010 -0.00001 0.00009 -0.00259 D121 0.00157 0.00000 -0.00009 0.00002 -0.00006 0.00151 D122 -3.14126 0.00000 -0.00005 0.00004 -0.00001 -3.14127 D123 -3.14124 -0.00000 -0.00004 0.00001 -0.00003 -3.14128 D124 -0.00089 0.00000 -0.00000 0.00002 0.00002 -0.00087 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.010817 0.000006 NO RMS Displacement 0.001675 0.000004 NO Predicted change in Energy=-7.520615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751535 -1.708301 2.572963 2 9 0 -3.570854 -1.129182 1.738227 3 9 0 -7.009533 -1.119407 -1.434714 4 8 0 -0.871507 0.277306 -1.261629 5 7 0 -2.126077 2.043740 0.715010 6 7 0 1.548583 -1.019880 0.236885 7 7 0 -1.817277 2.737724 -0.402657 8 7 0 -3.475696 3.768302 0.724212 9 7 0 8.650533 0.951710 -1.669014 10 6 0 -1.560213 -0.213691 -0.138749 11 6 0 -0.887935 -1.564433 0.266074 12 6 0 -1.435782 0.805523 1.018710 13 6 0 -3.037366 -0.461909 -0.474835 14 6 0 -0.806825 -2.523932 -0.924399 15 6 0 0.477198 -1.382990 0.875219 16 6 0 -3.969386 -0.903286 0.465923 17 6 0 -3.517340 -0.256462 -1.770754 18 6 0 2.651318 -0.969370 1.060903 19 6 0 -5.304641 -1.131384 0.175683 20 6 0 -4.848918 -0.471698 -2.113543 21 6 0 -3.115666 2.669941 1.370681 22 6 0 2.404412 -1.311356 2.368267 23 6 0 -5.721733 -0.906086 -1.127928 24 6 0 3.946757 -0.565660 0.494955 25 6 0 -2.656926 3.759845 -0.353594 26 6 0 5.126006 -0.591458 1.255839 27 6 0 4.015316 -0.141310 -0.840753 28 6 0 6.335896 -0.202136 0.705499 29 6 0 5.220180 0.249698 -1.402925 30 6 0 6.390257 0.222356 -0.630875 31 6 0 7.636005 0.624298 -1.203181 32 1 0 -1.529456 -2.007891 1.033534 33 1 0 -0.377404 1.029616 1.174389 34 1 0 -1.858074 0.412154 1.943173 35 1 0 -0.152910 -2.116171 -1.696634 36 1 0 -1.798246 -2.690276 -1.353360 37 1 0 -0.406277 -3.488113 -0.600626 38 1 0 -1.068001 1.232598 -1.324801 39 1 0 -2.812490 0.074917 -2.524837 40 1 0 -5.990548 -1.472328 0.941923 41 1 0 -5.207892 -0.308790 -3.123492 42 1 0 -3.529883 2.300525 2.298482 43 1 0 3.087616 -1.347483 3.204789 44 1 0 -2.669527 4.520939 -1.121815 45 1 0 5.106129 -0.923952 2.288316 46 1 0 3.105683 -0.121888 -1.430222 47 1 0 7.241075 -0.227042 1.302721 48 1 0 5.261481 0.577486 -2.436262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440181 0.000000 3 F 8.754567 4.678906 0.000000 4 O 4.613133 4.273618 6.297311 0.000000 5 N 5.080399 3.633426 6.202818 2.932804 0.000000 6 N 2.562513 5.336160 8.720407 3.128109 4.808066 7 N 5.934665 4.755142 6.549972 2.772359 1.351352 8 N 7.161043 5.002262 6.406142 4.786692 2.189902 9 N 9.352230 12.856971 15.798168 9.554582 11.091053 10 C 3.864119 2.898937 5.674058 1.405793 2.478932 11 C 2.833778 3.091073 6.369042 2.392937 3.841023 12 C 3.676869 2.969734 6.386810 2.407772 1.449801 13 C 5.019795 2.372237 4.139056 2.420006 2.919667 14 C 3.914752 4.083474 6.380180 2.822205 5.029087 15 C 1.750264 4.146797 7.839414 3.023525 4.306413 16 C 5.232090 1.352263 3.591883 3.738327 3.484939 17 C 6.260911 3.616276 3.612895 2.746734 3.661361 18 C 2.538016 6.260969 9.979111 4.399847 5.658797 19 C 6.538888 2.334003 2.345246 4.868568 4.524992 20 C 7.406592 4.111188 2.355545 4.136009 4.662832 21 C 5.964036 3.843907 6.114868 4.205949 1.342132 22 C 1.712154 6.011152 10.154894 5.141171 5.874970 23 C 7.499556 3.590389 1.340915 4.994295 5.002663 24 C 3.979095 7.640533 11.138696 5.197292 6.613373 25 C 7.076932 5.395699 6.627301 4.017503 2.090151 26 C 4.702994 8.726810 12.441428 6.562207 7.734952 27 C 4.976061 8.073227 11.084076 4.922744 6.701608 28 C 6.077915 10.003481 13.547043 7.486395 8.754944 29 C 6.293667 9.436653 12.306151 6.093388 7.853136 30 C 6.766624 10.327779 13.490769 7.289313 8.812309 31 C 8.191228 11.718372 14.750793 8.514786 10.049504 32 H 2.768125 2.331528 6.075598 3.304965 4.107691 33 H 3.275164 3.895695 7.443847 2.596978 2.073002 34 H 3.420968 2.313295 6.347703 3.355928 2.059680 35 H 4.383359 4.945175 6.933644 2.536600 5.197526 36 H 4.783479 3.890638 5.443506 3.110274 5.176538 37 H 3.818367 4.587955 7.064663 3.851200 5.940540 38 H 5.210774 4.606996 6.391073 0.977336 2.436864 39 H 6.470681 4.494294 4.497771 2.324666 3.852796 40 H 6.940581 2.570364 2.609844 5.841356 5.229566 41 H 8.361997 5.195117 2.599034 4.755447 5.455829 42 H 5.871674 3.475407 6.143342 4.882087 2.131664 43 H 2.446767 6.821559 11.114379 6.185748 6.699402 44 H 8.009899 6.396569 7.123698 4.610949 3.131418 45 H 4.433815 8.696824 12.676294 7.055300 7.974164 46 H 4.907567 7.458542 10.164284 4.000727 6.055021 47 H 6.776561 10.858237 14.538559 8.523159 9.656366 48 H 7.117357 9.917117 12.428207 6.251673 8.164340 6 7 8 9 10 6 N 0.000000 7 N 5.085039 0.000000 8 N 6.957554 2.254391 0.000000 9 N 7.612971 10.694324 12.676994 0.000000 10 C 3.233520 2.974320 4.502227 10.390342 0.000000 11 C 2.496800 4.451903 5.945121 10.052757 1.562160 12 C 3.584659 2.428832 3.609160 10.439301 1.547253 13 C 4.674270 3.425124 4.418657 11.833485 1.535105 14 C 3.026334 5.383145 7.030860 10.103275 2.553831 15 C 1.298916 4.886498 6.494920 8.872843 2.558600 16 C 5.523951 4.317750 4.704697 12.932956 2.577845 17 C 5.502453 3.705003 4.735537 12.228130 2.548650 18 C 1.377528 5.987729 7.752368 6.865390 4.443783 19 C 6.854404 5.240819 5.258597 14.229866 3.868045 20 C 6.837619 4.734804 5.283577 13.581564 3.844732 21 C 6.054378 2.198895 1.324364 12.273366 3.607374 22 C 2.315209 6.472691 7.942388 7.774004 4.817494 23 C 7.398185 5.389633 5.506814 14.501938 4.333144 24 C 2.454415 6.703889 8.598174 5.395432 5.554473 25 C 6.393806 1.323688 1.353559 11.724956 4.127703 26 C 3.744299 7.876753 9.658127 4.833056 6.840549 27 C 2.831600 6.519195 8.593570 4.833834 5.620015 28 C 4.879208 8.737563 10.584520 3.511014 7.941122 29 C 4.216804 7.531043 9.618916 3.511545 6.912786 30 C 5.073260 8.587361 10.571046 2.592015 7.977612 31 C 6.467907 9.719668 11.707669 1.163386 9.295465 32 H 3.329435 4.966523 6.103108 10.940530 2.143442 33 H 2.964587 2.734583 4.159625 9.465446 2.160829 34 H 4.070314 3.303462 3.919987 11.125190 2.194266 35 H 2.799183 5.291955 7.178330 9.322729 2.833185 36 H 4.064525 5.510661 6.988803 11.069810 2.768649 37 H 3.258078 6.386796 7.989498 10.142943 3.502390 38 H 3.789332 1.917594 4.052807 9.728684 1.934100 39 H 5.276803 3.547483 4.963592 11.528318 2.710149 40 H 7.585531 6.078538 5.816878 15.068319 4.730739 41 H 7.579428 5.308527 5.867538 13.991438 4.714159 42 H 6.408283 3.228052 2.153052 12.881105 4.017584 43 H 3.359226 7.332159 8.683408 7.745082 5.836697 44 H 7.095012 2.103182 2.150392 11.882028 4.961222 45 H 4.107762 8.281470 9.905119 5.633948 7.129883 46 H 2.451570 5.785223 7.942903 5.652875 4.842202 47 H 5.845431 9.682556 11.451927 3.493886 8.918558 48 H 4.845917 7.675350 9.823857 3.494909 7.241549 11 12 13 14 15 11 C 0.000000 12 C 2.546231 0.000000 13 C 2.526769 2.530244 0.000000 14 C 1.531157 3.905961 3.070726 0.000000 15 C 1.505845 2.910270 3.875977 2.487788 0.000000 16 C 3.157910 3.105600 1.395888 3.815924 4.491075 17 C 3.573965 3.638929 1.397136 3.633817 4.922049 18 C 3.675890 4.456054 5.914147 4.279818 2.220891 19 C 4.438806 4.407990 2.451920 4.835258 5.829436 20 C 4.748267 4.805393 2.442781 4.686602 6.175003 21 C 4.910486 2.534156 3.636007 6.129801 5.438787 22 C 3.914437 4.587982 6.198205 4.756473 2.438951 23 C 5.073683 5.089895 2.798151 5.178336 6.531981 24 C 4.942082 5.579085 7.051895 5.333473 3.584754 25 C 5.644578 3.478855 4.240594 6.575298 6.146663 26 C 6.172018 6.713036 8.345817 6.609568 4.731047 27 C 5.224195 5.836828 7.069441 5.379305 4.123664 28 C 7.364284 7.842988 9.450857 7.685426 5.978926 29 C 6.586782 7.104583 8.339952 6.651828 5.509218 30 C 7.547795 8.019233 9.453710 7.708842 6.309494 31 C 8.922264 9.341679 10.753194 9.015013 7.719939 32 H 1.094166 2.815012 2.634204 2.149882 2.107659 33 H 2.795491 1.092986 3.466985 4.149339 2.576919 34 H 2.767802 1.089817 2.828689 4.236590 3.133140 35 H 2.167233 4.189887 3.542522 1.090972 2.747547 36 H 2.172269 4.240131 2.696822 1.092974 3.442849 37 H 2.164187 4.702918 4.012028 1.093121 2.718490 38 H 3.222839 2.410332 2.733531 3.786826 3.750871 39 H 3.765709 3.871155 2.131023 3.652138 4.950548 40 H 5.148002 5.093171 3.427745 5.608923 6.468708 41 H 5.632746 5.712123 3.427829 5.395577 7.033054 42 H 5.103771 2.873692 3.945238 6.409165 5.625892 43 H 4.948547 5.465848 7.199950 5.796628 3.498919 44 H 6.490922 4.461871 5.038121 7.289639 6.981862 45 H 6.358339 6.884735 8.611910 6.916972 4.861539 46 H 4.572455 5.242353 6.226189 4.618809 3.716768 47 H 8.303255 8.742694 10.433658 8.660512 6.875245 48 H 7.050231 7.539375 8.590599 6.980606 6.139929 16 17 18 19 20 16 C 0.000000 17 C 2.371804 0.000000 18 C 6.647714 6.824871 0.000000 19 C 1.385343 2.783623 8.006695 0.000000 20 C 2.759255 1.391737 8.159555 2.425577 0.000000 21 C 3.783567 4.312052 6.826321 4.546395 5.001388 22 C 6.664139 7.301469 1.373724 8.016815 8.567523 23 C 2.368773 2.386333 8.654650 1.387129 1.386339 24 C 7.923393 7.806521 1.470184 9.274176 9.174802 25 C 4.913141 4.345040 7.248706 5.587008 5.080178 26 C 9.134953 9.164056 2.510955 10.500317 10.529302 27 C 8.126714 7.590722 2.482432 9.427353 8.961238 28 C 10.331885 10.159775 3.780353 11.689581 11.537752 29 C 9.448286 8.759895 3.762397 10.731788 10.119888 30 C 10.478179 9.984441 4.273405 11.800584 11.357776 31 C 11.823896 11.202454 5.702013 13.131794 12.565957 32 H 2.737808 3.857877 4.307917 3.969407 4.825226 33 H 4.140094 4.493001 3.630700 5.472203 5.749686 34 H 2.893146 4.122313 4.798086 4.169575 5.116961 35 H 4.551179 3.844918 4.096689 5.569175 4.993055 36 H 3.349175 3.008813 5.346850 4.130729 3.847931 37 H 4.529305 4.635891 4.295769 5.490975 5.578955 38 H 4.023274 2.900936 4.936961 5.078286 4.221620 39 H 3.352601 1.084096 6.618253 3.867659 2.148253 40 H 2.153017 3.867003 8.657308 1.083437 3.411811 41 H 3.843335 2.165781 8.928198 3.401555 1.084157 42 H 3.716967 4.805936 7.101483 4.408406 5.375039 43 H 7.582874 8.340970 2.220263 8.924806 9.593760 44 H 5.799377 4.895250 7.951047 6.369937 5.537120 45 H 9.256701 9.554360 2.744941 10.624989 10.894212 46 H 7.366312 6.633137 2.670277 8.621576 7.991557 47 H 11.261970 11.188860 4.655684 12.628660 12.565773 48 H 9.788988 8.843419 4.629890 11.017506 10.169814 21 22 23 24 25 21 C 0.000000 22 C 6.878748 0.000000 23 C 5.081595 8.855612 0.000000 24 C 7.817533 2.538541 9.809655 0.000000 25 C 2.090803 7.664383 5.635916 7.939689 0.000000 26 C 8.864258 3.027015 11.111020 1.403653 9.060803 27 C 7.977748 3.776484 9.771257 1.403171 7.744362 28 C 9.900672 4.410411 12.216522 2.425791 9.883816 29 C 9.112453 4.958561 11.006222 2.426595 8.687407 30 C 10.017957 5.218629 12.174594 2.803418 9.718139 31 C 11.243124 6.623561 13.445330 4.232046 10.793419 32 H 4.950944 4.212125 4.843663 5.688498 6.038385 33 H 3.198011 3.826747 6.132655 4.658852 3.871060 34 H 2.647053 4.617357 5.108549 6.062138 4.137673 35 H 6.410399 4.869399 5.727086 4.900450 6.526976 36 H 6.155317 5.780508 4.316005 6.398072 6.583383 37 H 7.010597 4.631692 5.932873 5.356298 7.593375 38 H 3.677568 5.671694 5.125422 5.629657 3.139252 39 H 4.690536 7.285623 3.373042 7.430808 4.279859 40 H 5.060353 8.516791 2.162678 9.988586 6.337747 41 H 5.783411 9.439901 2.145477 9.847169 5.543785 42 H 1.081138 6.947403 5.179464 8.207793 3.150425 43 H 7.614745 1.080666 9.827099 2.948317 8.470339 44 H 3.136522 8.481816 6.226444 8.500743 1.081474 45 H 9.019758 2.730521 11.354014 2.165332 9.443657 46 H 7.371876 4.041675 8.867334 2.147241 7.030978 47 H 10.754497 5.069953 13.206193 3.408765 10.798568 48 H 9.436513 5.900345 11.159915 3.409884 8.784423 26 27 28 29 30 26 C 0.000000 27 C 2.414946 0.000000 28 C 1.385019 2.789209 0.000000 29 C 2.790240 1.385866 2.427844 0.000000 30 C 2.412533 2.411773 1.403227 1.402101 0.000000 31 C 3.718190 3.718454 2.452822 2.452841 1.428628 32 H 6.808148 6.143417 8.076641 7.522675 8.394410 33 H 5.737773 4.972710 6.841452 6.211583 7.050665 34 H 7.089220 6.523287 8.309653 7.830993 8.642726 35 H 6.237692 4.691131 7.179023 5.878240 7.029764 36 H 7.691439 6.368477 8.751800 7.609482 8.721066 37 H 6.514846 5.550606 7.613179 6.802348 7.743472 38 H 6.953604 5.287914 7.810139 6.365016 7.558289 39 H 8.818010 7.035754 9.705916 8.112524 9.396775 40 H 11.155817 10.250213 12.393971 11.582061 12.594840 41 H 11.227105 9.502974 12.162713 10.583806 11.874860 42 H 9.185591 8.529207 10.302160 9.719564 10.550312 43 H 2.919762 4.322255 4.255537 5.322579 5.299448 44 H 9.620820 8.154918 10.331706 8.976079 10.039846 45 H 1.084876 3.404919 2.130412 3.875012 3.388906 46 H 3.393689 1.084104 3.873244 2.147073 3.397923 47 H 2.146744 3.873933 1.084732 3.410545 2.159779 48 H 3.875099 2.148312 3.410695 1.084867 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794743 0.000000 33 H 8.368503 3.251694 0.000000 34 H 10.004103 2.606156 1.778953 0.000000 35 H 8.271690 3.059480 4.264873 4.748495 0.000000 36 H 10.000702 2.497030 4.716557 4.527227 1.776109 37 H 9.052805 2.474483 4.854007 4.877572 1.774163 38 H 8.726084 4.034285 2.600784 3.460780 3.491405 39 H 10.546073 4.318132 4.530494 4.581239 3.544031 40 H 13.952787 4.494058 6.149891 4.650926 6.438520 41 H 13.020136 5.805058 6.602782 6.116546 5.554763 42 H 11.821524 4.915715 3.580073 2.546985 6.846320 43 H 6.633699 5.144691 4.666849 5.398874 5.925861 44 H 11.017913 6.969284 4.766101 5.189868 7.121447 45 H 4.581255 6.839620 5.926752 7.099607 6.705125 46 H 4.596973 5.577779 4.499095 6.025270 3.829696 47 H 2.675873 8.953552 7.722491 9.144029 8.199753 48 H 2.676012 8.052359 6.711054 8.360314 6.092493 36 37 38 39 40 36 H 0.000000 37 H 1.772211 0.000000 38 H 3.990366 4.821558 0.000000 39 H 3.169755 4.710375 2.413204 0.000000 40 H 4.932253 6.134080 6.056908 4.951004 0.000000 41 H 4.520015 6.287166 4.769681 2.498713 4.300462 42 H 6.422042 7.188190 4.508826 5.360261 4.704205 43 H 6.815531 5.592026 6.666570 8.346441 9.356773 44 H 7.267350 8.338996 3.663233 4.664335 7.155938 45 H 8.003256 6.731086 7.471627 9.320339 11.191503 46 H 5.536339 4.934933 4.389235 6.021768 9.496957 47 H 9.738152 8.528733 8.836015 10.761763 13.294990 48 H 7.854342 7.212637 6.459634 8.090083 11.925688 41 42 43 44 45 41 H 0.000000 42 H 6.246763 0.000000 43 H 10.485298 7.610561 0.000000 44 H 5.811738 4.167600 9.289917 0.000000 45 H 11.663838 9.218354 2.256922 10.086459 0.000000 46 H 8.486320 7.987619 4.794344 7.416469 4.297978 47 H 13.212676 11.108270 4.703666 11.253521 2.452565 48 H 10.529271 10.132855 6.344497 8.954300 4.959847 46 47 48 46 H 0.000000 47 H 4.957973 0.000000 48 H 2.479658 4.306512 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738394 0.0624309 0.0595031 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6540468787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000029 -0.000131 0.000007 Rot= 1.000000 -0.000059 -0.000006 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3385 2815. Error on total polarization charges = 0.01024 SCF Done: E(RAPF) = -1794.20893584 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027072 0.000004955 -0.000067194 2 9 -0.000003218 0.000006748 -0.000011364 3 9 -0.000025793 -0.000001651 -0.000001556 4 8 0.000019744 0.000005191 -0.000019914 5 7 -0.000006909 0.000019132 0.000076042 6 7 0.000029343 0.000003713 0.000014161 7 7 0.000003835 0.000019576 -0.000016733 8 7 0.000040003 -0.000027272 -0.000027542 9 7 -0.000033793 -0.000002871 0.000014983 10 6 -0.000010125 -0.000048434 0.000049932 11 6 -0.000003369 0.000023885 -0.000016526 12 6 -0.000011607 -0.000008170 -0.000034228 13 6 -0.000008791 0.000017924 -0.000076403 14 6 -0.000002115 -0.000009746 -0.000013246 15 6 0.000000507 -0.000012454 0.000066969 16 6 -0.000005886 -0.000017559 0.000059385 17 6 0.000024492 0.000010019 0.000030562 18 6 -0.000037314 0.000004018 -0.000021639 19 6 -0.000007230 0.000002918 -0.000007897 20 6 -0.000043485 -0.000010451 0.000008468 21 6 -0.000000952 -0.000043585 -0.000004454 22 6 0.000027558 -0.000008237 0.000021597 23 6 0.000054467 0.000014903 -0.000012266 24 6 0.000015111 -0.000002925 -0.000004154 25 6 -0.000028572 0.000031977 0.000005334 26 6 0.000014669 0.000012767 -0.000020360 27 6 -0.000008092 -0.000003791 -0.000005165 28 6 -0.000038581 -0.000010018 0.000001559 29 6 0.000010275 -0.000003720 0.000025961 30 6 -0.000002110 0.000007462 -0.000008439 31 6 0.000045032 0.000006591 -0.000026332 32 1 0.000014347 -0.000013324 0.000004887 33 1 0.000000829 0.000000146 -0.000004022 34 1 -0.000003997 -0.000005010 0.000011605 35 1 -0.000003671 0.000004556 0.000003205 36 1 -0.000003211 0.000002975 -0.000004880 37 1 -0.000001909 -0.000001223 -0.000006246 38 1 0.000001186 0.000018362 -0.000002415 39 1 0.000003667 0.000001169 0.000002381 40 1 0.000003022 -0.000002895 0.000001539 41 1 0.000001369 0.000004775 0.000002466 42 1 -0.000001525 0.000009370 0.000015726 43 1 0.000005589 -0.000006399 -0.000006842 44 1 -0.000000137 0.000004963 0.000003332 45 1 0.000000185 -0.000004695 0.000008774 46 1 0.000000315 0.000002520 -0.000002620 47 1 0.000006081 -0.000001015 0.000000718 48 1 -0.000002160 0.000004830 -0.000007149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076403 RMS 0.000021080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054518 RMS 0.000010176 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -8.31D-08 DEPred=-7.52D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.69D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00066 0.00286 0.00350 0.00418 0.00739 Eigenvalues --- 0.00780 0.00979 0.01280 0.01497 0.01648 Eigenvalues --- 0.01759 0.01791 0.01875 0.02005 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02157 0.02167 Eigenvalues --- 0.02171 0.02172 0.02184 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02277 Eigenvalues --- 0.02408 0.02502 0.02537 0.02914 0.03403 Eigenvalues --- 0.03844 0.04814 0.04948 0.05272 0.05387 Eigenvalues --- 0.05596 0.05619 0.05685 0.05879 0.05939 Eigenvalues --- 0.06656 0.08012 0.08450 0.09346 0.12821 Eigenvalues --- 0.14675 0.15935 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16060 0.16074 0.16131 0.16318 0.17117 Eigenvalues --- 0.17583 0.18863 0.19618 0.21988 0.22336 Eigenvalues --- 0.22654 0.23339 0.23601 0.23891 0.24225 Eigenvalues --- 0.24371 0.24626 0.24810 0.24989 0.25002 Eigenvalues --- 0.25114 0.25268 0.25549 0.25807 0.26281 Eigenvalues --- 0.26885 0.27850 0.28870 0.29355 0.30898 Eigenvalues --- 0.31659 0.32284 0.33370 0.34254 0.34442 Eigenvalues --- 0.34474 0.34515 0.34568 0.34799 0.35225 Eigenvalues --- 0.35391 0.35400 0.35469 0.35489 0.35526 Eigenvalues --- 0.35599 0.35608 0.35866 0.35948 0.36076 Eigenvalues --- 0.37127 0.40324 0.41298 0.41585 0.42328 Eigenvalues --- 0.42863 0.43426 0.45101 0.45762 0.46266 Eigenvalues --- 0.46634 0.46966 0.47465 0.47492 0.47543 Eigenvalues --- 0.48111 0.48348 0.49420 0.50597 0.52338 Eigenvalues --- 0.53056 0.55278 0.56403 0.59450 0.61426 Eigenvalues --- 0.64776 0.70389 1.27778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.74641721D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.09570 -1.00761 0.22191 -0.31001 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229138 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30752 -0.00005 0.00016 -0.00014 0.00002 3.30754 R2 3.23550 0.00002 -0.00008 0.00003 -0.00005 3.23545 R3 2.55541 -0.00001 0.00004 -0.00003 0.00000 2.55541 R4 2.53396 0.00003 -0.00000 0.00004 0.00004 2.53401 R5 2.65656 0.00004 -0.00008 0.00007 -0.00002 2.65655 R6 1.84690 0.00002 -0.00001 0.00001 -0.00000 1.84689 R7 2.55369 0.00005 -0.00005 0.00005 0.00000 2.55369 R8 2.73973 0.00001 0.00002 0.00001 0.00003 2.73975 R9 2.53626 -0.00003 0.00000 -0.00003 -0.00003 2.53623 R10 2.45460 0.00001 -0.00005 0.00003 -0.00002 2.45457 R11 2.60315 -0.00003 0.00008 -0.00004 0.00003 2.60318 R12 2.50141 0.00000 -0.00002 0.00001 -0.00001 2.50140 R13 2.50269 0.00001 0.00001 0.00002 0.00003 2.50271 R14 2.55786 -0.00003 0.00005 -0.00004 0.00001 2.55787 R15 2.19848 -0.00004 0.00001 -0.00001 -0.00000 2.19848 R16 2.95205 -0.00000 -0.00003 -0.00003 -0.00006 2.95200 R17 2.92388 -0.00000 -0.00000 -0.00003 -0.00003 2.92385 R18 2.90093 0.00000 -0.00001 -0.00001 -0.00002 2.90091 R19 2.89347 0.00001 -0.00002 0.00001 -0.00001 2.89346 R20 2.84563 0.00001 -0.00003 0.00002 -0.00001 2.84562 R21 2.06767 0.00000 0.00000 0.00001 0.00001 2.06768 R22 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R23 2.05946 0.00001 -0.00000 0.00002 0.00001 2.05947 R24 2.63785 0.00003 -0.00007 0.00005 -0.00003 2.63782 R25 2.64020 -0.00003 0.00005 -0.00005 0.00001 2.64021 R26 2.06164 -0.00001 0.00001 -0.00001 0.00000 2.06164 R27 2.06542 0.00000 0.00001 0.00000 0.00001 2.06544 R28 2.06570 0.00000 0.00001 0.00000 0.00001 2.06571 R29 2.61792 -0.00000 0.00005 -0.00000 0.00004 2.61796 R30 2.63000 0.00002 -0.00004 0.00003 -0.00001 2.62999 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59596 0.00001 -0.00001 0.00002 0.00001 2.59597 R33 2.77824 0.00001 -0.00003 0.00001 -0.00001 2.77823 R34 2.62129 0.00000 -0.00005 0.00000 -0.00005 2.62125 R35 2.04740 -0.00000 -0.00001 -0.00000 -0.00001 2.04739 R36 2.61980 -0.00002 0.00005 -0.00004 0.00001 2.61982 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00001 2.04875 R38 2.04306 0.00001 -0.00000 0.00001 0.00000 2.04306 R39 2.04216 -0.00000 -0.00001 -0.00000 -0.00001 2.04215 R40 2.65252 -0.00001 0.00002 -0.00000 0.00001 2.65253 R41 2.65161 -0.00000 -0.00001 -0.00001 -0.00002 2.65158 R42 2.04369 0.00000 -0.00001 0.00001 0.00000 2.04369 R43 2.61731 -0.00002 0.00003 -0.00002 0.00001 2.61731 R44 2.05012 0.00001 -0.00001 0.00001 0.00001 2.05012 R45 2.61891 0.00000 0.00001 0.00001 0.00001 2.61892 R46 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R47 2.65171 0.00000 -0.00003 0.00000 -0.00003 2.65169 R48 2.04985 0.00001 -0.00001 0.00001 -0.00000 2.04984 R49 2.64959 -0.00001 0.00000 -0.00001 -0.00001 2.64957 R50 2.05010 0.00001 -0.00002 0.00001 -0.00001 2.05009 R51 2.69972 0.00001 0.00000 0.00002 0.00002 2.69973 A1 1.56305 0.00001 -0.00004 0.00003 -0.00001 1.56304 A2 1.86975 0.00001 0.00010 0.00000 0.00010 1.86985 A3 2.09792 0.00000 -0.00003 -0.00002 -0.00005 2.09787 A4 1.91021 -0.00001 0.00001 -0.00001 0.00000 1.91021 A5 2.27471 0.00001 0.00003 0.00002 0.00005 2.27476 A6 1.95689 0.00001 0.00003 -0.00001 0.00002 1.95691 A7 1.79358 0.00001 -0.00000 0.00001 0.00001 1.79359 A8 1.79165 0.00004 -0.00006 0.00005 -0.00000 1.79165 A9 1.87356 -0.00001 0.00005 -0.00001 0.00004 1.87360 A10 1.90504 -0.00000 0.00012 -0.00007 0.00005 1.90509 A11 1.93158 0.00001 -0.00001 -0.00003 -0.00004 1.93154 A12 1.91889 0.00002 -0.00008 0.00009 0.00000 1.91890 A13 1.90819 0.00001 -0.00005 0.00007 0.00002 1.90821 A14 1.92589 -0.00002 -0.00002 -0.00004 -0.00007 1.92582 A15 1.94245 -0.00002 0.00002 -0.00004 -0.00001 1.94243 A16 1.97228 0.00000 0.00002 0.00004 0.00006 1.97234 A17 1.85447 0.00001 -0.00003 0.00007 0.00004 1.85451 A18 1.91984 0.00001 -0.00003 0.00004 0.00001 1.91985 A19 1.89909 -0.00000 -0.00002 -0.00004 -0.00006 1.89903 A20 1.87195 -0.00001 0.00003 -0.00008 -0.00004 1.87191 A21 1.94722 0.00001 0.00003 -0.00004 -0.00001 1.94721 A22 1.89208 -0.00000 -0.00005 -0.00001 -0.00006 1.89202 A23 1.87703 -0.00001 0.00004 0.00001 0.00005 1.87708 A24 1.89598 -0.00000 0.00006 -0.00000 0.00006 1.89604 A25 1.94512 -0.00000 -0.00006 0.00003 -0.00003 1.94509 A26 1.90541 0.00000 -0.00003 0.00001 -0.00001 1.90540 A27 2.14845 -0.00003 0.00009 -0.00007 0.00002 2.14847 A28 2.10583 0.00001 -0.00004 0.00003 -0.00002 2.10581 A29 2.02889 0.00001 -0.00004 0.00004 -0.00000 2.02889 A30 1.92611 -0.00001 0.00004 -0.00001 0.00003 1.92613 A31 1.93100 -0.00000 0.00003 -0.00002 0.00001 1.93101 A32 1.91969 0.00001 0.00000 0.00002 0.00002 1.91971 A33 1.89945 0.00000 -0.00002 -0.00000 -0.00002 1.89943 A34 1.89621 0.00000 -0.00004 0.00002 -0.00003 1.89618 A35 1.89060 -0.00000 -0.00001 0.00000 -0.00001 1.89059 A36 1.98162 -0.00000 -0.00002 0.00002 -0.00001 1.98161 A37 2.10840 -0.00001 -0.00009 -0.00002 -0.00011 2.10829 A38 2.19277 0.00001 0.00011 0.00000 0.00012 2.19289 A39 2.08305 0.00001 -0.00001 0.00001 0.00001 2.08306 A40 2.04168 0.00001 -0.00005 0.00003 -0.00002 2.04166 A41 2.15846 -0.00002 0.00005 -0.00004 0.00001 2.15846 A42 2.13460 -0.00000 0.00001 -0.00001 -0.00001 2.13460 A43 2.05644 -0.00000 0.00002 0.00000 0.00002 2.05646 A44 2.09211 0.00001 -0.00002 0.00001 -0.00001 2.09209 A45 2.00015 0.00000 -0.00007 0.00002 -0.00005 2.00010 A46 2.07735 -0.00000 -0.00002 -0.00001 -0.00003 2.07732 A47 2.20568 -0.00000 0.00010 -0.00001 0.00008 2.20577 A48 2.04875 -0.00000 -0.00001 -0.00000 -0.00002 2.04874 A49 2.11045 -0.00000 -0.00004 -0.00001 -0.00005 2.11040 A50 2.12398 0.00000 0.00005 0.00002 0.00007 2.12405 A51 2.06658 -0.00000 0.00002 -0.00002 0.00000 2.06658 A52 2.12117 -0.00000 -0.00001 -0.00001 -0.00001 2.12115 A53 2.09544 0.00000 -0.00001 0.00003 0.00001 2.09545 A54 1.92722 -0.00002 0.00002 -0.00002 0.00000 1.92722 A55 2.14398 0.00002 -0.00007 0.00006 -0.00000 2.14398 A56 2.21196 -0.00000 0.00004 -0.00004 0.00000 2.21196 A57 1.92304 -0.00002 0.00010 -0.00005 0.00005 1.92309 A58 2.10601 0.00002 -0.00013 0.00004 -0.00009 2.10592 A59 2.25413 0.00000 0.00003 0.00001 0.00004 2.25417 A60 2.06912 -0.00001 0.00005 -0.00003 0.00002 2.06913 A61 2.08499 -0.00000 -0.00002 -0.00001 -0.00003 2.08496 A62 2.12908 0.00001 -0.00003 0.00004 0.00001 2.12909 A63 2.12534 0.00000 0.00008 0.00000 0.00008 2.12542 A64 2.08580 0.00000 -0.00002 0.00000 -0.00002 2.08578 A65 2.07205 -0.00000 -0.00006 -0.00001 -0.00006 2.07198 A66 2.00209 -0.00003 0.00003 -0.00004 -0.00001 2.00208 A67 2.12291 0.00001 0.00002 0.00002 0.00004 2.12294 A68 2.15818 0.00001 -0.00005 0.00002 -0.00003 2.15816 A69 2.10987 0.00000 0.00001 0.00001 0.00002 2.10988 A70 2.10149 -0.00000 0.00009 -0.00000 0.00009 2.10158 A71 2.07181 -0.00000 -0.00010 -0.00000 -0.00011 2.07171 A72 2.11058 -0.00001 0.00006 -0.00001 0.00005 2.11062 A73 2.07375 0.00000 -0.00003 0.00002 -0.00001 2.07375 A74 2.09886 0.00000 -0.00003 -0.00001 -0.00004 2.09881 A75 2.09128 0.00001 0.00002 0.00001 0.00003 2.09131 A76 2.09871 -0.00000 -0.00003 -0.00001 -0.00003 2.09868 A77 2.09319 -0.00001 0.00001 -0.00001 0.00001 2.09320 A78 2.09054 0.00001 -0.00002 0.00002 0.00000 2.09055 A79 2.09986 -0.00001 0.00001 -0.00002 -0.00001 2.09985 A80 2.09279 -0.00000 0.00001 0.00000 0.00001 2.09279 A81 2.09206 -0.00001 -0.00001 -0.00003 -0.00004 2.09202 A82 2.09486 0.00001 0.00000 0.00003 0.00003 2.09489 A83 2.09626 0.00000 0.00001 0.00000 0.00001 2.09628 A84 3.14142 0.00000 -0.00008 0.00003 -0.00005 3.14137 A85 3.14144 -0.00001 0.00048 -0.00060 -0.00011 3.14133 D1 0.00675 0.00000 -0.00010 0.00012 0.00002 0.00677 D2 3.11988 -0.00000 -0.00003 0.00004 0.00001 3.11989 D3 -0.00425 0.00000 0.00015 -0.00008 0.00007 -0.00418 D4 3.13349 0.00000 0.00046 -0.00002 0.00044 3.13393 D5 -2.80377 -0.00000 0.00074 0.00001 0.00076 -2.80301 D6 -0.72458 0.00001 0.00074 0.00007 0.00081 -0.72377 D7 1.39822 -0.00001 0.00078 -0.00005 0.00073 1.39896 D8 3.11491 -0.00001 0.00030 -0.00035 -0.00005 3.11485 D9 -0.00135 -0.00000 -0.00010 0.00005 -0.00005 -0.00140 D10 -0.98110 0.00000 -0.00028 -0.00000 -0.00029 -0.98139 D11 1.10593 0.00000 -0.00022 -0.00004 -0.00026 1.10568 D12 -3.11917 0.00000 -0.00025 -0.00002 -0.00027 -3.11944 D13 2.12915 -0.00001 0.00022 -0.00051 -0.00029 2.12886 D14 -2.06700 -0.00001 0.00028 -0.00054 -0.00026 -2.06726 D15 -0.00891 -0.00001 0.00025 -0.00053 -0.00028 -0.00919 D16 -0.00361 0.00000 0.00001 0.00007 0.00009 -0.00352 D17 -3.13875 0.00000 -0.00007 0.00004 -0.00002 -3.13878 D18 -3.11648 0.00001 -0.00044 0.00054 0.00009 -3.11638 D19 0.03156 0.00001 -0.00052 0.00050 -0.00002 0.03154 D20 -0.00722 -0.00000 0.00002 -0.00012 -0.00010 -0.00732 D21 -3.11873 -0.00000 -0.00006 -0.00004 -0.00009 -3.11882 D22 0.00390 0.00000 0.00010 0.00006 0.00016 0.00406 D23 -3.13445 0.00000 -0.00017 0.00005 -0.00012 -3.13456 D24 0.00597 0.00000 0.00016 -0.00017 -0.00001 0.00596 D25 -3.14021 -0.00000 0.00000 0.00001 0.00002 -3.14019 D26 0.00673 0.00000 0.00008 -0.00016 -0.00009 0.00664 D27 3.14156 -0.00000 0.00016 -0.00013 0.00003 -3.14159 D28 -0.00807 -0.00000 -0.00015 0.00021 0.00006 -0.00801 D29 3.13821 0.00000 0.00001 0.00002 0.00003 3.13825 D30 -0.92338 -0.00001 0.00016 0.00010 0.00025 -0.92313 D31 1.24692 0.00000 0.00015 0.00015 0.00031 1.24723 D32 -2.98811 -0.00000 0.00018 0.00012 0.00031 -2.98780 D33 -2.99365 -0.00001 0.00003 0.00014 0.00017 -2.99349 D34 -0.82335 0.00000 0.00003 0.00019 0.00022 -0.82313 D35 1.22480 -0.00000 0.00006 0.00017 0.00022 1.22503 D36 1.17276 0.00000 0.00014 0.00010 0.00024 1.17299 D37 -2.94013 0.00001 0.00014 0.00015 0.00029 -2.93983 D38 -0.89197 0.00000 0.00017 0.00012 0.00029 -0.89168 D39 1.15737 0.00000 -0.00054 0.00022 -0.00032 1.15705 D40 -0.92736 0.00000 -0.00054 0.00026 -0.00028 -0.92765 D41 -3.02730 0.00000 -0.00051 0.00022 -0.00029 -3.02759 D42 -3.07502 -0.00000 -0.00046 0.00022 -0.00024 -3.07527 D43 1.12343 -0.00000 -0.00046 0.00026 -0.00020 1.12323 D44 -0.97651 -0.00000 -0.00043 0.00022 -0.00021 -0.97672 D45 -0.96888 0.00001 -0.00059 0.00033 -0.00026 -0.96914 D46 -3.05361 0.00001 -0.00059 0.00037 -0.00022 -3.05383 D47 1.12963 0.00000 -0.00056 0.00033 -0.00023 1.12940 D48 -3.09889 0.00001 -0.00057 0.00034 -0.00023 -3.09912 D49 0.04826 0.00000 -0.00053 0.00025 -0.00029 0.04797 D50 1.12412 0.00001 -0.00059 0.00033 -0.00026 1.12386 D51 -2.01192 0.00001 -0.00055 0.00023 -0.00032 -2.01224 D52 -0.98841 -0.00000 -0.00044 0.00021 -0.00024 -0.98865 D53 2.15874 -0.00001 -0.00040 0.00011 -0.00029 2.15844 D54 1.12709 -0.00000 -0.00030 0.00012 -0.00018 1.12691 D55 -0.97615 0.00000 -0.00032 0.00014 -0.00018 -0.97632 D56 -3.06419 0.00000 -0.00032 0.00014 -0.00018 -3.06437 D57 -1.07251 -0.00000 -0.00032 0.00006 -0.00026 -1.07277 D58 3.10744 -0.00000 -0.00034 0.00009 -0.00025 3.10718 D59 1.01939 -0.00000 -0.00035 0.00009 -0.00026 1.01913 D60 -3.11841 0.00000 -0.00034 0.00015 -0.00018 -3.11859 D61 1.06153 0.00001 -0.00036 0.00018 -0.00017 1.06136 D62 -1.02651 0.00000 -0.00036 0.00018 -0.00018 -1.02669 D63 1.93201 0.00001 0.00047 0.00017 0.00064 1.93265 D64 -1.24169 0.00001 0.00055 0.00008 0.00063 -1.24106 D65 -2.16857 -0.00000 0.00049 0.00018 0.00067 -2.16790 D66 0.94092 -0.00000 0.00057 0.00009 0.00067 0.94158 D67 -0.10584 -0.00000 0.00048 0.00011 0.00059 -0.10525 D68 3.00365 -0.00000 0.00056 0.00002 0.00058 3.00423 D69 -0.00079 0.00000 -0.00000 -0.00003 -0.00003 -0.00083 D70 -3.14128 -0.00000 0.00002 -0.00006 -0.00004 -3.14132 D71 3.13547 0.00001 -0.00004 0.00006 0.00002 3.13549 D72 -0.00502 0.00000 -0.00002 0.00003 0.00002 -0.00500 D73 3.14072 0.00000 -0.00001 0.00006 0.00004 3.14076 D74 0.00746 0.00000 -0.00005 0.00009 0.00004 0.00750 D75 0.00431 -0.00000 0.00002 -0.00003 -0.00001 0.00430 D76 -3.12895 -0.00000 -0.00001 0.00000 -0.00001 -3.12896 D77 -3.13837 -0.00000 0.00003 -0.00004 -0.00001 -3.13838 D78 0.00324 -0.00000 0.00004 -0.00005 -0.00001 0.00323 D79 0.00215 -0.00000 0.00000 -0.00002 -0.00001 0.00214 D80 -3.13943 0.00000 0.00002 -0.00002 -0.00000 -3.13943 D81 -0.00087 0.00000 -0.00002 0.00002 -0.00000 -0.00087 D82 -3.14100 0.00000 -0.00000 0.00001 0.00000 -3.14099 D83 3.13223 -0.00000 0.00002 -0.00002 -0.00000 3.13222 D84 -0.00790 -0.00000 0.00003 -0.00003 0.00000 -0.00790 D85 0.00125 -0.00000 -0.00017 0.00003 -0.00015 0.00110 D86 -3.13607 -0.00000 -0.00052 -0.00004 -0.00055 -3.13663 D87 3.13931 -0.00000 0.00012 0.00004 0.00016 3.13947 D88 0.00199 -0.00000 -0.00022 -0.00003 -0.00025 0.00174 D89 -3.05598 -0.00001 -0.00406 -0.00017 -0.00423 -3.06021 D90 0.08603 -0.00001 -0.00406 -0.00016 -0.00422 0.08181 D91 0.08928 -0.00001 -0.00437 -0.00018 -0.00454 0.08474 D92 -3.05190 -0.00001 -0.00436 -0.00016 -0.00453 -3.05643 D93 -3.14151 0.00000 -0.00001 0.00001 0.00000 -3.14151 D94 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00006 D96 -3.13994 -0.00000 -0.00001 -0.00000 -0.00001 -3.13995 D97 3.14091 -0.00000 0.00002 -0.00001 0.00000 3.14092 D98 -0.00228 0.00000 0.00000 0.00000 0.00001 -0.00227 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13788 0.00000 -0.00001 0.00001 0.00000 3.13788 D101 -3.13718 0.00000 -0.00024 0.00001 -0.00023 -3.13742 D102 0.01083 -0.00000 -0.00055 0.00000 -0.00055 0.01028 D103 0.00400 -0.00000 -0.00024 -0.00000 -0.00025 0.00375 D104 -3.13117 -0.00000 -0.00055 -0.00001 -0.00056 -3.13173 D105 3.13804 -0.00000 0.00019 -0.00001 0.00018 3.13823 D106 -0.00165 -0.00000 0.00016 -0.00001 0.00015 -0.00151 D107 -0.00315 0.00000 0.00019 0.00000 0.00020 -0.00295 D108 3.14034 0.00000 0.00016 -0.00000 0.00016 3.14050 D109 -0.00212 0.00000 0.00013 -0.00001 0.00013 -0.00199 D110 -3.14060 -0.00000 -0.00002 -0.00000 -0.00003 -3.14063 D111 3.13316 0.00000 0.00044 0.00000 0.00044 3.13359 D112 -0.00532 0.00000 0.00028 0.00000 0.00028 -0.00504 D113 0.00043 -0.00000 -0.00003 0.00000 -0.00003 0.00041 D114 -3.13996 -0.00000 -0.00007 -0.00001 -0.00008 -3.14004 D115 3.14010 0.00000 -0.00000 0.00001 0.00001 3.14011 D116 -0.00029 -0.00000 -0.00004 -0.00000 -0.00004 -0.00033 D117 -0.00067 0.00000 0.00003 0.00001 0.00005 -0.00062 D118 -3.14108 0.00000 -0.00005 0.00002 -0.00003 -3.14111 D119 3.13782 0.00000 0.00019 0.00001 0.00020 3.13803 D120 -0.00259 0.00000 0.00011 0.00002 0.00013 -0.00246 D121 0.00151 -0.00000 -0.00008 -0.00001 -0.00010 0.00141 D122 -3.14127 -0.00000 -0.00001 -0.00002 -0.00003 -3.14129 D123 -3.14128 -0.00000 -0.00005 -0.00000 -0.00005 -3.14133 D124 -0.00087 0.00000 0.00003 -0.00001 0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.014904 0.000006 NO RMS Displacement 0.002291 0.000004 NO Predicted change in Energy=-8.313768D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751459 -1.710671 2.571936 2 9 0 -3.570408 -1.130119 1.738124 3 9 0 -7.010087 -1.118290 -1.433750 4 8 0 -0.871826 0.277270 -1.261998 5 7 0 -2.125389 2.043509 0.715238 6 7 0 1.548447 -1.019907 0.236533 7 7 0 -1.816159 2.737764 -0.402143 8 7 0 -3.474626 3.768368 0.724616 9 7 0 8.650302 0.952790 -1.668448 10 6 0 -1.560243 -0.213901 -0.139028 11 6 0 -0.888059 -1.564799 0.265312 12 6 0 -1.435442 0.805009 1.018638 13 6 0 -3.037517 -0.461807 -0.474764 14 6 0 -0.807118 -2.523907 -0.925479 15 6 0 0.477101 -1.383744 0.874494 16 6 0 -3.969295 -0.903531 0.466052 17 6 0 -3.517874 -0.255627 -1.770428 18 6 0 2.651169 -0.969946 1.060632 19 6 0 -5.304693 -1.131318 0.176118 20 6 0 -4.849586 -0.470512 -2.112900 21 6 0 -3.114945 2.669756 1.370879 22 6 0 2.404259 -1.313328 2.367633 23 6 0 -5.722147 -0.905298 -1.127225 24 6 0 3.946560 -0.565670 0.495000 25 6 0 -2.655583 3.760059 -0.352991 26 6 0 5.125033 -0.587153 1.257236 27 6 0 4.015910 -0.145127 -0.841857 28 6 0 6.334899 -0.197609 0.706994 29 6 0 5.220753 0.246121 -1.403928 30 6 0 6.390059 0.222908 -0.630589 31 6 0 7.635790 0.625093 -1.202785 32 1 0 -1.529571 -2.008508 1.032640 33 1 0 -0.377006 1.028817 1.174331 34 1 0 -1.857784 0.411518 1.943035 35 1 0 -0.153376 -2.115883 -1.697725 36 1 0 -1.798613 -2.690172 -1.354318 37 1 0 -0.406453 -3.488182 -0.602113 38 1 0 -1.067607 1.232748 -1.324561 39 1 0 -2.813233 0.076046 -2.524575 40 1 0 -5.990356 -1.472559 0.942440 41 1 0 -5.208848 -0.307036 -3.122650 42 1 0 -3.529477 2.300141 2.298463 43 1 0 3.087472 -1.350599 3.204087 44 1 0 -2.667855 4.521393 -1.120981 45 1 0 5.104620 -0.916130 2.290831 46 1 0 3.106889 -0.128876 -1.432369 47 1 0 7.239434 -0.219155 1.305319 48 1 0 5.262616 0.570870 -2.438197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439687 0.000000 3 F 8.754315 4.678922 0.000000 4 O 4.613677 4.273619 6.297248 0.000000 5 N 5.081088 3.634046 6.202854 2.932658 0.000000 6 N 2.562510 5.335691 8.720552 3.128256 4.807364 7 N 5.935182 4.755907 6.550592 2.772209 1.351352 8 N 7.161861 5.003154 6.406049 4.786331 2.189901 9 N 9.352359 12.856477 15.798489 9.554709 11.089957 10 C 3.864403 2.898951 5.674066 1.405784 2.478923 11 C 2.833692 3.090812 6.369099 2.392939 3.841003 12 C 3.677488 2.969925 6.386701 2.407795 1.449814 13 C 5.019799 2.372232 4.139074 2.419957 2.919708 14 C 3.914388 4.083283 6.380511 2.822061 5.029024 15 C 1.750276 4.146386 7.839416 3.023768 4.306319 16 C 5.231800 1.352265 3.591906 3.738283 3.485273 17 C 6.261029 3.616273 3.612906 2.746643 3.661089 18 C 2.538033 6.260405 9.979170 4.400189 5.658244 19 C 6.538544 2.334010 2.345254 4.868532 4.525278 20 C 7.406577 4.111175 2.355552 4.135914 4.662607 21 C 5.964877 3.844654 6.114521 4.205664 1.342115 22 C 1.712125 6.010532 10.154727 5.141688 5.875073 23 C 7.499332 3.590368 1.340938 4.994220 5.002679 24 C 3.979117 7.639946 11.138832 5.197542 6.612480 25 C 7.077571 5.396620 6.627823 4.017200 2.090158 26 C 4.703071 8.725638 12.441248 6.561714 7.731931 27 C 4.976099 8.073335 11.084674 4.923912 6.703001 28 C 6.078008 10.002396 13.546922 7.485943 8.752095 29 C 6.293737 9.436686 12.306744 6.094312 7.854125 30 C 6.766736 10.327264 13.491026 7.289486 8.811282 31 C 8.191357 11.717875 14.751083 8.514929 10.048449 32 H 2.767894 2.331156 6.075494 3.304962 4.107868 33 H 3.275901 3.895726 7.443784 2.597185 2.072971 34 H 3.421601 2.313377 6.347379 3.355946 2.059731 35 H 4.383256 4.944987 6.933928 2.536378 5.197285 36 H 4.783071 3.890530 5.443949 3.110172 5.176638 37 H 3.817708 4.587786 7.065125 3.851058 5.940518 38 H 5.211085 4.607297 6.391586 0.977335 2.436599 39 H 6.470999 4.494302 4.497768 2.324576 3.852328 40 H 6.940030 2.570316 2.609912 5.841301 5.229945 41 H 8.362042 5.195100 2.599034 4.755333 5.455470 42 H 5.872633 3.475966 6.142453 4.881803 2.131649 43 H 2.446676 6.820926 11.114144 6.186430 6.699870 44 H 8.010491 6.397552 7.124524 4.610660 3.131434 45 H 4.433997 8.695252 12.675942 7.054411 7.969630 46 H 4.907606 7.459277 10.165243 4.003019 6.058730 47 H 6.776633 10.856789 14.538218 8.522329 9.652345 48 H 7.117402 9.917527 12.429056 6.253082 8.166728 6 7 8 9 10 6 N 0.000000 7 N 5.084149 0.000000 8 N 6.956800 2.254383 0.000000 9 N 7.612939 10.692824 12.675493 0.000000 10 C 3.233365 2.974399 4.502134 10.390166 0.000000 11 C 2.496857 4.451844 5.945079 10.052761 1.562129 12 C 3.584076 2.428808 3.609185 10.438607 1.547237 13 C 4.674236 3.425529 4.418593 11.833474 1.535094 14 C 3.026711 5.383050 7.030728 10.103575 2.553788 15 C 1.298905 4.886274 6.494834 8.872833 2.558619 16 C 5.523739 4.318424 4.705125 12.932759 2.577836 17 C 5.502692 3.705189 4.734939 12.228458 2.548632 18 C 1.377546 5.986973 7.751767 6.865449 4.443736 19 C 6.854311 5.241569 5.258984 14.229821 3.868058 20 C 6.837872 4.735124 5.283002 13.581985 3.844710 21 C 6.053724 2.198881 1.324377 12.272185 3.607269 22 C 2.315189 6.472630 7.942571 7.774207 4.817610 23 C 7.398277 5.390212 5.506707 14.502162 4.333128 24 C 2.454401 6.702721 8.597128 5.395500 5.554333 25 C 6.392924 1.323682 1.353565 11.723234 4.127700 26 C 3.744473 7.873294 9.654448 4.833071 6.839721 27 C 2.831349 6.520540 8.595197 4.833867 5.620693 28 C 4.879307 8.734206 10.580930 3.511016 7.940359 29 C 4.216606 7.531931 9.620111 3.511575 6.913285 30 C 5.073233 8.585959 10.569715 2.592022 7.977452 31 C 6.467875 9.718217 11.706254 1.163384 9.295296 32 H 3.329461 4.966672 6.103311 10.940520 2.143446 33 H 2.963799 2.734398 4.159643 9.464644 2.160858 34 H 4.069833 3.303485 3.920097 11.124553 2.194234 35 H 2.799771 5.291623 7.177942 9.323216 2.833082 36 H 4.064899 5.510847 6.988829 11.070216 2.768695 37 H 3.258426 6.386678 7.989456 10.143181 3.502370 38 H 3.788826 1.917356 4.052435 9.728022 1.934159 39 H 5.277223 3.547339 4.962653 11.528846 2.710146 40 H 7.585298 6.079362 5.817530 15.068110 4.730718 41 H 7.579797 5.308700 5.866677 13.992066 4.714126 42 H 6.407775 3.228041 2.153066 12.880170 4.017418 43 H 3.359217 7.332476 8.684050 7.745469 5.836930 44 H 7.094085 2.103199 2.150384 11.880039 4.961254 45 H 4.108197 8.276487 9.899547 5.633881 7.128657 46 H 2.451104 5.789248 7.947166 5.652890 4.843768 47 H 5.845583 9.677942 11.446774 3.493894 8.917426 48 H 4.845596 7.677891 9.826840 3.494967 7.242476 11 12 13 14 15 11 C 0.000000 12 C 2.546196 0.000000 13 C 2.526752 2.530162 0.000000 14 C 1.531151 3.905901 3.070844 0.000000 15 C 1.505837 2.910196 3.875953 2.487789 0.000000 16 C 3.157782 3.105619 1.395873 3.815932 4.490865 17 C 3.574087 3.638731 1.397139 3.634175 4.922204 18 C 3.675938 4.455628 5.914119 4.280092 2.220912 19 C 4.438752 4.407981 2.451933 4.835390 5.829287 20 C 4.748374 4.805191 2.442776 4.686997 6.175120 21 C 4.910474 2.534183 3.635805 6.129720 5.438756 22 C 3.914377 4.588076 6.198164 4.756368 2.438926 23 C 5.073707 5.089765 2.798146 5.178620 6.531957 24 C 4.942120 5.578433 7.051849 5.333846 3.584747 25 C 5.644515 3.478855 4.240856 6.575165 6.146474 26 C 6.172274 6.710803 8.345224 6.611027 4.731207 27 C 5.224002 5.837932 7.070070 5.378401 4.123494 28 C 7.364470 7.840955 9.450320 7.686680 5.979028 29 C 6.586605 7.105359 8.340476 6.651105 5.509074 30 C 7.547816 8.018557 9.453693 7.709171 6.309491 31 C 8.922272 9.341004 10.753179 9.015309 7.719931 32 H 1.094170 2.815125 2.634094 2.149839 2.107622 33 H 2.795413 1.092986 3.466958 4.149223 2.576791 34 H 2.767842 1.089824 2.828466 4.236625 3.133120 35 H 2.167249 4.189742 3.542580 1.090975 2.747697 36 H 2.172275 4.240178 2.697056 1.092982 3.442853 37 H 2.164202 4.702886 4.012189 1.093126 2.718399 38 H 3.222763 2.410155 2.733902 3.786764 3.750733 39 H 3.765919 3.870925 2.131037 3.652583 4.950855 40 H 5.147859 5.093168 3.427731 5.608958 6.468424 41 H 5.632892 5.711873 3.427817 5.396045 7.033241 42 H 5.103779 2.873735 3.944765 6.409094 5.625955 43 H 4.948446 5.466222 7.199958 5.796361 3.498877 44 H 6.490856 4.461874 5.038505 7.289500 6.981641 45 H 6.358907 6.881367 8.611001 6.919411 4.861955 46 H 4.572046 5.245223 6.227487 4.616554 3.716463 47 H 8.303523 8.739827 10.432799 8.662294 6.875392 48 H 7.049882 7.541122 8.591491 6.979086 6.139673 16 17 18 19 20 16 C 0.000000 17 C 2.371793 0.000000 18 C 6.647442 6.825119 0.000000 19 C 1.385365 2.783630 8.006506 0.000000 20 C 2.759241 1.391732 8.159784 2.425570 0.000000 21 C 3.783782 4.311383 6.825816 4.546494 5.000697 22 C 6.663793 7.301640 1.373727 8.016471 8.567600 23 C 2.368760 2.386336 8.654670 1.387103 1.386346 24 C 7.923115 7.806796 1.470176 9.274013 9.175096 25 C 4.913832 4.344929 7.247958 5.587782 5.080222 26 C 9.134159 9.163869 2.511012 10.499719 10.529218 27 C 8.127072 7.591598 2.482400 9.427751 8.962056 28 C 10.331157 10.159633 3.780401 11.689044 11.537720 29 C 9.448571 8.760689 3.762398 10.732143 10.120668 30 C 10.477962 9.984757 4.273456 11.800505 11.358155 31 C 11.823692 11.202772 5.702074 13.131734 12.566355 32 H 2.737562 3.857866 4.307898 3.969211 4.825179 33 H 4.140068 4.492934 3.630128 5.472175 5.749595 34 H 2.892976 4.121988 4.797681 4.169354 5.116586 35 H 4.551150 3.845216 4.097216 5.569266 4.993396 36 H 3.349282 3.009321 5.347124 4.130963 3.848477 37 H 4.529375 4.636304 4.295961 5.491194 5.579448 38 H 4.023651 2.901356 4.936629 5.078753 4.222077 39 H 3.352596 1.084096 6.618724 3.867666 2.148240 40 H 2.153004 3.867007 8.656936 1.083434 3.411826 41 H 3.843316 2.165765 8.928559 3.401543 1.084153 42 H 3.716812 4.804993 7.101133 4.408020 5.373949 43 H 7.582523 8.341185 2.220283 8.924410 9.593841 44 H 5.800192 4.895328 7.950236 6.370912 5.537415 45 H 9.255588 9.553926 2.745124 10.624129 10.893927 46 H 7.367257 6.634594 2.670232 8.622461 7.992830 47 H 11.260921 11.188442 4.655720 12.627836 12.565500 48 H 9.789622 8.844548 4.629857 11.018171 10.170886 21 22 23 24 25 21 C 0.000000 22 C 6.878960 0.000000 23 C 5.081243 8.855450 0.000000 24 C 7.816649 2.538590 9.809733 0.000000 25 C 2.090814 7.664401 5.636383 7.938470 0.000000 26 C 8.861016 3.027031 11.110723 1.403660 9.056989 27 C 7.979277 3.776630 9.771850 1.403158 7.745856 28 C 9.897580 4.410497 12.216282 2.425814 9.880054 29 C 9.113585 4.958749 11.006788 2.426622 8.688435 30 C 10.016888 5.218808 12.174770 2.803478 9.716590 31 C 11.242006 6.623766 13.445530 4.232116 10.791780 32 H 4.951158 4.211947 4.843530 5.688484 6.038562 33 H 3.198065 3.826885 6.132576 4.658015 3.870957 34 H 2.647160 4.617401 5.108209 6.061528 4.137746 35 H 6.410114 4.869572 5.727320 4.901090 6.526564 36 H 6.155344 5.780377 4.316418 6.398477 6.583505 37 H 7.010622 4.631358 5.933265 5.356627 7.593263 38 H 3.677224 5.671742 5.125907 5.629119 3.138935 39 H 4.689661 7.286034 3.373041 7.431315 4.279320 40 H 5.060664 8.516225 2.162691 9.988241 6.338702 41 H 5.782518 9.440086 2.145487 9.847628 5.543594 42 H 1.081140 6.947746 5.178607 8.207100 3.150438 43 H 7.615372 1.080659 9.826898 2.948441 8.470791 44 H 3.136529 8.481788 6.227176 8.499417 1.081475 45 H 9.014774 2.730497 11.353506 2.165395 9.438077 46 H 7.375756 4.041860 8.868361 2.147228 7.035265 47 H 10.750036 5.069974 13.205704 3.408769 10.793308 48 H 9.439169 5.900543 11.160768 3.409892 8.787314 26 27 28 29 30 26 C 0.000000 27 C 2.414897 0.000000 28 C 1.385023 2.789159 0.000000 29 C 2.790215 1.385873 2.427800 0.000000 30 C 2.412545 2.411777 1.403213 1.402094 0.000000 31 C 3.718218 3.718473 2.452838 2.452852 1.428638 32 H 6.808409 6.143150 8.076837 7.522439 8.394408 33 H 5.735038 4.974020 6.839021 6.212483 7.049851 34 H 7.087129 6.524244 8.307761 7.831680 8.642108 35 H 6.239424 4.690345 7.180541 5.877639 7.030310 36 H 7.692839 6.367775 8.753052 7.608928 8.721478 37 H 6.516938 5.548945 7.614950 6.800983 7.743744 38 H 6.951727 5.289016 7.808345 6.365784 7.557656 39 H 8.818049 7.036878 9.705991 8.113551 9.397305 40 H 11.155039 10.250422 12.393258 11.582239 12.594590 41 H 11.227241 9.503914 12.162904 10.584732 11.875430 42 H 9.182655 8.530757 10.299391 9.720763 10.549476 43 H 2.919715 4.322595 4.255661 5.322989 5.299788 44 H 9.616769 8.156410 10.327635 8.977090 10.038090 45 H 1.084879 3.404919 2.130352 3.874992 3.388873 46 H 3.393655 1.084107 3.873196 2.147056 3.397912 47 H 2.146725 3.873881 1.084730 3.410509 2.159768 48 H 3.875070 2.148308 3.410656 1.084862 2.158622 31 32 33 34 35 31 C 0.000000 32 H 9.794734 0.000000 33 H 8.367711 3.251741 0.000000 34 H 10.003487 2.606351 1.778951 0.000000 35 H 8.272184 3.059467 4.264722 4.748463 0.000000 36 H 10.001096 2.496923 4.716558 4.527309 1.776103 37 H 9.053038 2.474520 4.853854 4.877684 1.774153 38 H 8.725434 4.034296 2.600573 3.460633 3.491189 39 H 10.546595 4.318210 4.530440 4.580935 3.544443 40 H 13.952562 4.493771 6.149825 4.650708 6.438531 41 H 13.020732 5.805043 6.602669 6.116135 5.555190 42 H 11.820648 4.915932 3.580225 2.547113 6.846083 43 H 6.634085 5.144425 4.667348 5.399154 5.925919 44 H 11.016031 6.969460 4.765977 5.189940 7.121002 45 H 4.581217 6.840236 5.922637 7.096386 6.707795 46 H 4.596968 5.577280 4.502518 6.027716 3.827263 47 H 2.675900 8.953858 7.719116 9.141324 8.201798 48 H 2.676030 8.051938 6.713078 8.361859 6.090969 36 37 38 39 40 36 H 0.000000 37 H 1.772214 0.000000 38 H 3.990559 4.821435 0.000000 39 H 3.170319 4.710857 2.413546 0.000000 40 H 4.932382 6.134196 6.057345 4.951008 0.000000 41 H 4.520623 6.287750 4.770108 2.498682 4.300483 42 H 6.421988 7.188275 4.508484 5.359226 4.704039 43 H 6.815229 5.591415 6.666860 8.346928 9.356114 44 H 7.267510 8.338852 3.662980 4.663938 7.157107 45 H 8.005559 6.734723 7.468945 9.320138 11.190455 46 H 5.534464 4.931311 4.392274 6.023517 9.497635 47 H 9.739912 8.531378 8.833528 10.761568 13.293985 48 H 7.853034 7.210093 6.461424 8.091456 11.926177 41 42 43 44 45 41 H 0.000000 42 H 6.245488 0.000000 43 H 10.485492 7.611312 0.000000 44 H 5.811803 4.167607 9.290333 0.000000 45 H 11.663807 9.213691 2.256477 10.080600 0.000000 46 H 8.487654 7.991283 4.794759 7.420892 4.298013 47 H 13.212658 11.104172 4.703645 11.247848 2.452435 48 H 10.530468 10.135444 6.344972 8.957347 4.959822 46 47 48 46 H 0.000000 47 H 4.957924 0.000000 48 H 2.479615 4.306490 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738293 0.0624352 0.0595043 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6568197232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000023 -0.000158 0.000038 Rot= 1.000000 -0.000092 -0.000009 0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2454. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2431 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 355. Error on total polarization charges = 0.01024 SCF Done: E(RAPF) = -1794.20893595 A.U. after 7 cycles NFock= 7 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 -0.000034146 0.000006834 -0.000071392 2 9 -0.000004084 0.000008385 -0.000010912 3 9 -0.000011194 0.000000184 0.000004078 4 8 0.000038050 -0.000001711 -0.000018506 5 7 0.000008775 0.000012257 0.000075241 6 7 0.000033073 0.000007382 0.000012145 7 7 0.000007484 0.000018718 -0.000023048 8 7 0.000053400 -0.000030496 -0.000018717 9 7 -0.000029364 -0.000005362 0.000009843 10 6 -0.000015539 -0.000035713 0.000046642 11 6 -0.000002973 0.000010345 -0.000017442 12 6 -0.000009634 0.000003364 -0.000023631 13 6 -0.000010786 0.000017020 -0.000086858 14 6 -0.000000424 -0.000017779 -0.000023719 15 6 -0.000001540 -0.000016695 0.000079847 16 6 -0.000024845 -0.000023075 0.000062115 17 6 0.000021529 0.000008946 0.000028424 18 6 -0.000051752 -0.000004590 -0.000023945 19 6 0.000017694 0.000004286 0.000011000 20 6 -0.000043569 -0.000012266 0.000013869 21 6 -0.000024345 -0.000038166 -0.000008678 22 6 0.000038896 -0.000002595 0.000025466 23 6 0.000032992 0.000016268 -0.000036272 24 6 0.000025850 -0.000002038 0.000002618 25 6 -0.000041535 0.000032514 0.000012694 26 6 0.000020466 0.000011695 -0.000015450 27 6 -0.000007685 0.000005412 -0.000027355 28 6 -0.000040019 -0.000014782 0.000015166 29 6 0.000004684 -0.000006513 0.000029875 30 6 0.000001141 0.000008115 -0.000023382 31 6 0.000033836 0.000010587 -0.000013282 32 1 0.000016894 -0.000008441 0.000002893 33 1 0.000002013 -0.000003457 -0.000004718 34 1 -0.000004930 -0.000001502 0.000007562 35 1 -0.000003390 0.000006166 0.000005060 36 1 -0.000000680 0.000004972 -0.000002805 37 1 -0.000004850 0.000001114 -0.000004726 38 1 -0.000008257 0.000019002 -0.000003672 39 1 0.000005795 0.000001372 0.000005271 40 1 -0.000001686 -0.000003598 -0.000000386 41 1 -0.000001302 0.000004709 0.000000614 42 1 -0.000000426 0.000011132 0.000015127 43 1 0.000008031 -0.000006486 -0.000007900 44 1 0.000002510 0.000002773 0.000002474 45 1 -0.000001373 -0.000004353 0.000006911 46 1 0.000002543 0.000001670 0.000000897 47 1 0.000007334 -0.000001032 0.000000850 48 1 -0.000002660 0.000005430 -0.000009888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086858 RMS 0.000022600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057425 RMS 0.000010765 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.08D-07 DEPred=-8.31D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.25D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00272 0.00349 0.00416 0.00741 Eigenvalues --- 0.00773 0.00979 0.01286 0.01497 0.01573 Eigenvalues --- 0.01765 0.01791 0.01934 0.02005 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02158 0.02169 Eigenvalues --- 0.02172 0.02176 0.02185 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02409 0.02501 0.02528 0.02934 0.03528 Eigenvalues --- 0.03844 0.04826 0.04985 0.05275 0.05397 Eigenvalues --- 0.05605 0.05669 0.05685 0.05824 0.05974 Eigenvalues --- 0.06761 0.07906 0.08547 0.09359 0.12892 Eigenvalues --- 0.14726 0.15956 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16015 Eigenvalues --- 0.16036 0.16083 0.16131 0.16553 0.17080 Eigenvalues --- 0.17630 0.18895 0.19309 0.22001 0.22314 Eigenvalues --- 0.22642 0.23248 0.23644 0.23893 0.24068 Eigenvalues --- 0.24293 0.24682 0.24862 0.25001 0.25017 Eigenvalues --- 0.25124 0.25327 0.25529 0.25821 0.26410 Eigenvalues --- 0.26724 0.27798 0.28669 0.29305 0.31375 Eigenvalues --- 0.31591 0.32402 0.33453 0.34136 0.34441 Eigenvalues --- 0.34480 0.34533 0.34632 0.34829 0.35133 Eigenvalues --- 0.35386 0.35400 0.35455 0.35488 0.35508 Eigenvalues --- 0.35549 0.35609 0.35865 0.35954 0.36234 Eigenvalues --- 0.36939 0.40294 0.41225 0.41584 0.42329 Eigenvalues --- 0.42856 0.43121 0.44893 0.45474 0.46285 Eigenvalues --- 0.46622 0.46756 0.47432 0.47507 0.47528 Eigenvalues --- 0.48110 0.48321 0.49262 0.51430 0.52464 Eigenvalues --- 0.53014 0.55276 0.56552 0.60833 0.62335 Eigenvalues --- 0.64801 0.66598 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.31225366D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.26698 -0.82325 -0.44373 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00371953 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30754 -0.00006 0.00006 -0.00014 -0.00007 3.30747 R2 3.23545 0.00003 -0.00009 0.00005 -0.00004 3.23541 R3 2.55541 -0.00001 0.00001 -0.00003 -0.00001 2.55539 R4 2.53401 0.00001 0.00006 0.00001 0.00007 2.53407 R5 2.65655 0.00004 -0.00004 0.00006 0.00002 2.65657 R6 1.84689 0.00002 -0.00000 0.00001 0.00001 1.84690 R7 2.55369 0.00005 -0.00001 0.00005 0.00004 2.55372 R8 2.73975 0.00000 0.00004 -0.00000 0.00004 2.73979 R9 2.53623 -0.00001 -0.00004 -0.00001 -0.00005 2.53618 R10 2.45457 0.00001 -0.00004 0.00003 -0.00001 2.45456 R11 2.60318 -0.00003 0.00006 -0.00004 0.00002 2.60320 R12 2.50140 0.00001 -0.00002 0.00001 -0.00001 2.50139 R13 2.50271 -0.00000 0.00004 -0.00001 0.00003 2.50274 R14 2.55787 -0.00003 0.00002 -0.00004 -0.00001 2.55785 R15 2.19848 -0.00003 -0.00000 -0.00001 -0.00001 2.19846 R16 2.95200 0.00001 -0.00009 0.00001 -0.00008 2.95191 R17 2.92385 0.00001 -0.00004 0.00002 -0.00002 2.92383 R18 2.90091 0.00002 -0.00003 0.00004 0.00001 2.90091 R19 2.89346 0.00002 -0.00002 0.00003 0.00001 2.89347 R20 2.84562 0.00001 -0.00003 0.00003 0.00000 2.84562 R21 2.06768 -0.00000 0.00001 -0.00000 0.00001 2.06769 R22 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R23 2.05947 0.00001 0.00002 0.00000 0.00002 2.05949 R24 2.63782 0.00004 -0.00005 0.00006 0.00001 2.63783 R25 2.64021 -0.00003 0.00002 -0.00005 -0.00002 2.64019 R26 2.06164 -0.00001 0.00001 -0.00001 -0.00000 2.06164 R27 2.06544 -0.00000 0.00002 -0.00000 0.00002 2.06546 R28 2.06571 -0.00000 0.00001 -0.00000 0.00001 2.06572 R29 2.61796 -0.00002 0.00007 -0.00003 0.00004 2.61800 R30 2.62999 0.00002 -0.00002 0.00004 0.00001 2.63001 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59597 0.00001 0.00000 0.00001 0.00002 2.59599 R33 2.77823 0.00002 -0.00003 0.00003 0.00001 2.77824 R34 2.62125 0.00002 -0.00008 0.00003 -0.00005 2.62120 R35 2.04739 0.00000 -0.00001 0.00000 -0.00001 2.04739 R36 2.61982 -0.00003 0.00003 -0.00004 -0.00001 2.61980 R37 2.04875 0.00000 -0.00001 0.00000 -0.00001 2.04874 R38 2.04306 0.00000 0.00000 0.00001 0.00001 2.04307 R39 2.04215 0.00000 -0.00002 -0.00000 -0.00002 2.04213 R40 2.65253 -0.00000 0.00002 -0.00000 0.00002 2.65255 R41 2.65158 0.00001 -0.00004 0.00001 -0.00003 2.65156 R42 2.04369 0.00000 0.00000 0.00001 0.00001 2.04370 R43 2.61731 -0.00003 0.00001 -0.00002 -0.00001 2.61730 R44 2.05012 0.00001 0.00001 0.00001 0.00002 2.05014 R45 2.61892 -0.00001 0.00002 -0.00000 0.00002 2.61894 R46 2.04866 -0.00000 0.00001 -0.00001 0.00000 2.04867 R47 2.65169 0.00002 -0.00004 0.00002 -0.00002 2.65167 R48 2.04984 0.00001 -0.00001 0.00001 0.00000 2.04984 R49 2.64957 -0.00001 -0.00002 -0.00001 -0.00003 2.64955 R50 2.05009 0.00001 -0.00001 0.00001 -0.00000 2.05009 R51 2.69973 0.00001 0.00003 -0.00000 0.00003 2.69976 A1 1.56304 0.00001 -0.00002 0.00004 0.00002 1.56306 A2 1.86985 0.00000 0.00016 -0.00008 0.00008 1.86993 A3 2.09787 0.00001 -0.00008 0.00001 -0.00007 2.09781 A4 1.91021 -0.00001 0.00000 0.00001 0.00001 1.91022 A5 2.27476 -0.00000 0.00008 -0.00003 0.00005 2.27481 A6 1.95691 0.00001 0.00004 -0.00000 0.00003 1.95694 A7 1.79359 0.00000 0.00002 -0.00001 0.00001 1.79360 A8 1.79165 0.00004 -0.00002 0.00006 0.00004 1.79168 A9 1.87360 -0.00001 0.00006 -0.00006 -0.00000 1.87360 A10 1.90509 0.00000 0.00010 -0.00008 0.00003 1.90512 A11 1.93154 0.00001 -0.00005 0.00001 -0.00004 1.93150 A12 1.91890 0.00001 -0.00002 0.00006 0.00004 1.91893 A13 1.90821 0.00001 0.00001 0.00004 0.00005 1.90826 A14 1.92582 -0.00002 -0.00010 0.00002 -0.00008 1.92574 A15 1.94243 -0.00002 -0.00002 -0.00001 -0.00003 1.94240 A16 1.97234 0.00000 0.00009 0.00000 0.00009 1.97243 A17 1.85451 0.00001 0.00004 0.00003 0.00007 1.85458 A18 1.91985 0.00001 0.00002 0.00004 0.00005 1.91991 A19 1.89903 -0.00000 -0.00008 -0.00001 -0.00009 1.89895 A20 1.87191 -0.00001 -0.00006 -0.00005 -0.00011 1.87180 A21 1.94721 0.00002 0.00001 0.00004 0.00005 1.94726 A22 1.89202 -0.00000 -0.00009 0.00003 -0.00006 1.89196 A23 1.87708 -0.00001 0.00007 -0.00005 0.00002 1.87709 A24 1.89604 -0.00001 0.00010 -0.00003 0.00006 1.89610 A25 1.94509 -0.00000 -0.00006 0.00000 -0.00006 1.94503 A26 1.90540 0.00001 -0.00002 0.00001 -0.00001 1.90538 A27 2.14847 -0.00003 0.00004 -0.00006 -0.00002 2.14845 A28 2.10581 0.00002 -0.00003 0.00003 0.00000 2.10582 A29 2.02889 0.00001 -0.00001 0.00003 0.00002 2.02891 A30 1.92613 -0.00001 0.00004 -0.00004 0.00001 1.92614 A31 1.93101 -0.00000 0.00002 -0.00002 -0.00001 1.93100 A32 1.91971 0.00000 0.00003 0.00001 0.00004 1.91975 A33 1.89943 0.00000 -0.00004 0.00001 -0.00003 1.89940 A34 1.89618 0.00000 -0.00004 0.00003 -0.00001 1.89617 A35 1.89059 0.00000 -0.00002 0.00001 -0.00001 1.89059 A36 1.98161 -0.00000 -0.00001 0.00000 -0.00001 1.98161 A37 2.10829 0.00000 -0.00017 0.00003 -0.00014 2.10815 A38 2.19289 -0.00000 0.00019 -0.00003 0.00015 2.19304 A39 2.08306 0.00001 0.00001 0.00001 0.00002 2.08308 A40 2.04166 0.00001 -0.00003 0.00003 -0.00001 2.04166 A41 2.15846 -0.00002 0.00003 -0.00004 -0.00002 2.15845 A42 2.13460 -0.00000 -0.00001 -0.00000 -0.00001 2.13459 A43 2.05646 -0.00001 0.00003 -0.00002 0.00000 2.05647 A44 2.09209 0.00001 -0.00002 0.00003 0.00000 2.09210 A45 2.00010 0.00001 -0.00009 0.00003 -0.00006 2.00004 A46 2.07732 0.00000 -0.00005 0.00001 -0.00004 2.07727 A47 2.20577 -0.00001 0.00014 -0.00003 0.00010 2.20587 A48 2.04874 0.00000 -0.00002 0.00001 -0.00001 2.04872 A49 2.11040 0.00000 -0.00008 0.00002 -0.00006 2.11034 A50 2.12405 -0.00000 0.00010 -0.00003 0.00007 2.12412 A51 2.06658 -0.00000 0.00001 -0.00002 -0.00001 2.06657 A52 2.12115 0.00000 -0.00002 0.00001 -0.00001 2.12114 A53 2.09545 0.00000 0.00001 0.00001 0.00002 2.09548 A54 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0.00000 -0.00033 0.00029 -0.00004 -3.11863 D61 1.06136 0.00001 -0.00032 0.00032 -0.00000 1.06136 D62 -1.02669 0.00000 -0.00034 0.00032 -0.00001 -1.02671 D63 1.93265 0.00000 0.00097 -0.00016 0.00081 1.93346 D64 -1.24106 0.00000 0.00099 -0.00007 0.00092 -1.24014 D65 -2.16790 -0.00000 0.00103 -0.00015 0.00088 -2.16702 D66 0.94158 -0.00000 0.00105 -0.00006 0.00099 0.94257 D67 -0.10525 -0.00000 0.00091 -0.00017 0.00074 -0.10451 D68 3.00423 -0.00000 0.00093 -0.00008 0.00085 3.00508 D69 -0.00083 0.00000 -0.00005 0.00001 -0.00004 -0.00087 D70 -3.14132 -0.00000 -0.00005 -0.00006 -0.00011 -3.14143 D71 3.13549 0.00001 0.00002 0.00008 0.00009 3.13559 D72 -0.00500 0.00000 0.00002 0.00000 0.00002 -0.00498 D73 3.14076 0.00000 0.00006 0.00004 0.00009 3.14085 D74 0.00750 0.00000 0.00005 0.00006 0.00011 0.00761 D75 0.00430 -0.00000 -0.00001 -0.00003 -0.00004 0.00427 D76 -3.12896 -0.00000 -0.00001 -0.00001 -0.00002 -3.12898 D77 -3.13838 -0.00001 -0.00001 -0.00005 -0.00007 -3.13845 D78 0.00323 -0.00000 0.00000 -0.00006 -0.00006 0.00318 D79 0.00214 -0.00000 -0.00002 0.00002 0.00000 0.00214 D80 -3.13943 0.00000 -0.00000 0.00001 0.00001 -3.13942 D81 -0.00087 0.00000 -0.00001 0.00003 0.00003 -0.00084 D82 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D83 3.13222 -0.00000 0.00000 0.00001 0.00001 3.13224 D84 -0.00790 -0.00000 0.00001 -0.00003 -0.00001 -0.00791 D85 0.00110 -0.00000 -0.00025 0.00004 -0.00021 0.00089 D86 -3.13663 -0.00000 -0.00087 -0.00003 -0.00091 -3.13754 D87 3.13947 -0.00000 0.00023 -0.00001 0.00022 3.13969 D88 0.00174 -0.00000 -0.00039 -0.00008 -0.00047 0.00127 D89 -3.06021 -0.00001 -0.00668 -0.00023 -0.00692 -3.06713 D90 0.08181 -0.00001 -0.00666 -0.00019 -0.00685 0.07496 D91 0.08474 -0.00001 -0.00718 -0.00019 -0.00737 0.07737 D92 -3.05643 -0.00001 -0.00716 -0.00015 -0.00731 -3.06373 D93 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D94 0.00167 -0.00000 0.00000 -0.00001 -0.00001 0.00166 D95 0.00006 0.00000 -0.00001 0.00003 0.00002 0.00008 D96 -3.13995 -0.00000 -0.00001 -0.00001 -0.00002 -3.13997 D97 3.14092 -0.00000 0.00001 -0.00005 -0.00004 3.14088 D98 -0.00227 0.00000 0.00001 -0.00001 -0.00000 -0.00227 D99 -0.00212 -0.00000 0.00000 -0.00002 -0.00002 -0.00214 D100 3.13788 0.00000 -0.00000 0.00002 0.00002 3.13790 D101 -3.13742 0.00000 -0.00037 0.00002 -0.00036 -3.13777 D102 0.01028 -0.00000 -0.00087 -0.00000 -0.00087 0.00942 D103 0.00375 -0.00000 -0.00040 -0.00002 -0.00042 0.00333 D104 -3.13173 -0.00000 -0.00089 -0.00004 -0.00093 -3.13266 D105 3.13823 -0.00000 0.00029 -0.00001 0.00028 3.13850 D106 -0.00151 -0.00000 0.00023 -0.00003 0.00021 -0.00130 D107 -0.00295 0.00000 0.00031 0.00002 0.00034 -0.00261 D108 3.14050 0.00000 0.00026 0.00001 0.00027 3.14077 D109 -0.00199 0.00000 0.00021 0.00001 0.00022 -0.00178 D110 -3.14063 -0.00000 -0.00004 -0.00000 -0.00005 -3.14068 D111 3.13359 0.00000 0.00069 0.00003 0.00072 3.13431 D112 -0.00504 0.00000 0.00044 0.00001 0.00046 -0.00459 D113 0.00041 -0.00000 -0.00004 -0.00001 -0.00005 0.00035 D114 -3.14004 -0.00000 -0.00012 -0.00001 -0.00013 -3.14017 D115 3.14011 -0.00000 0.00001 0.00000 0.00001 3.14013 D116 -0.00033 0.00000 -0.00006 0.00000 -0.00006 -0.00039 D117 -0.00062 0.00000 0.00007 0.00000 0.00007 -0.00055 D118 -3.14111 -0.00000 -0.00005 -0.00002 -0.00007 -3.14117 D119 3.13803 0.00000 0.00032 0.00002 0.00034 3.13836 D120 -0.00246 0.00000 0.00020 -0.00001 0.00020 -0.00226 D121 0.00141 -0.00000 -0.00015 -0.00000 -0.00015 0.00125 D122 -3.14129 0.00000 -0.00003 0.00002 -0.00001 -3.14131 D123 -3.14133 -0.00000 -0.00008 -0.00000 -0.00008 -3.14141 D124 -0.00084 0.00000 0.00004 0.00002 0.00006 -0.00078 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.024361 0.000006 NO RMS Displacement 0.003720 0.000004 NO Predicted change in Energy=-1.130704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751380 -1.714170 2.570314 2 9 0 -3.569909 -1.130928 1.738005 3 9 0 -7.010868 -1.116287 -1.432486 4 8 0 -0.872136 0.277298 -1.262468 5 7 0 -2.124483 2.043106 0.715860 6 7 0 1.548309 -1.019962 0.235963 7 7 0 -1.814897 2.737892 -0.401115 8 7 0 -3.473383 3.768187 0.725830 9 7 0 8.650099 0.954075 -1.667711 10 6 0 -1.560232 -0.214194 -0.139429 11 6 0 -0.888187 -1.565356 0.264093 12 6 0 -1.434883 0.804224 1.018596 13 6 0 -3.037690 -0.461591 -0.474748 14 6 0 -0.807540 -2.523809 -0.927252 15 6 0 0.477018 -1.384924 0.873361 16 6 0 -3.969210 -0.903569 0.466209 17 6 0 -3.518507 -0.254498 -1.770082 18 6 0 2.651001 -0.970831 1.060169 19 6 0 -5.304815 -1.130784 0.176681 20 6 0 -4.850428 -0.468799 -2.112133 21 6 0 -3.114100 2.669122 1.371573 22 6 0 2.404103 -1.316268 2.366640 23 6 0 -5.722699 -0.903891 -1.126346 24 6 0 3.946343 -0.565729 0.495004 25 6 0 -2.654158 3.760299 -0.351633 26 6 0 5.123506 -0.580108 1.259447 27 6 0 4.017018 -0.151525 -0.843746 28 6 0 6.333344 -0.190279 0.709359 29 6 0 5.221849 0.240029 -1.405653 30 6 0 6.389864 0.223620 -0.630218 31 6 0 7.635578 0.626152 -1.202243 32 1 0 -1.529656 -2.009496 1.031215 33 1 0 -0.376362 1.027680 1.174220 34 1 0 -1.857179 0.410451 1.942905 35 1 0 -0.153894 -2.115423 -1.699385 36 1 0 -1.799132 -2.689710 -1.356034 37 1 0 -0.406931 -3.488329 -0.604531 38 1 0 -1.067140 1.232992 -1.324229 39 1 0 -2.814077 0.077410 -2.524323 40 1 0 -5.990227 -1.472243 0.943127 41 1 0 -5.210046 -0.304617 -3.121636 42 1 0 -3.528915 2.299136 2.298889 43 1 0 3.087350 -1.355309 3.202971 44 1 0 -2.666131 4.522074 -1.119195 45 1 0 5.102155 -0.903239 2.294875 46 1 0 3.109021 -0.140496 -1.435951 47 1 0 7.236807 -0.206286 1.309474 48 1 0 5.264668 0.559718 -2.441457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439194 0.000000 3 F 8.753992 4.678935 0.000000 4 O 4.614322 4.273630 6.297223 0.000000 5 N 5.081998 3.634353 6.202734 2.932616 0.000000 6 N 2.562464 5.335222 8.720809 3.128375 4.806463 7 N 5.935994 4.756434 6.551071 2.772229 1.351372 8 N 7.162889 5.003513 6.405483 4.786034 2.189871 9 N 9.352548 12.855922 15.798975 9.554852 11.088689 10 C 3.864736 2.898958 5.674082 1.405794 2.478972 11 C 2.833546 3.090756 6.369244 2.392911 3.841031 12 C 3.678299 2.969966 6.386531 2.407818 1.449836 13 C 5.019801 2.372245 4.139086 2.419934 2.919760 14 C 3.913913 4.083429 6.381039 2.821833 5.029003 15 C 1.750236 4.146051 7.839486 3.024064 4.306275 16 C 5.231472 1.352257 3.591932 3.738267 3.485432 17 C 6.261119 3.616275 3.612926 2.746591 3.660901 18 C 2.538041 6.259777 9.979289 4.400564 5.657527 19 C 6.538143 2.334016 2.345260 4.868520 4.525351 20 C 7.406518 4.111169 2.355559 4.135868 4.662402 21 C 5.965917 3.844791 6.113662 4.205401 1.342087 22 C 1.712104 6.009854 10.154557 5.142336 5.875249 23 C 7.499037 3.590342 1.340974 4.994167 5.002567 24 C 3.979148 7.639276 11.139067 5.197801 6.611333 25 C 7.078508 5.397156 6.627991 4.017029 2.090180 26 C 4.703186 8.723983 12.440942 6.560710 7.727230 27 C 4.976149 8.073792 11.085651 4.925753 6.705730 28 C 6.078135 10.000867 13.546696 7.485029 8.747736 29 C 6.293831 9.437008 12.307708 6.095781 7.856240 30 C 6.766901 10.326682 13.491427 7.289668 8.810026 31 C 8.191550 11.717309 14.751526 8.515077 10.047173 32 H 2.767520 2.331108 6.075470 3.304957 4.108145 33 H 3.276984 3.895662 7.443667 2.597367 2.072947 34 H 3.422314 2.313283 6.347024 3.355958 2.059770 35 H 4.383019 4.945103 6.934523 2.536115 5.197114 36 H 4.782573 3.890826 5.444603 3.109857 5.176693 37 H 3.816931 4.587945 7.065698 3.850876 5.940555 38 H 5.211549 4.607521 6.392084 0.977340 2.436436 39 H 6.471287 4.494307 4.497786 2.324514 3.852049 40 H 6.939418 2.570266 2.609971 5.841266 5.230038 41 H 8.362041 5.195089 2.599037 4.755270 5.455170 42 H 5.873774 3.475861 6.141032 4.881554 2.131657 43 H 2.446587 6.820232 11.113892 6.187332 6.700607 44 H 8.011404 6.398190 7.125026 4.610539 3.131468 45 H 4.434267 8.692907 12.675328 7.052695 7.962320 46 H 4.907655 7.460767 10.166825 4.006776 6.065309 47 H 6.776739 10.854663 14.537630 8.520780 9.646030 48 H 7.117457 9.918464 12.430439 6.255409 8.171208 6 7 8 9 10 6 N 0.000000 7 N 5.083157 0.000000 8 N 6.955841 2.254349 0.000000 9 N 7.612898 10.691230 12.673874 0.000000 10 C 3.233142 2.974584 4.502020 10.389964 0.000000 11 C 2.496950 4.451880 5.945008 10.052776 1.562086 12 C 3.583239 2.428798 3.609193 10.437699 1.547226 13 C 4.674213 3.425979 4.418397 11.833498 1.535098 14 C 3.027317 5.383037 7.030549 10.104004 2.553729 15 C 1.298899 4.886182 6.494767 8.872835 2.558660 16 C 5.523548 4.318976 4.705162 12.932572 2.577831 17 C 5.502979 3.705503 4.734301 12.228904 2.548626 18 C 1.377556 5.986170 7.751011 6.865549 4.443649 19 C 6.854276 5.242140 5.258861 14.229829 3.868070 20 C 6.838214 4.735494 5.282266 13.582574 3.844708 21 C 6.052851 2.198882 1.324391 12.270901 3.607097 22 C 2.315160 6.472761 7.942845 7.774504 4.817769 23 C 7.398440 5.390683 5.506205 14.502498 4.333108 24 C 2.454383 6.701404 8.595838 5.395597 5.554138 25 C 6.391940 1.323679 1.353557 11.721484 4.127748 26 C 3.744733 7.868165 9.648778 4.833097 6.838355 27 C 2.830985 6.523487 8.598478 4.833912 5.621895 28 C 4.879450 8.729328 10.575520 3.511034 7.939115 29 C 4.216323 7.534202 9.622795 3.511614 6.914207 30 C 5.073206 8.584413 10.568182 2.592030 7.977254 31 C 6.467842 9.716622 11.704652 1.163377 9.295089 32 H 3.329486 4.966954 6.103520 10.940492 2.143467 33 H 2.962688 2.734207 4.159684 9.463561 2.160896 34 H 4.069039 3.303513 3.920176 11.123622 2.194191 35 H 2.800553 5.291417 7.177572 9.323792 2.833005 36 H 4.065449 5.510988 6.988685 11.070715 2.768642 37 H 3.259176 6.386672 7.989369 10.143722 3.502339 38 H 3.788215 1.917290 4.052155 9.727307 1.934229 39 H 5.277671 3.547469 4.961855 11.529512 2.710144 40 H 7.585127 6.079934 5.817544 15.067934 4.730694 41 H 7.580274 5.308967 5.865724 13.992920 4.714115 42 H 6.407049 3.228063 2.153070 12.879111 4.017205 43 H 3.359203 7.333195 8.685025 7.746030 5.837276 44 H 7.093103 2.103222 2.150376 11.878070 4.961370 45 H 4.108840 8.268724 9.890601 5.633792 7.126571 46 H 2.450424 5.796634 7.954819 5.652906 4.846475 47 H 5.845811 9.670969 11.438761 3.493919 8.915564 48 H 4.845130 7.682947 9.832574 3.495045 7.244138 11 12 13 14 15 11 C 0.000000 12 C 2.546186 0.000000 13 C 2.526766 2.530089 0.000000 14 C 1.531156 3.905853 3.071005 0.000000 15 C 1.505839 2.910125 3.875967 2.487842 0.000000 16 C 3.157771 3.105560 1.395878 3.816159 4.490704 17 C 3.574185 3.638558 1.397126 3.634485 4.922385 18 C 3.676010 4.454997 5.914094 4.280548 2.220939 19 C 4.438817 4.407885 2.451945 4.835770 5.829198 20 C 4.748499 4.804998 2.442766 4.687425 6.175286 21 C 4.910398 2.534208 3.635396 6.129547 5.438717 22 C 3.914323 4.588193 6.198150 4.756315 2.438903 23 C 5.073792 5.089578 2.798122 5.179051 6.531977 24 C 4.942191 5.577500 7.051806 5.334444 3.584752 25 C 5.644500 3.478870 4.241062 6.575056 6.146397 26 C 6.172674 6.707224 8.344255 6.613390 4.731452 27 C 5.223722 5.839948 7.071153 5.376901 4.123267 28 C 7.364754 7.837730 9.449444 7.688698 5.979182 29 C 6.586351 7.106854 8.341393 6.649902 5.508883 30 C 7.547865 8.017628 9.453701 7.709684 6.309509 31 C 8.922300 9.340081 10.753190 9.015771 7.719944 32 H 1.094175 2.815344 2.634028 2.149782 2.107546 33 H 2.795377 1.092986 3.466942 4.149117 2.576710 34 H 2.767882 1.089834 2.828270 4.236676 3.133013 35 H 2.167258 4.189593 3.542764 1.090974 2.747854 36 H 2.172281 4.240179 2.697259 1.092992 3.442896 37 H 2.164241 4.702897 4.012341 1.093131 2.718427 38 H 3.222661 2.409959 2.734282 3.786627 3.750642 39 H 3.766032 3.870750 2.131028 3.652830 4.951160 40 H 5.147870 5.093049 3.427719 5.609309 6.468211 41 H 5.633036 5.711646 3.427796 5.396499 7.033475 42 H 5.103738 2.873827 3.944106 6.408952 5.626005 43 H 4.948335 5.466778 7.200032 5.796059 3.498826 44 H 6.490869 4.461897 5.038877 7.289422 6.981568 45 H 6.359770 6.875841 8.609468 6.923355 4.862572 46 H 4.571438 5.250177 6.229692 4.612852 3.716041 47 H 8.303940 8.735213 10.431391 8.665182 6.875618 48 H 7.049367 7.544252 8.593030 6.976580 6.139319 16 17 18 19 20 16 C 0.000000 17 C 2.371797 0.000000 18 C 6.647143 6.825415 0.000000 19 C 1.385386 2.783641 8.006319 0.000000 20 C 2.759242 1.391739 8.160085 2.425564 0.000000 21 C 3.783519 4.310579 6.825147 4.546018 4.999759 22 C 6.663413 7.301858 1.373736 8.016092 8.567720 23 C 2.368746 2.386330 8.654721 1.387078 1.386340 24 C 7.922812 7.807142 1.470180 9.273863 9.175497 25 C 4.914254 4.344847 7.247172 5.588184 5.080181 26 C 9.132981 9.163430 2.511106 10.498833 10.528975 27 C 8.127816 7.592947 2.482369 9.428509 8.963318 28 C 10.330078 10.159267 3.780473 11.688243 11.537554 29 C 9.449193 8.761917 3.762409 10.732827 10.121874 30 C 10.477744 9.985174 4.273549 11.800467 11.358684 31 C 11.823489 11.203197 5.702182 13.131719 12.566908 32 H 2.737468 3.857825 4.307849 3.969155 4.825134 33 H 4.139995 4.492880 3.629323 5.472084 5.749507 34 H 2.892742 4.121704 4.796963 4.169071 5.116245 35 H 4.551377 3.845603 4.097885 5.569661 4.993913 36 H 3.349644 3.009642 5.347548 4.131499 3.848966 37 H 4.529603 4.636602 4.296506 5.491592 5.579883 38 H 4.023999 2.901829 4.936271 5.079179 4.222577 39 H 3.352601 1.084096 6.619250 3.867677 2.148249 40 H 2.152986 3.867014 8.656554 1.083431 3.411840 41 H 3.843312 2.165760 8.929020 3.401533 1.084148 42 H 3.716166 4.803923 7.100597 4.407033 5.372614 43 H 7.582148 8.341485 2.220320 8.923972 9.593985 44 H 5.800786 4.895492 7.949436 6.371557 5.537680 45 H 9.253847 9.553039 2.745400 10.622784 10.893318 46 H 7.368979 6.636924 2.670179 8.624029 7.994863 47 H 11.259312 11.187617 4.655781 12.626567 12.564934 48 H 9.790824 8.846348 4.629819 11.019366 10.172585 21 22 23 24 25 21 C 0.000000 22 C 6.879248 0.000000 23 C 5.080434 8.855276 0.000000 24 C 7.815529 2.538668 9.809868 0.000000 25 C 2.090850 7.664629 5.636560 7.937123 0.000000 26 C 8.855971 3.027039 11.110221 1.403671 9.051341 27 C 7.982264 3.776864 9.772820 1.403144 7.749138 28 C 9.892871 4.410597 12.215860 2.425837 9.874612 29 C 9.116004 4.959027 11.007711 2.426656 8.691073 30 C 10.015637 5.219072 12.175041 2.803568 9.714939 31 C 11.240723 6.624067 13.445831 4.232220 10.790046 32 H 4.951341 4.211696 4.843454 5.688458 6.038818 33 H 3.198201 3.827133 6.132446 4.656830 3.870890 34 H 2.647238 4.617318 5.107842 6.060545 4.137821 35 H 6.409795 4.869759 5.727808 4.901921 6.526245 36 H 6.155166 5.780297 4.316977 6.399072 6.583504 37 H 7.010560 4.631157 5.933718 5.357384 7.593195 38 H 3.676936 5.671928 5.126369 5.628500 3.138766 39 H 4.688815 7.286512 3.373037 7.431907 4.278999 40 H 5.060293 8.515602 2.162709 9.987892 6.339184 41 H 5.781439 9.440332 2.145490 9.848235 5.543377 42 H 1.081146 6.948124 5.177288 8.206152 3.150471 43 H 7.616301 1.080648 9.826684 2.948625 8.471692 44 H 3.136563 8.482013 6.227661 8.498011 1.081478 45 H 9.006725 2.730427 11.352631 2.165491 9.429368 46 H 7.382640 4.042159 8.870057 2.147212 7.043166 47 H 10.743049 5.069979 13.204873 3.408770 10.785373 48 H 9.444180 5.900844 11.162165 3.409900 8.793116 26 27 28 29 30 26 C 0.000000 27 C 2.414833 0.000000 28 C 1.385017 2.789086 0.000000 29 C 2.790171 1.385883 2.427727 0.000000 30 C 2.412566 2.411789 1.403201 1.402080 0.000000 31 C 3.718264 3.718505 2.452875 2.452867 1.428653 32 H 6.808804 6.142730 8.077123 7.522069 8.394401 33 H 5.730689 4.976394 6.835179 6.214186 7.048711 34 H 7.083663 6.525904 8.304647 7.832912 8.641156 35 H 6.242021 4.688872 7.182790 5.876482 7.031003 36 H 7.695068 6.366508 8.755008 7.607891 8.722039 37 H 6.520575 5.546423 7.618053 6.798942 7.744394 38 H 6.948871 5.291164 7.805661 6.367416 7.556944 39 H 8.817849 7.038509 9.705857 8.115046 9.397954 40 H 11.153969 10.250959 12.392274 11.582715 12.594364 41 H 11.227292 9.505311 12.163036 10.586108 11.876200 42 H 9.177956 8.533639 10.295044 9.723139 10.548441 43 H 2.919616 4.323112 4.255805 5.323590 5.300279 44 H 9.610861 8.159833 10.321842 8.979878 10.036277 45 H 1.084888 3.404929 2.130258 3.874958 3.388831 46 H 3.393609 1.084107 3.873124 2.147036 3.397899 47 H 2.146692 3.873809 1.084731 3.410450 2.159754 48 H 3.875025 2.148296 3.410601 1.084861 2.158613 31 32 33 34 35 31 C 0.000000 32 H 9.794718 0.000000 33 H 8.366600 3.251919 0.000000 34 H 10.002546 2.606645 1.778951 0.000000 35 H 8.272802 3.059432 4.264527 4.748421 0.000000 36 H 10.001617 2.496852 4.716508 4.527402 1.776093 37 H 9.053627 2.474494 4.853785 4.877821 1.774150 38 H 8.724703 4.034324 2.600302 3.460477 3.490938 39 H 10.547242 4.318190 4.530417 4.580687 3.544801 40 H 13.952363 4.493673 6.149674 4.650396 6.438892 41 H 13.021539 5.805003 6.602567 6.115768 5.555762 42 H 11.819590 4.916131 3.580513 2.547265 6.845823 43 H 6.634643 5.144047 4.668165 5.399448 5.925920 44 H 11.014097 6.969738 4.765877 5.190019 7.120697 45 H 4.581169 6.841166 5.915950 7.090979 6.711896 46 H 4.596966 5.576504 4.508384 6.031861 3.823132 47 H 2.675948 8.954321 7.713709 9.136858 8.204906 48 H 2.676057 8.051283 6.716646 8.364545 6.088338 36 37 38 39 40 36 H 0.000000 37 H 1.772223 0.000000 38 H 3.990541 4.821278 0.000000 39 H 3.170483 4.711098 2.413997 0.000000 40 H 4.932914 6.134578 6.057721 4.951015 0.000000 41 H 4.521101 6.288224 4.770596 2.498679 4.300503 42 H 6.421775 7.188281 4.508213 5.358211 4.703131 43 H 6.814899 5.590781 6.667430 8.347539 9.355371 44 H 7.267573 8.338790 3.662904 4.663830 7.157835 45 H 8.009268 6.740865 7.464690 9.319499 11.188920 46 H 5.531260 4.925562 4.397644 6.026203 9.498940 47 H 9.742716 8.535921 8.829691 10.760982 13.292527 48 H 7.850745 7.206110 6.464773 8.093554 11.927151 41 42 43 44 45 41 H 0.000000 42 H 6.244023 0.000000 43 H 10.485770 7.612312 0.000000 44 H 5.811903 4.167630 9.291248 0.000000 45 H 11.663551 9.206009 2.255759 10.071552 0.000000 46 H 8.489720 7.997689 4.795397 7.429150 4.298072 47 H 13.212440 11.097606 4.703571 11.239395 2.452243 48 H 10.532301 10.140195 6.345676 8.963605 4.959788 46 47 48 46 H 0.000000 47 H 4.957853 0.000000 48 H 2.479548 4.306458 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738262 0.0624388 0.0595065 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6584645598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000029 -0.000198 0.000073 Rot= 1.000000 -0.000150 -0.000014 0.000015 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3497 3068. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2350 1735. Error on total polarization charges = 0.01024 SCF Done: E(RAPF) = -1794.20893610 A.U. after 7 cycles NFock= 7 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 -0.000032505 0.000001354 -0.000055110 2 9 -0.000001284 0.000004716 -0.000008732 3 9 0.000012607 0.000002297 0.000010396 4 8 0.000045129 0.000002542 -0.000013155 5 7 0.000027714 -0.000015101 0.000044588 6 7 0.000032474 0.000002490 0.000000660 7 7 0.000013538 0.000006709 -0.000021968 8 7 0.000031057 -0.000036146 -0.000013618 9 7 -0.000015865 0.000000950 0.000001127 10 6 -0.000019408 -0.000009146 0.000031603 11 6 -0.000003353 -0.000011147 -0.000013178 12 6 -0.000011653 0.000012470 -0.000003139 13 6 -0.000007749 0.000013539 -0.000072040 14 6 0.000001954 -0.000021984 -0.000030133 15 6 -0.000004239 -0.000008534 0.000077085 16 6 -0.000042861 -0.000020562 0.000048946 17 6 0.000011756 0.000004076 0.000017031 18 6 -0.000059334 -0.000010422 -0.000021109 19 6 0.000047423 0.000003615 0.000033380 20 6 -0.000030231 -0.000009140 0.000016667 21 6 -0.000030113 -0.000004273 -0.000001044 22 6 0.000041580 0.000003992 0.000021757 23 6 -0.000006989 0.000014683 -0.000057407 24 6 0.000031645 0.000001302 0.000010227 25 6 -0.000036504 0.000031086 0.000031120 26 6 0.000022139 0.000005591 -0.000004065 27 6 -0.000004083 0.000013461 -0.000049913 28 6 -0.000028810 -0.000016293 0.000028329 29 6 -0.000005271 -0.000006649 0.000025007 30 6 0.000003335 0.000013031 -0.000034670 31 6 0.000011121 -0.000001212 0.000005154 32 1 0.000012966 -0.000000780 0.000000433 33 1 0.000002035 -0.000007180 -0.000006839 34 1 -0.000002722 0.000002949 0.000002407 35 1 -0.000001252 0.000007181 0.000003964 36 1 0.000003783 0.000006553 0.000000389 37 1 -0.000007117 0.000004705 -0.000002405 38 1 -0.000016603 0.000011078 -0.000005234 39 1 0.000006912 0.000002726 0.000006767 40 1 -0.000007461 -0.000003823 -0.000002993 41 1 -0.000004272 0.000004477 -0.000002027 42 1 0.000002639 0.000009891 0.000010412 43 1 0.000008299 -0.000006922 -0.000006916 44 1 0.000004108 -0.000000853 0.000002543 45 1 -0.000003005 -0.000002745 0.000001070 46 1 0.000004776 0.000000828 0.000004635 47 1 0.000006705 -0.000001004 0.000000552 48 1 -0.000003010 0.000005623 -0.000010551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077085 RMS 0.000020942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043698 RMS 0.000009858 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.51D-07 DEPred=-1.13D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.47D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00029 0.00253 0.00351 0.00419 0.00739 Eigenvalues --- 0.00768 0.00978 0.01289 0.01493 0.01520 Eigenvalues --- 0.01766 0.01790 0.01972 0.02004 0.02049 Eigenvalues --- 0.02062 0.02125 0.02132 0.02160 0.02169 Eigenvalues --- 0.02172 0.02179 0.02193 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02280 Eigenvalues --- 0.02410 0.02491 0.02507 0.02908 0.03614 Eigenvalues --- 0.03857 0.04836 0.04949 0.05347 0.05429 Eigenvalues --- 0.05602 0.05678 0.05682 0.05856 0.06018 Eigenvalues --- 0.06722 0.07895 0.08636 0.09380 0.12946 Eigenvalues --- 0.14879 0.15953 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16049 0.16111 0.16130 0.16589 0.17021 Eigenvalues --- 0.17603 0.18900 0.19190 0.22014 0.22250 Eigenvalues --- 0.22627 0.23056 0.23586 0.23794 0.24030 Eigenvalues --- 0.24327 0.24701 0.24879 0.24998 0.25024 Eigenvalues --- 0.25065 0.25451 0.25550 0.25858 0.26674 Eigenvalues --- 0.26873 0.27782 0.28484 0.29259 0.31218 Eigenvalues --- 0.31621 0.32311 0.33556 0.33671 0.34442 Eigenvalues --- 0.34487 0.34513 0.34639 0.34804 0.35067 Eigenvalues --- 0.35389 0.35400 0.35440 0.35482 0.35502 Eigenvalues --- 0.35543 0.35610 0.35862 0.35945 0.36241 Eigenvalues --- 0.36586 0.40435 0.41417 0.41600 0.42330 Eigenvalues --- 0.42720 0.42932 0.44707 0.45369 0.46300 Eigenvalues --- 0.46568 0.46673 0.47409 0.47513 0.47544 Eigenvalues --- 0.48071 0.48345 0.49191 0.51879 0.52731 Eigenvalues --- 0.52876 0.54851 0.56267 0.59857 0.62236 Eigenvalues --- 0.63531 0.70229 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.00210312D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25540 -1.25540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00492854 RMS(Int)= 0.00001134 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30747 -0.00004 -0.00009 -0.00006 -0.00016 3.30731 R2 3.23541 0.00003 -0.00005 0.00005 -0.00000 3.23541 R3 2.55539 -0.00001 -0.00002 -0.00001 -0.00003 2.55536 R4 2.53407 -0.00001 0.00009 -0.00003 0.00005 2.53413 R5 2.65657 0.00003 0.00002 0.00005 0.00007 2.65664 R6 1.84690 0.00001 0.00001 0.00001 0.00002 1.84693 R7 2.55372 0.00003 0.00005 0.00001 0.00005 2.55377 R8 2.73979 -0.00001 0.00005 -0.00002 0.00003 2.73982 R9 2.53618 0.00001 -0.00007 0.00003 -0.00004 2.53614 R10 2.45456 0.00002 -0.00001 0.00002 0.00000 2.45457 R11 2.60320 -0.00003 0.00002 -0.00004 -0.00001 2.60319 R12 2.50139 0.00002 -0.00001 0.00002 0.00001 2.50140 R13 2.50274 -0.00002 0.00003 -0.00002 0.00001 2.50275 R14 2.55785 -0.00003 -0.00002 -0.00003 -0.00004 2.55781 R15 2.19846 -0.00001 -0.00002 0.00000 -0.00002 2.19845 R16 2.95191 0.00002 -0.00010 0.00004 -0.00006 2.95186 R17 2.92383 0.00001 -0.00003 0.00002 -0.00001 2.92382 R18 2.90091 0.00002 0.00001 0.00001 0.00002 2.90094 R19 2.89347 0.00002 0.00001 0.00002 0.00003 2.89350 R20 2.84562 0.00001 0.00000 0.00002 0.00002 2.84565 R21 2.06769 -0.00001 0.00001 -0.00000 0.00001 2.06770 R22 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R23 2.05949 0.00000 0.00002 -0.00000 0.00002 2.05951 R24 2.63783 0.00004 0.00001 0.00003 0.00004 2.63787 R25 2.64019 -0.00002 -0.00003 -0.00002 -0.00005 2.64014 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00001 2.06163 R27 2.06546 -0.00001 0.00002 -0.00001 0.00001 2.06547 R28 2.06572 -0.00001 0.00001 -0.00001 0.00000 2.06572 R29 2.61800 -0.00003 0.00005 -0.00005 0.00000 2.61800 R30 2.63001 0.00002 0.00002 0.00002 0.00004 2.63004 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59599 0.00001 0.00002 0.00001 0.00003 2.59602 R33 2.77824 0.00002 0.00001 0.00004 0.00005 2.77828 R34 2.62120 0.00003 -0.00006 0.00005 -0.00000 2.62119 R35 2.04739 0.00000 -0.00001 0.00001 -0.00000 2.04739 R36 2.61980 -0.00002 -0.00002 -0.00002 -0.00004 2.61976 R37 2.04874 0.00000 -0.00001 0.00001 -0.00001 2.04874 R38 2.04307 0.00000 0.00001 -0.00000 0.00001 2.04308 R39 2.04213 0.00000 -0.00003 0.00000 -0.00003 2.04210 R40 2.65255 0.00000 0.00003 -0.00000 0.00002 2.65258 R41 2.65156 0.00003 -0.00003 0.00004 0.00001 2.65156 R42 2.04370 0.00000 0.00001 -0.00000 0.00001 2.04370 R43 2.61730 -0.00003 -0.00001 -0.00002 -0.00004 2.61727 R44 2.05014 0.00000 0.00002 -0.00000 0.00002 2.05016 R45 2.61894 -0.00001 0.00002 -0.00002 0.00000 2.61894 R46 2.04867 -0.00001 0.00000 -0.00001 -0.00001 2.04865 R47 2.65167 0.00003 -0.00003 0.00003 0.00001 2.65167 R48 2.04984 0.00001 0.00000 0.00001 0.00001 2.04985 R49 2.64955 -0.00000 -0.00003 0.00000 -0.00003 2.64952 R50 2.05009 0.00001 -0.00000 0.00001 0.00001 2.05010 R51 2.69976 -0.00001 0.00003 -0.00002 0.00001 2.69978 A1 1.56306 0.00001 0.00002 0.00001 0.00003 1.56309 A2 1.86993 -0.00001 0.00010 -0.00006 0.00004 1.86998 A3 2.09781 0.00001 -0.00008 0.00006 -0.00002 2.09778 A4 1.91022 -0.00001 0.00001 -0.00001 -0.00000 1.91021 A5 2.27481 -0.00000 0.00006 -0.00004 0.00002 2.27484 A6 1.95694 0.00000 0.00004 -0.00001 0.00003 1.95697 A7 1.79360 -0.00001 0.00001 -0.00000 0.00001 1.79361 A8 1.79168 0.00003 0.00005 0.00001 0.00005 1.79174 A9 1.87360 -0.00001 -0.00000 -0.00000 -0.00000 1.87359 A10 1.90512 -0.00000 0.00004 -0.00002 0.00002 1.90514 A11 1.93150 0.00001 -0.00005 0.00005 0.00000 1.93150 A12 1.91893 0.00000 0.00005 -0.00002 0.00003 1.91896 A13 1.90826 0.00000 0.00007 -0.00003 0.00003 1.90830 A14 1.92574 -0.00001 -0.00009 0.00002 -0.00007 1.92567 A15 1.94240 -0.00001 -0.00004 0.00002 -0.00002 1.94238 A16 1.97243 -0.00000 0.00011 -0.00003 0.00008 1.97251 A17 1.85458 0.00000 0.00009 -0.00003 0.00006 1.85464 A18 1.91991 0.00001 0.00007 0.00000 0.00007 1.91998 A19 1.89895 0.00000 -0.00011 0.00005 -0.00006 1.89889 A20 1.87180 -0.00001 -0.00014 -0.00001 -0.00015 1.87165 A21 1.94726 0.00001 0.00006 0.00001 0.00007 1.94733 A22 1.89196 0.00000 -0.00007 0.00006 -0.00002 1.89195 A23 1.87709 -0.00001 0.00002 -0.00005 -0.00003 1.87706 A24 1.89610 -0.00001 0.00008 -0.00006 0.00002 1.89612 A25 1.94503 0.00000 -0.00007 0.00003 -0.00004 1.94499 A26 1.90538 0.00000 -0.00002 0.00002 0.00000 1.90538 A27 2.14845 -0.00002 -0.00002 -0.00006 -0.00009 2.14836 A28 2.10582 0.00001 0.00000 0.00004 0.00005 2.10586 A29 2.02891 0.00001 0.00002 0.00002 0.00004 2.02895 A30 1.92614 -0.00001 0.00001 -0.00002 -0.00001 1.92613 A31 1.93100 -0.00000 -0.00001 -0.00001 -0.00002 1.93098 A32 1.91975 -0.00000 0.00005 -0.00002 0.00003 1.91978 A33 1.89940 0.00001 -0.00003 0.00002 -0.00002 1.89938 A34 1.89617 0.00001 -0.00001 0.00003 0.00002 1.89619 A35 1.89059 0.00000 -0.00001 0.00001 0.00000 1.89059 A36 1.98161 0.00000 -0.00001 0.00001 0.00000 1.98161 A37 2.10815 0.00001 -0.00018 0.00006 -0.00011 2.10803 A38 2.19304 -0.00002 0.00019 -0.00008 0.00011 2.19316 A39 2.08308 0.00000 0.00003 -0.00002 0.00001 2.08309 A40 2.04166 0.00001 -0.00001 0.00004 0.00003 2.04169 A41 2.15845 -0.00001 -0.00002 -0.00002 -0.00004 2.15841 A42 2.13459 -0.00000 -0.00001 -0.00000 -0.00001 2.13458 A43 2.05647 -0.00001 0.00001 -0.00002 -0.00001 2.05645 A44 2.09210 0.00001 0.00001 0.00002 0.00003 2.09212 A45 2.00004 0.00001 -0.00008 0.00003 -0.00005 1.99999 A46 2.07727 0.00001 -0.00005 0.00002 -0.00003 2.07724 A47 2.20587 -0.00002 0.00013 -0.00005 0.00008 2.20595 A48 2.04872 0.00000 -0.00002 0.00001 -0.00000 2.04872 A49 2.11034 0.00001 -0.00007 0.00005 -0.00003 2.11031 A50 2.12412 -0.00001 0.00009 -0.00006 0.00003 2.12415 A51 2.06657 -0.00000 -0.00001 -0.00001 -0.00002 2.06655 A52 2.12114 0.00000 -0.00002 0.00001 -0.00000 2.12114 A53 2.09548 -0.00000 0.00003 -0.00000 0.00002 2.09550 A54 1.92720 -0.00001 -0.00003 0.00001 -0.00002 1.92718 A55 2.14403 0.00001 0.00006 0.00001 0.00007 2.14410 A56 2.21194 -0.00001 -0.00003 -0.00002 -0.00005 2.21189 A57 1.92311 -0.00002 0.00003 -0.00004 -0.00001 1.92310 A58 2.10583 0.00002 -0.00012 0.00003 -0.00008 2.10574 A59 2.25425 0.00000 0.00009 0.00001 0.00010 2.25435 A60 2.06913 -0.00001 -0.00001 -0.00003 -0.00003 2.06910 A61 2.08494 0.00001 -0.00003 0.00003 -0.00001 2.08493 A62 2.12912 0.00001 0.00004 -0.00000 0.00004 2.12916 A63 2.12553 -0.00001 0.00015 -0.00004 0.00011 2.12564 A64 2.08575 0.00000 -0.00004 0.00001 -0.00003 2.08572 A65 2.07190 0.00001 -0.00011 0.00003 -0.00008 2.07182 A66 2.00204 -0.00001 -0.00004 0.00001 -0.00004 2.00200 A67 2.12299 -0.00000 0.00005 -0.00003 0.00002 2.12300 A68 2.15815 0.00001 -0.00001 0.00003 0.00002 2.15817 A69 2.10991 -0.00000 0.00003 -0.00001 0.00002 2.10993 A70 2.10171 -0.00000 0.00016 -0.00002 0.00015 2.10186 A71 2.07155 0.00000 -0.00019 0.00003 -0.00017 2.07138 A72 2.11068 -0.00001 0.00007 -0.00003 0.00004 2.11072 A73 2.07374 0.00000 -0.00001 -0.00000 -0.00001 2.07373 A74 2.09876 0.00001 -0.00006 0.00003 -0.00003 2.09873 A75 2.09136 -0.00000 0.00007 -0.00001 0.00006 2.09142 A76 2.09863 0.00000 -0.00006 0.00002 -0.00004 2.09859 A77 2.09319 -0.00000 -0.00001 -0.00001 -0.00001 2.09318 A78 2.09057 0.00000 0.00003 0.00000 0.00003 2.09060 A79 2.09981 -0.00000 -0.00004 -0.00001 -0.00005 2.09977 A80 2.09280 0.00000 0.00001 0.00000 0.00002 2.09282 A81 2.09195 0.00000 -0.00009 0.00002 -0.00007 2.09188 A82 2.09494 -0.00000 0.00006 -0.00002 0.00005 2.09498 A83 2.09630 0.00000 0.00003 -0.00000 0.00003 2.09632 A84 3.14131 0.00001 -0.00007 0.00008 0.00000 3.14131 A85 3.14137 -0.00000 0.00006 -0.00006 -0.00001 3.14137 D1 0.00672 0.00000 -0.00006 0.00010 0.00004 0.00676 D2 3.11995 -0.00000 0.00007 -0.00003 0.00004 3.11999 D3 -0.00403 -0.00000 0.00018 -0.00004 0.00013 -0.00390 D4 3.13470 0.00000 0.00097 0.00005 0.00101 3.13572 D5 -2.80226 -0.00001 0.00095 -0.00085 0.00010 -2.80216 D6 -0.72295 -0.00001 0.00102 -0.00089 0.00014 -0.72282 D7 1.39967 -0.00001 0.00090 -0.00084 0.00006 1.39973 D8 3.11469 -0.00000 -0.00021 0.00001 -0.00020 3.11449 D9 -0.00135 0.00000 0.00006 -0.00013 -0.00007 -0.00142 D10 -0.98175 0.00000 -0.00045 0.00035 -0.00010 -0.98185 D11 1.10539 0.00000 -0.00036 0.00031 -0.00005 1.10534 D12 -3.11977 0.00000 -0.00041 0.00034 -0.00007 -3.11984 D13 2.12824 -0.00000 -0.00078 0.00052 -0.00026 2.12797 D14 -2.06781 -0.00001 -0.00070 0.00049 -0.00021 -2.06802 D15 -0.00979 -0.00001 -0.00075 0.00051 -0.00023 -0.01002 D16 -0.00364 0.00000 -0.00015 0.00030 0.00015 -0.00349 D17 -3.13875 0.00000 0.00003 0.00006 0.00009 -3.13866 D18 -3.11626 0.00001 0.00016 0.00014 0.00030 -3.11596 D19 0.03181 0.00001 0.00034 -0.00010 0.00024 0.03205 D20 -0.00738 -0.00000 -0.00008 -0.00012 -0.00020 -0.00758 D21 -3.11899 0.00000 -0.00021 0.00001 -0.00020 -3.11918 D22 0.00424 0.00000 0.00023 0.00008 0.00031 0.00456 D23 -3.13478 0.00000 -0.00028 0.00003 -0.00025 -3.13503 D24 0.00600 -0.00000 0.00005 -0.00008 -0.00004 0.00596 D25 -3.14025 0.00000 -0.00007 0.00012 0.00005 -3.14020 D26 0.00678 -0.00000 0.00017 -0.00033 -0.00016 0.00662 D27 3.14158 -0.00001 -0.00002 -0.00007 -0.00009 3.14148 D28 -0.00811 0.00000 -0.00013 0.00026 0.00012 -0.00799 D29 3.13824 -0.00000 -0.00001 0.00005 0.00004 3.13828 D30 -0.92284 -0.00000 0.00037 0.00017 0.00054 -0.92230 D31 1.24764 0.00000 0.00051 0.00017 0.00068 1.24832 D32 -2.98743 -0.00000 0.00047 0.00012 0.00059 -2.98685 D33 -2.99325 -0.00000 0.00030 0.00021 0.00051 -2.99274 D34 -0.82277 0.00000 0.00044 0.00021 0.00065 -0.82212 D35 1.22534 -0.00000 0.00040 0.00015 0.00055 1.22589 D36 1.17327 0.00000 0.00034 0.00021 0.00056 1.17383 D37 -2.93944 0.00001 0.00049 0.00021 0.00070 -2.93874 D38 -0.89133 0.00000 0.00044 0.00016 0.00060 -0.89072 D39 1.15681 0.00001 -0.00029 0.00027 -0.00002 1.15680 D40 -0.92787 0.00000 -0.00029 0.00024 -0.00005 -0.92792 D41 -3.02781 0.00000 -0.00027 0.00023 -0.00004 -3.02785 D42 -3.07546 0.00000 -0.00024 0.00025 0.00000 -3.07545 D43 1.12304 -0.00000 -0.00024 0.00021 -0.00003 1.12301 D44 -0.97690 -0.00000 -0.00022 0.00021 -0.00002 -0.97691 D45 -0.96930 0.00001 -0.00019 0.00021 0.00002 -0.96928 D46 -3.05398 -0.00000 -0.00019 0.00017 -0.00001 -3.05400 D47 1.12927 0.00000 -0.00017 0.00017 -0.00000 1.12926 D48 -3.09918 0.00000 -0.00008 0.00018 0.00010 -3.09908 D49 0.04777 0.00000 -0.00025 0.00020 -0.00005 0.04772 D50 1.12379 0.00001 -0.00009 0.00017 0.00008 1.12387 D51 -2.01245 0.00000 -0.00026 0.00020 -0.00007 -2.01251 D52 -0.98875 0.00000 -0.00013 0.00021 0.00007 -0.98868 D53 2.15820 0.00000 -0.00030 0.00023 -0.00008 2.15812 D54 1.12686 -0.00000 -0.00007 0.00026 0.00019 1.12705 D55 -0.97634 0.00000 -0.00002 0.00026 0.00024 -0.97610 D56 -3.06441 0.00000 -0.00004 0.00027 0.00023 -3.06417 D57 -1.07296 -0.00000 -0.00023 0.00028 0.00005 -1.07291 D58 3.10703 0.00000 -0.00019 0.00029 0.00010 3.10713 D59 1.01896 0.00000 -0.00021 0.00030 0.00009 1.01905 D60 -3.11863 0.00000 -0.00004 0.00027 0.00022 -3.11841 D61 1.06136 0.00000 -0.00000 0.00027 0.00027 1.06163 D62 -1.02671 0.00000 -0.00002 0.00028 0.00026 -1.02645 D63 1.93346 0.00000 0.00102 -0.00046 0.00056 1.93402 D64 -1.24014 -0.00000 0.00116 -0.00060 0.00055 -1.23958 D65 -2.16702 -0.00000 0.00111 -0.00046 0.00065 -2.16637 D66 0.94257 -0.00000 0.00124 -0.00060 0.00065 0.94322 D67 -0.10451 0.00000 0.00093 -0.00040 0.00053 -0.10398 D68 3.00508 -0.00000 0.00107 -0.00054 0.00053 3.00560 D69 -0.00087 0.00000 -0.00005 -0.00003 -0.00008 -0.00094 D70 -3.14143 -0.00000 -0.00014 0.00002 -0.00012 -3.14155 D71 3.13559 0.00000 0.00012 -0.00005 0.00007 3.13565 D72 -0.00498 0.00000 0.00003 -0.00001 0.00002 -0.00495 D73 3.14085 0.00000 0.00012 -0.00001 0.00011 3.14096 D74 0.00761 0.00000 0.00014 -0.00001 0.00012 0.00773 D75 0.00427 -0.00000 -0.00005 0.00001 -0.00004 0.00423 D76 -3.12898 -0.00000 -0.00003 0.00001 -0.00002 -3.12900 D77 -3.13845 -0.00000 -0.00009 0.00004 -0.00005 -3.13850 D78 0.00318 -0.00000 -0.00007 0.00002 -0.00005 0.00313 D79 0.00214 -0.00000 0.00000 -0.00001 -0.00000 0.00213 D80 -3.13942 -0.00000 0.00001 -0.00002 -0.00001 -3.13943 D81 -0.00084 0.00000 0.00003 -0.00001 0.00003 -0.00081 D82 -3.14099 0.00000 0.00000 -0.00000 0.00000 -3.14099 D83 3.13224 -0.00000 0.00001 -0.00000 0.00001 3.13225 D84 -0.00791 -0.00000 -0.00002 0.00000 -0.00002 -0.00793 D85 0.00089 0.00000 -0.00027 -0.00001 -0.00028 0.00061 D86 -3.13754 -0.00000 -0.00114 -0.00012 -0.00126 -3.13879 D87 3.13969 0.00000 0.00028 0.00005 0.00033 3.14003 D88 0.00127 -0.00000 -0.00059 -0.00005 -0.00064 0.00063 D89 -3.06713 -0.00000 -0.00868 -0.00017 -0.00885 -3.07598 D90 0.07496 -0.00000 -0.00860 -0.00019 -0.00879 0.06617 D91 0.07737 -0.00000 -0.00925 -0.00023 -0.00949 0.06788 D92 -3.06373 -0.00000 -0.00917 -0.00026 -0.00943 -3.07316 D93 -3.14148 0.00000 0.00003 -0.00001 0.00002 -3.14146 D94 0.00166 -0.00000 -0.00001 0.00001 -0.00000 0.00165 D95 0.00008 -0.00000 0.00002 0.00000 0.00002 0.00010 D96 -3.13997 -0.00000 -0.00003 0.00003 0.00000 -3.13997 D97 3.14088 -0.00000 -0.00005 0.00002 -0.00003 3.14085 D98 -0.00227 0.00000 -0.00000 -0.00001 -0.00001 -0.00228 D99 -0.00214 0.00000 -0.00002 0.00001 -0.00000 -0.00214 D100 3.13790 0.00000 0.00003 -0.00001 0.00002 3.13792 D101 -3.13777 -0.00000 -0.00045 -0.00002 -0.00047 -3.13824 D102 0.00942 -0.00000 -0.00109 -0.00004 -0.00113 0.00828 D103 0.00333 -0.00000 -0.00053 0.00000 -0.00053 0.00281 D104 -3.13266 -0.00000 -0.00117 -0.00002 -0.00119 -3.13386 D105 3.13850 0.00000 0.00035 0.00002 0.00037 3.13887 D106 -0.00130 -0.00000 0.00026 0.00001 0.00027 -0.00103 D107 -0.00261 0.00000 0.00042 -0.00000 0.00042 -0.00219 D108 3.14077 -0.00000 0.00034 -0.00001 0.00033 3.14110 D109 -0.00178 0.00000 0.00027 0.00000 0.00027 -0.00150 D110 -3.14068 -0.00000 -0.00006 -0.00001 -0.00007 -3.14075 D111 3.13431 0.00000 0.00090 0.00003 0.00093 3.13524 D112 -0.00459 0.00000 0.00057 0.00001 0.00059 -0.00400 D113 0.00035 -0.00000 -0.00007 -0.00000 -0.00007 0.00028 D114 -3.14017 -0.00000 -0.00016 -0.00000 -0.00017 -3.14034 D115 3.14013 0.00000 0.00002 0.00001 0.00002 3.14015 D116 -0.00039 0.00000 -0.00008 0.00000 -0.00007 -0.00047 D117 -0.00055 0.00000 0.00009 -0.00000 0.00009 -0.00046 D118 -3.14117 -0.00000 -0.00008 -0.00000 -0.00009 -3.14126 D119 3.13836 0.00000 0.00042 0.00001 0.00043 3.13879 D120 -0.00226 0.00000 0.00025 0.00001 0.00025 -0.00201 D121 0.00125 0.00000 -0.00019 0.00000 -0.00019 0.00106 D122 -3.14131 0.00000 -0.00002 0.00000 -0.00001 -3.14132 D123 -3.14141 0.00000 -0.00010 0.00001 -0.00009 -3.14150 D124 -0.00078 0.00000 0.00008 0.00001 0.00008 -0.00070 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.032307 0.000006 NO RMS Displacement 0.004929 0.000004 NO Predicted change in Energy=-1.001147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751095 -1.717757 2.568181 2 9 0 -3.569012 -1.131677 1.737803 3 9 0 -7.011841 -1.114091 -1.430656 4 8 0 -0.872579 0.277786 -1.263256 5 7 0 -2.123724 2.042599 0.716868 6 7 0 1.548279 -1.019991 0.235055 7 7 0 -1.814445 2.738136 -0.399758 8 7 0 -3.472606 3.767646 0.728298 9 7 0 8.650432 0.954519 -1.666580 10 6 0 -1.560223 -0.214302 -0.140155 11 6 0 -0.888222 -1.565804 0.262178 12 6 0 -1.434189 0.803379 1.018437 13 6 0 -3.037912 -0.461182 -0.474884 14 6 0 -0.807651 -2.523226 -0.930023 15 6 0 0.476945 -1.386044 0.871760 16 6 0 -3.968998 -0.903473 0.466391 17 6 0 -3.519410 -0.253121 -1.769782 18 6 0 2.650815 -0.971680 1.059510 19 6 0 -5.304838 -1.130111 0.177487 20 6 0 -4.851610 -0.466835 -2.111190 21 6 0 -3.113080 2.668223 1.373307 22 6 0 2.403788 -1.319279 2.365400 23 6 0 -5.723395 -0.902279 -1.125157 24 6 0 3.946222 -0.565821 0.494975 25 6 0 -2.653685 3.760523 -0.349372 26 6 0 5.121525 -0.570912 1.262416 27 6 0 4.018879 -0.160272 -0.846319 28 6 0 6.331451 -0.181042 0.712599 29 6 0 5.223828 0.231345 -1.407935 30 6 0 6.390012 0.223855 -0.629642 31 6 0 7.635837 0.626499 -1.201364 32 1 0 -1.529668 -2.010661 1.028911 33 1 0 -0.375568 1.026571 1.173750 34 1 0 -1.856153 0.409063 1.942679 35 1 0 -0.153862 -2.114268 -1.701727 36 1 0 -1.799245 -2.688510 -1.359051 37 1 0 -0.407288 -3.488132 -0.608148 38 1 0 -1.067356 1.233585 -1.324308 39 1 0 -2.815308 0.079062 -2.524210 40 1 0 -5.989889 -1.471846 0.944131 41 1 0 -5.211774 -0.301903 -3.120373 42 1 0 -3.527621 2.297738 2.300552 43 1 0 3.087008 -1.360387 3.201637 44 1 0 -2.665909 4.522790 -1.116445 45 1 0 5.098689 -0.886143 2.300254 46 1 0 3.112319 -0.156105 -1.440799 47 1 0 7.233417 -0.189787 1.315120 48 1 0 5.268117 0.544138 -2.445786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438056 0.000000 3 F 8.753187 4.678943 0.000000 4 O 4.615021 4.273604 6.297291 0.000000 5 N 5.082540 3.634170 6.202438 2.932716 0.000000 6 N 2.562393 5.334548 8.721187 3.128852 4.805748 7 N 5.936804 4.756377 6.550979 2.772376 1.351400 8 N 7.163411 5.003175 6.404579 4.785975 2.189840 9 N 9.352742 12.855227 15.800050 9.555542 11.088155 10 C 3.864925 2.898886 5.674077 1.405831 2.479036 11 C 2.833390 3.090724 6.369336 2.392910 3.841065 12 C 3.678763 2.969747 6.386309 2.407858 1.449851 13 C 5.019542 2.372259 4.139070 2.419973 2.919748 14 C 3.913553 4.083971 6.381870 2.821511 5.029021 15 C 1.750153 4.145420 7.839451 3.024539 4.306166 16 C 5.230665 1.352240 3.591941 3.738297 3.485271 17 C 6.261014 3.616279 3.612942 2.746660 3.660832 18 C 2.538041 6.258748 9.979385 4.401217 5.656810 19 C 6.537206 2.334026 2.345259 4.868555 4.525096 20 C 7.406188 4.111182 2.355560 4.135957 4.662245 21 C 5.966270 3.844472 6.112974 4.205413 1.342066 22 C 1.712104 6.008612 10.154123 5.143184 5.875223 23 C 7.498318 3.590338 1.341002 4.994201 5.002298 24 C 3.979193 7.638295 11.139470 5.198451 6.610396 25 C 7.079279 5.397012 6.627561 4.017087 2.090213 26 C 4.703290 8.721576 12.440508 6.559618 7.721509 27 C 4.976242 8.074491 11.087289 4.928700 6.710273 28 C 6.078244 9.998696 13.546496 7.484155 8.742688 29 C 6.293953 9.437560 12.309439 6.098300 7.860150 30 C 6.767076 10.325910 13.492271 7.290377 8.809349 31 C 8.191745 11.716592 14.752515 8.515784 10.046591 32 H 2.767133 2.331108 6.075156 3.304963 4.108429 33 H 3.277978 3.895418 7.443486 2.597441 2.072946 34 H 3.422332 2.312951 6.346693 3.355991 2.059768 35 H 4.382726 4.945615 6.935827 2.535888 5.197066 36 H 4.782232 3.891825 5.445647 3.109147 5.176689 37 H 3.816432 4.588341 7.066308 3.850688 5.940607 38 H 5.212355 4.607523 6.392167 0.977352 2.436558 39 H 6.471494 4.494298 4.497818 2.324584 3.852058 40 H 6.938218 2.570267 2.609978 5.841287 5.229742 41 H 8.361823 5.195100 2.599045 4.755369 5.455012 42 H 5.873945 3.475527 6.140219 4.881617 2.131684 43 H 2.446522 6.818924 11.113305 6.188474 6.701203 44 H 8.012290 6.398071 7.124625 4.610601 3.131509 45 H 4.434518 8.689401 12.674249 7.050488 7.952855 46 H 4.907755 7.462938 10.169388 4.012380 6.075029 47 H 6.776824 10.851649 14.536883 8.519027 9.638337 48 H 7.117550 9.919961 12.432923 6.259191 8.178453 6 7 8 9 10 6 N 0.000000 7 N 5.082758 0.000000 8 N 6.955146 2.254307 0.000000 9 N 7.612849 10.691108 12.673483 0.000000 10 C 3.233064 2.974712 4.501925 10.390071 0.000000 11 C 2.497035 4.451961 5.944914 10.052763 1.562055 12 C 3.582386 2.428818 3.609183 10.437037 1.547221 13 C 4.674338 3.426099 4.418099 11.833923 1.535109 14 C 3.027792 5.383006 7.030440 10.104086 2.553701 15 C 1.298901 4.886317 6.494618 8.872840 2.558711 16 C 5.523354 4.318985 4.704717 12.932583 2.577800 17 C 5.503538 3.705602 4.733832 12.230049 2.548648 18 C 1.377550 5.985879 7.750303 6.865655 4.443608 19 C 6.854243 5.242078 5.258183 14.230102 3.868041 20 C 6.838818 4.735526 5.281589 13.583927 3.844735 21 C 6.052008 2.198886 1.324397 12.270204 3.607059 22 C 2.315133 6.473192 7.942853 7.774804 4.817900 23 C 7.398735 5.390613 5.505411 14.503370 4.333076 24 C 2.454375 6.700893 8.594905 5.395679 5.554087 25 C 6.391508 1.323683 1.353534 11.721423 4.127792 26 C 3.745027 7.862590 9.641964 4.833129 6.836675 27 C 2.830609 6.529001 8.604087 4.833929 5.623874 28 C 4.879612 8.724367 10.569386 3.511077 7.937683 29 C 4.216031 7.539079 9.627922 3.511622 6.915867 30 C 5.073187 8.584147 10.567577 2.592028 7.977331 31 C 6.467812 9.716451 11.704184 1.163368 9.295194 32 H 3.329473 4.967219 6.103622 10.940402 2.143491 33 H 2.961546 2.734182 4.159755 9.462628 2.160907 34 H 4.067964 3.303534 3.920169 11.122616 2.194164 35 H 2.801045 5.291360 7.177465 9.323855 2.833060 36 H 4.065839 5.510804 6.988499 11.070772 2.768492 37 H 3.259901 6.386700 7.989279 10.143950 3.502320 38 H 3.788372 1.917449 4.052146 9.727817 1.934299 39 H 5.278480 3.547632 4.961502 11.531051 2.710170 40 H 7.584916 6.079829 5.816836 15.067915 4.730649 41 H 7.581086 5.308994 5.864998 13.994744 4.714149 42 H 6.406120 3.228095 2.153053 12.878173 4.017219 43 H 3.359191 7.334316 8.685774 7.746613 5.837623 44 H 7.092838 2.103240 2.150368 11.878332 4.961423 45 H 4.109547 8.259352 9.879064 5.633709 7.123769 46 H 2.449696 5.808047 7.966307 5.652889 4.850537 47 H 5.846073 9.663196 11.429110 3.493981 8.913278 48 H 4.844647 7.691720 9.842056 3.495087 7.246888 11 12 13 14 15 11 C 0.000000 12 C 2.546181 0.000000 13 C 2.526780 2.530030 0.000000 14 C 1.531173 3.905810 3.071358 0.000000 15 C 1.505851 2.909901 3.875957 2.487929 0.000000 16 C 3.157779 3.105375 1.395901 3.816764 4.490391 17 C 3.574234 3.638475 1.397101 3.634861 4.922613 18 C 3.676072 4.454187 5.914101 4.280948 2.220958 19 C 4.438862 4.407663 2.451939 4.836532 5.828939 20 C 4.748585 4.804870 2.442750 4.688018 6.175471 21 C 4.910355 2.534215 3.635194 6.129557 5.438465 22 C 3.914288 4.588035 6.198036 4.756327 2.438881 23 C 5.073841 5.089356 2.798078 5.179777 6.531916 24 C 4.942267 5.576517 7.051929 5.334919 3.584775 25 C 5.644521 3.478903 4.241011 6.574991 6.146475 26 C 6.173115 6.702656 8.343061 6.616150 4.731720 27 C 5.223402 5.843106 7.072963 5.374564 4.123058 28 C 7.365061 7.833760 9.448469 7.690956 5.979348 29 C 6.586059 7.109409 8.343053 6.647917 5.508707 30 C 7.547908 8.016866 9.454045 7.709930 6.309543 31 C 8.922317 9.339389 10.753592 9.015924 7.719968 32 H 1.094180 2.815679 2.633835 2.149757 2.107449 33 H 2.795387 1.092985 3.466913 4.148930 2.576565 34 H 2.767865 1.089845 2.828161 4.236755 3.132511 35 H 2.167261 4.189415 3.543386 1.090969 2.747920 36 H 2.172283 4.240166 2.697598 1.092998 3.442961 37 H 2.164281 4.702912 4.012527 1.093132 2.718598 38 H 3.222670 2.409999 2.734383 3.786362 3.751004 39 H 3.766059 3.870720 2.130998 3.652948 4.951573 40 H 5.147902 5.092796 3.427713 5.610120 6.467809 41 H 5.633134 5.711527 3.427777 5.397056 7.033776 42 H 5.103759 2.873914 3.943920 6.409099 5.625677 43 H 4.948239 5.467127 7.200002 5.795789 3.498773 44 H 6.490897 4.461935 5.038845 7.289322 6.981748 45 H 6.360724 6.868482 8.607338 6.928173 4.863231 46 H 4.570745 5.257299 6.233090 4.607637 3.715626 47 H 8.304404 8.729364 10.429668 8.668585 6.875864 48 H 7.048790 7.549103 8.595652 6.972891 6.138977 16 17 18 19 20 16 C 0.000000 17 C 2.371826 0.000000 18 C 6.646681 6.825899 0.000000 19 C 1.385387 2.783653 8.005964 0.000000 20 C 2.759272 1.391758 8.160551 2.425571 0.000000 21 C 3.783134 4.310262 6.824210 4.545451 4.999279 22 C 6.662698 7.302103 1.373752 8.015339 8.567808 23 C 2.368741 2.386315 8.654766 1.387076 1.386320 24 C 7.922470 7.807853 1.470204 9.273690 9.176260 25 C 4.914100 4.344696 7.246821 5.587887 5.079905 26 C 9.131367 9.163022 2.511214 10.497562 10.528793 27 C 8.129067 7.595209 2.482372 9.429764 8.965459 28 C 10.328687 10.159078 3.780548 11.687185 11.537605 29 C 9.450342 8.764123 3.762440 10.734054 10.124054 30 C 10.477654 9.986193 4.273656 11.800601 11.359846 31 C 11.823469 11.204301 5.702296 13.131945 12.568194 32 H 2.737266 3.857551 4.307767 3.968903 4.824825 33 H 4.139828 4.492854 3.628367 5.471884 5.749439 34 H 2.892455 4.121563 4.795748 4.168739 5.116035 35 H 4.552145 3.846481 4.098310 5.570688 4.995051 36 H 3.350585 3.009782 5.347894 4.132642 3.849479 37 H 4.529997 4.636809 4.297163 5.492129 5.580266 38 H 4.024071 2.901950 4.936656 5.079242 4.222700 39 H 3.352621 1.084097 6.620091 3.867690 2.148282 40 H 2.152971 3.867025 8.655937 1.083431 3.411849 41 H 3.843339 2.165773 8.929744 3.401540 1.084145 42 H 3.715739 4.803600 7.099461 4.406365 5.372084 43 H 7.581396 8.341811 2.220375 8.923092 9.594072 44 H 5.800667 4.895368 7.949310 6.371302 5.537433 45 H 9.251287 9.551835 2.745697 10.620689 10.892434 46 H 7.371634 6.640592 2.670149 8.626475 7.998134 47 H 11.257166 11.186774 4.655849 12.624826 12.564403 48 H 9.792887 8.849476 4.629803 11.021435 10.175603 21 22 23 24 25 21 C 0.000000 22 C 6.878972 0.000000 23 C 5.079818 8.854885 0.000000 24 C 7.814361 2.538757 9.810174 0.000000 25 C 2.090881 7.665012 5.636194 7.936558 0.000000 26 C 8.849464 3.026999 11.109573 1.403684 9.045059 27 C 7.986986 3.777163 9.774468 1.403147 7.755173 28 C 9.887062 4.410654 12.215435 2.425847 9.868961 29 C 9.120181 4.959347 11.009394 2.426689 8.696601 30 C 10.014763 5.219341 12.175727 2.803652 9.714681 31 C 11.239963 6.624363 13.446637 4.232311 10.789915 32 H 4.951540 4.211448 4.843126 5.688411 6.039010 33 H 3.198252 3.827253 6.132267 4.655568 3.870944 34 H 2.647235 4.616596 5.107524 6.059191 4.137854 35 H 6.409760 4.869816 5.728966 4.902436 6.526189 36 H 6.155203 5.780296 4.317902 6.399501 6.583278 37 H 7.010576 4.631206 5.934217 5.358156 7.593173 38 H 3.676995 5.672733 5.126429 5.628820 3.138847 39 H 4.688609 7.287154 3.373033 7.433010 4.278925 40 H 5.059683 8.514523 2.162725 9.987438 6.338856 41 H 5.780945 9.440633 2.145483 9.849329 5.543065 42 H 1.081151 6.947563 5.176584 8.204779 3.150492 43 H 7.616664 1.080634 9.826200 2.948830 8.472836 44 H 3.136598 8.482620 6.227332 8.497700 1.081481 45 H 8.995882 2.730264 11.351265 2.165599 9.418670 46 H 7.392673 4.042542 8.872781 2.147204 7.055352 47 H 10.734132 5.069926 13.203847 3.408767 10.776375 48 H 9.452072 5.901205 11.164655 3.409911 8.803127 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384997 2.789023 0.000000 29 C 2.790136 1.385886 2.427665 0.000000 30 C 2.412591 2.411799 1.403205 1.402063 0.000000 31 C 3.718302 3.718528 2.452917 2.452877 1.428660 32 H 6.809242 6.142214 8.077422 7.521603 8.394354 33 H 5.725194 4.980004 6.830453 6.216970 7.047669 34 H 7.078919 6.528296 8.300493 7.834815 8.640044 35 H 6.244822 4.686319 7.185097 5.874331 7.031249 36 H 7.697621 6.364389 8.757132 7.606017 8.722261 37 H 6.525102 5.542773 7.621799 6.795854 7.744843 38 H 6.946193 5.295384 7.803365 6.371065 7.557410 39 H 8.817841 7.041215 9.706070 8.117694 9.399375 40 H 11.152422 10.251896 12.390933 11.583632 12.594209 41 H 11.227567 9.507698 12.163565 10.588606 11.877777 42 H 9.171402 8.537814 10.289181 9.726804 10.547344 43 H 2.919437 4.323727 4.255887 5.324262 5.300788 44 H 9.604629 8.166420 10.316197 8.986068 10.036310 45 H 1.084896 3.404968 2.130145 3.874933 3.388790 46 H 3.393575 1.084101 3.873056 2.147014 3.397884 47 H 2.146653 3.873751 1.084735 3.410400 2.159753 48 H 3.874995 2.148275 3.410567 1.084867 2.158613 31 32 33 34 35 31 C 0.000000 32 H 9.794653 0.000000 33 H 8.365634 3.252338 0.000000 34 H 10.001508 2.607034 1.778960 0.000000 35 H 8.272942 3.059405 4.264082 4.748335 0.000000 36 H 10.001746 2.496900 4.716330 4.527650 1.776082 37 H 9.053947 2.474393 4.853732 4.877916 1.774160 38 H 8.725207 4.034415 2.600330 3.460526 3.490707 39 H 10.548746 4.317926 4.530454 4.580609 3.545486 40 H 13.952298 4.493449 6.149425 4.650021 6.439913 41 H 13.023273 5.804680 6.602516 6.115567 5.556950 42 H 11.818598 4.916420 3.580641 2.547346 6.845896 43 H 6.635208 5.143665 4.668975 5.399145 5.925753 44 H 11.014275 6.969905 4.765941 5.190057 7.120637 45 H 4.581106 6.842220 5.907197 7.083449 6.716654 46 H 4.596957 5.575562 4.516630 6.037636 3.817122 47 H 2.675996 8.954840 7.706890 9.130866 8.208342 48 H 2.676092 8.050491 6.721976 8.368518 6.084291 36 37 38 39 40 36 H 0.000000 37 H 1.772229 0.000000 38 H 3.989950 4.821119 0.000000 39 H 3.170085 4.711128 2.414130 0.000000 40 H 4.934208 6.135178 6.057764 4.951028 0.000000 41 H 4.521449 6.288594 4.770721 2.498718 4.300515 42 H 6.422044 7.188415 4.508319 5.358007 4.702384 43 H 6.814635 5.590337 6.668703 8.348333 9.354080 44 H 7.267242 8.338741 3.662983 4.663779 7.157547 45 H 8.013772 6.748699 7.459947 9.318714 11.186541 46 H 5.526592 4.917657 4.406187 6.030410 9.501014 47 H 9.745963 8.541570 8.825836 10.760558 13.290490 48 H 7.847204 7.200440 6.470801 8.097172 11.928891 41 42 43 44 45 41 H 0.000000 42 H 6.243472 0.000000 43 H 10.486085 7.612302 0.000000 44 H 5.811610 4.167646 9.292667 0.000000 45 H 11.663198 9.195125 2.254831 10.060784 0.000000 46 H 8.493100 8.006738 4.796160 7.442122 4.298151 47 H 13.212454 11.088678 4.703398 11.230206 2.452032 48 H 10.535604 10.147307 6.346483 8.974719 4.959769 46 47 48 46 H 0.000000 47 H 4.957789 0.000000 48 H 2.479476 4.306445 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738557 0.0624366 0.0595079 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6543382436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000004 -0.000236 0.000147 Rot= 1.000000 -0.000180 -0.000019 0.000024 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2312 1071. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893623 A.U. after 7 cycles NFock= 7 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 -0.000020176 -0.000001325 -0.000023514 2 9 -0.000001831 -0.000001460 -0.000002761 3 9 0.000030046 0.000004364 0.000013142 4 8 0.000034175 0.000008017 0.000001654 5 7 0.000056330 -0.000018069 0.000017242 6 7 0.000020706 0.000008509 -0.000011153 7 7 0.000014368 -0.000010246 -0.000019628 8 7 0.000024779 -0.000010177 0.000018214 9 7 0.000003056 0.000005935 -0.000007766 10 6 -0.000024616 0.000018515 0.000008782 11 6 0.000000497 -0.000027103 -0.000007908 12 6 -0.000008103 0.000022388 0.000017601 13 6 0.000000608 0.000007715 -0.000041278 14 6 0.000003643 -0.000015237 -0.000025859 15 6 -0.000003740 -0.000013279 0.000049844 16 6 -0.000047277 -0.000013089 0.000019833 17 6 0.000000624 -0.000001087 0.000004071 18 6 -0.000045222 -0.000018101 -0.000014425 19 6 0.000059493 0.000001781 0.000043646 20 6 -0.000008777 -0.000002698 0.000013957 21 6 -0.000057489 0.000001976 -0.000014331 22 6 0.000032499 0.000007473 0.000010906 23 6 -0.000041024 0.000008338 -0.000057959 24 6 0.000026333 0.000003845 0.000011087 25 6 -0.000033794 0.000006003 0.000028221 26 6 0.000014815 -0.000002102 0.000008016 27 6 -0.000001026 0.000015014 -0.000049803 28 6 -0.000006224 -0.000011029 0.000027344 29 6 -0.000011432 -0.000003566 0.000011285 30 6 0.000004566 0.000011107 -0.000031452 31 6 -0.000014760 -0.000008086 0.000019988 32 1 0.000006816 0.000006960 -0.000004571 33 1 0.000002027 -0.000009092 -0.000008146 34 1 0.000003052 0.000006042 -0.000003521 35 1 0.000000563 0.000006153 0.000001269 36 1 0.000005119 0.000007265 0.000002124 37 1 -0.000007004 0.000006481 -0.000000321 38 1 -0.000018097 -0.000003701 0.000002104 39 1 0.000005433 0.000003990 0.000005453 40 1 -0.000010689 -0.000003144 -0.000005105 41 1 -0.000005699 0.000004075 -0.000003035 42 1 0.000005496 0.000004930 0.000004933 43 1 0.000005099 -0.000005810 -0.000004396 44 1 0.000005375 -0.000002367 0.000004683 45 1 -0.000004830 -0.000000595 -0.000006043 46 1 0.000004885 0.000000820 0.000005550 47 1 0.000003735 -0.000000905 -0.000001109 48 1 -0.000002327 0.000004572 -0.000006864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059493 RMS 0.000018446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036751 RMS 0.000008775 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.29D-07 DEPred=-1.00D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.87D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00020 0.00221 0.00349 0.00446 0.00718 Eigenvalues --- 0.00746 0.00977 0.01294 0.01450 0.01501 Eigenvalues --- 0.01777 0.01783 0.01865 0.02007 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02160 0.02169 Eigenvalues --- 0.02172 0.02175 0.02187 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02280 Eigenvalues --- 0.02408 0.02464 0.02505 0.02913 0.03849 Eigenvalues --- 0.04016 0.04830 0.04958 0.05355 0.05470 Eigenvalues --- 0.05600 0.05680 0.05708 0.05917 0.06049 Eigenvalues --- 0.06764 0.07906 0.08690 0.09394 0.12910 Eigenvalues --- 0.14962 0.15831 0.15976 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16058 0.16121 0.16163 0.16386 0.17076 Eigenvalues --- 0.17649 0.18920 0.19290 0.22021 0.22186 Eigenvalues --- 0.22632 0.22869 0.23500 0.23958 0.24044 Eigenvalues --- 0.24345 0.24708 0.24886 0.24982 0.25011 Eigenvalues --- 0.25042 0.25408 0.25805 0.26072 0.26528 Eigenvalues --- 0.27399 0.28071 0.28349 0.29267 0.31076 Eigenvalues --- 0.31836 0.32499 0.33158 0.33740 0.34441 Eigenvalues --- 0.34491 0.34500 0.34631 0.34790 0.35132 Eigenvalues --- 0.35399 0.35400 0.35452 0.35480 0.35520 Eigenvalues --- 0.35543 0.35610 0.35853 0.35923 0.36102 Eigenvalues --- 0.36687 0.40706 0.41563 0.41998 0.42336 Eigenvalues --- 0.42697 0.43021 0.44662 0.45319 0.46304 Eigenvalues --- 0.46526 0.46679 0.47380 0.47515 0.47585 Eigenvalues --- 0.48092 0.48433 0.49117 0.52003 0.52539 Eigenvalues --- 0.53280 0.54045 0.56044 0.58683 0.61896 Eigenvalues --- 0.63811 0.75002 1.27163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.55145465D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22930 0.37530 -0.60460 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00354314 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30731 -0.00002 -0.00008 -0.00006 -0.00014 3.30717 R2 3.23541 0.00002 -0.00002 0.00005 0.00002 3.23543 R3 2.55536 -0.00000 -0.00002 -0.00001 -0.00002 2.55534 R4 2.53413 -0.00003 0.00005 -0.00004 0.00002 2.53414 R5 2.65664 0.00001 0.00003 0.00002 0.00004 2.65668 R6 1.84693 -0.00000 0.00001 -0.00000 0.00001 1.84694 R7 2.55377 0.00001 0.00003 0.00001 0.00004 2.55382 R8 2.73982 -0.00003 0.00003 -0.00004 -0.00001 2.73981 R9 2.53614 0.00003 -0.00004 0.00002 -0.00002 2.53612 R10 2.45457 0.00002 -0.00001 0.00002 0.00001 2.45458 R11 2.60319 -0.00002 0.00001 -0.00003 -0.00002 2.60317 R12 2.50140 0.00002 -0.00000 0.00002 0.00001 2.50141 R13 2.50275 -0.00003 0.00002 -0.00002 -0.00001 2.50274 R14 2.55781 -0.00001 -0.00002 -0.00002 -0.00004 2.55777 R15 2.19845 0.00001 -0.00001 0.00000 -0.00001 2.19844 R16 2.95186 0.00002 -0.00006 0.00005 -0.00001 2.95184 R17 2.92382 0.00001 -0.00001 -0.00000 -0.00001 2.92381 R18 2.90094 0.00002 0.00001 0.00001 0.00002 2.90096 R19 2.89350 0.00001 0.00001 0.00001 0.00002 2.89352 R20 2.84565 0.00001 0.00001 0.00002 0.00003 2.84567 R21 2.06770 -0.00001 0.00001 -0.00001 0.00000 2.06770 R22 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R23 2.05951 -0.00001 0.00002 -0.00001 0.00001 2.05952 R24 2.63787 0.00003 0.00002 0.00004 0.00005 2.63793 R25 2.64014 -0.00001 -0.00003 -0.00002 -0.00005 2.64009 R26 2.06163 -0.00000 -0.00000 -0.00001 -0.00001 2.06162 R27 2.06547 -0.00001 0.00001 -0.00001 0.00000 2.06547 R28 2.06572 -0.00001 0.00001 -0.00001 -0.00000 2.06572 R29 2.61800 -0.00003 0.00002 -0.00004 -0.00002 2.61798 R30 2.63004 0.00001 0.00002 0.00002 0.00003 2.63007 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59602 0.00000 0.00002 0.00001 0.00002 2.59604 R33 2.77828 0.00002 0.00001 0.00003 0.00005 2.77833 R34 2.62119 0.00004 -0.00003 0.00005 0.00002 2.62121 R35 2.04739 0.00000 -0.00000 0.00001 0.00000 2.04739 R36 2.61976 -0.00001 -0.00002 -0.00002 -0.00004 2.61973 R37 2.04874 0.00001 -0.00001 0.00001 -0.00000 2.04874 R38 2.04308 -0.00000 0.00001 -0.00000 0.00001 2.04309 R39 2.04210 0.00000 -0.00002 0.00000 -0.00002 2.04209 R40 2.65258 0.00000 0.00002 -0.00001 0.00001 2.65259 R41 2.65156 0.00003 -0.00001 0.00002 0.00001 2.65157 R42 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61727 -0.00001 -0.00002 -0.00001 -0.00003 2.61724 R44 2.05016 -0.00000 0.00001 -0.00000 0.00001 2.05017 R45 2.61894 -0.00002 0.00001 -0.00001 -0.00000 2.61894 R46 2.04865 -0.00001 -0.00000 -0.00001 -0.00001 2.04864 R47 2.65167 0.00002 -0.00001 0.00002 0.00001 2.65168 R48 2.04985 0.00000 0.00000 0.00000 0.00001 2.04986 R49 2.64952 0.00001 -0.00002 0.00000 -0.00002 2.64949 R50 2.05010 0.00001 0.00000 0.00001 0.00001 2.05011 R51 2.69978 -0.00002 0.00002 -0.00002 0.00000 2.69978 A1 1.56309 0.00000 0.00002 0.00001 0.00003 1.56311 A2 1.86998 -0.00002 0.00006 -0.00010 -0.00004 1.86994 A3 2.09778 0.00001 -0.00004 0.00003 -0.00002 2.09776 A4 1.91021 -0.00000 0.00001 0.00000 0.00001 1.91022 A5 2.27484 -0.00001 0.00004 -0.00003 0.00000 2.27484 A6 1.95697 -0.00000 0.00003 -0.00001 0.00002 1.95699 A7 1.79361 -0.00002 0.00001 -0.00002 -0.00001 1.79360 A8 1.79174 0.00000 0.00003 0.00001 0.00005 1.79179 A9 1.87359 -0.00000 -0.00000 -0.00002 -0.00002 1.87357 A10 1.90514 -0.00001 0.00002 -0.00011 -0.00009 1.90505 A11 1.93150 0.00000 -0.00002 0.00001 -0.00002 1.93149 A12 1.91896 0.00000 0.00003 0.00005 0.00008 1.91904 A13 1.90830 -0.00000 0.00004 0.00001 0.00005 1.90834 A14 1.92567 0.00001 -0.00006 0.00006 -0.00000 1.92567 A15 1.94238 0.00000 -0.00002 -0.00001 -0.00003 1.94235 A16 1.97251 -0.00000 0.00007 -0.00002 0.00005 1.97256 A17 1.85464 -0.00000 0.00006 -0.00002 0.00004 1.85468 A18 1.91998 -0.00000 0.00005 -0.00001 0.00004 1.92002 A19 1.89889 0.00000 -0.00007 0.00004 -0.00003 1.89886 A20 1.87165 0.00000 -0.00010 0.00001 -0.00009 1.87156 A21 1.94733 -0.00001 0.00004 -0.00006 -0.00002 1.94731 A22 1.89195 0.00001 -0.00004 0.00005 0.00001 1.89195 A23 1.87706 -0.00000 0.00000 -0.00001 -0.00000 1.87706 A24 1.89612 -0.00001 0.00004 -0.00007 -0.00002 1.89610 A25 1.94499 0.00001 -0.00004 0.00006 0.00001 1.94500 A26 1.90538 0.00000 -0.00001 0.00003 0.00002 1.90541 A27 2.14836 -0.00000 -0.00003 -0.00002 -0.00005 2.14831 A28 2.10586 -0.00000 0.00001 0.00001 0.00002 2.10588 A29 2.02895 0.00000 0.00002 0.00001 0.00003 2.02898 A30 1.92613 -0.00001 0.00000 -0.00003 -0.00002 1.92611 A31 1.93098 -0.00001 -0.00001 -0.00002 -0.00003 1.93095 A32 1.91978 -0.00001 0.00003 -0.00002 0.00002 1.91980 A33 1.89938 0.00001 -0.00002 0.00002 -0.00000 1.89938 A34 1.89619 0.00001 -0.00000 0.00003 0.00003 1.89622 A35 1.89059 0.00000 -0.00000 0.00001 0.00001 1.89060 A36 1.98161 0.00000 -0.00000 0.00001 0.00001 1.98161 A37 2.10803 0.00002 -0.00011 0.00007 -0.00004 2.10800 A38 2.19316 -0.00003 0.00012 -0.00008 0.00004 2.19319 A39 2.08309 0.00000 0.00002 0.00000 0.00002 2.08311 A40 2.04169 0.00000 0.00000 0.00002 0.00002 2.04171 A41 2.15841 -0.00001 -0.00002 -0.00002 -0.00004 2.15837 A42 2.13458 0.00000 -0.00001 0.00000 -0.00001 2.13457 A43 2.05645 -0.00001 -0.00000 -0.00002 -0.00002 2.05643 A44 2.09212 0.00001 0.00001 0.00002 0.00003 2.09215 A45 1.99999 0.00001 -0.00005 0.00003 -0.00002 1.99996 A46 2.07724 0.00001 -0.00003 0.00002 -0.00002 2.07723 A47 2.20595 -0.00002 0.00008 -0.00004 0.00004 2.20599 A48 2.04872 0.00000 -0.00001 0.00002 0.00001 2.04872 A49 2.11031 0.00001 -0.00004 0.00005 0.00000 2.11032 A50 2.12415 -0.00001 0.00005 -0.00006 -0.00001 2.12414 A51 2.06655 -0.00000 -0.00001 -0.00000 -0.00001 2.06653 A52 2.12114 0.00000 -0.00001 0.00001 0.00000 2.12114 A53 2.09550 -0.00000 0.00002 -0.00001 0.00001 2.09551 A54 1.92718 0.00000 -0.00002 -0.00001 -0.00003 1.92715 A55 2.14410 0.00000 0.00005 0.00001 0.00006 2.14416 A56 2.21189 -0.00000 -0.00003 -0.00001 -0.00004 2.21185 A57 1.92310 -0.00001 0.00001 -0.00004 -0.00003 1.92307 A58 2.10574 0.00001 -0.00008 0.00003 -0.00005 2.10570 A59 2.25435 0.00000 0.00007 0.00001 0.00007 2.25442 A60 2.06910 -0.00001 -0.00001 -0.00002 -0.00003 2.06906 A61 2.08493 0.00001 -0.00002 0.00003 0.00001 2.08494 A62 2.12916 -0.00000 0.00003 -0.00000 0.00002 2.12918 A63 2.12564 -0.00002 0.00010 -0.00004 0.00006 2.12570 A64 2.08572 0.00001 -0.00003 0.00001 -0.00002 2.08571 A65 2.07182 0.00001 -0.00007 0.00003 -0.00004 2.07178 A66 2.00200 0.00001 -0.00003 0.00001 -0.00002 2.00198 A67 2.12300 -0.00001 0.00003 -0.00003 -0.00000 2.12300 A68 2.15817 0.00000 -0.00000 0.00002 0.00002 2.15819 A69 2.10993 -0.00000 0.00002 -0.00001 0.00001 2.10995 A70 2.10186 -0.00000 0.00011 -0.00003 0.00008 2.10194 A71 2.07138 0.00001 -0.00013 0.00003 -0.00010 2.07129 A72 2.11072 -0.00001 0.00004 -0.00003 0.00001 2.11073 A73 2.07373 0.00000 -0.00001 -0.00000 -0.00001 2.07373 A74 2.09873 0.00001 -0.00004 0.00003 -0.00001 2.09873 A75 2.09142 -0.00001 0.00004 -0.00001 0.00003 2.09145 A76 2.09859 0.00000 -0.00004 0.00002 -0.00002 2.09857 A77 2.09318 0.00000 -0.00001 -0.00001 -0.00002 2.09316 A78 2.09060 -0.00000 0.00002 0.00001 0.00003 2.09063 A79 2.09977 -0.00000 -0.00003 -0.00000 -0.00004 2.09973 A80 2.09282 0.00000 0.00001 -0.00000 0.00001 2.09282 A81 2.09188 0.00001 -0.00006 0.00001 -0.00005 2.09183 A82 2.09498 -0.00001 0.00004 -0.00001 0.00003 2.09501 A83 2.09632 0.00000 0.00002 0.00000 0.00002 2.09635 A84 3.14131 0.00001 -0.00004 0.00006 0.00003 3.14134 A85 3.14137 -0.00000 0.00003 -0.00002 0.00001 3.14138 D1 0.00676 0.00000 -0.00002 0.00001 -0.00001 0.00675 D2 3.11999 0.00000 0.00004 0.00007 0.00011 3.12010 D3 -0.00390 -0.00000 0.00012 -0.00003 0.00009 -0.00381 D4 3.13572 0.00000 0.00070 0.00003 0.00072 3.13644 D5 -2.80216 -0.00001 0.00048 -0.00062 -0.00014 -2.80230 D6 -0.72282 -0.00001 0.00052 -0.00063 -0.00011 -0.72292 D7 1.39973 -0.00001 0.00045 -0.00062 -0.00018 1.39955 D8 3.11449 -0.00000 -0.00014 -0.00003 -0.00017 3.11432 D9 -0.00142 0.00001 0.00001 0.00013 0.00015 -0.00127 D10 -0.98185 0.00001 -0.00024 0.00040 0.00016 -0.98170 D11 1.10534 -0.00000 -0.00019 0.00031 0.00012 1.10546 D12 -3.11984 0.00000 -0.00021 0.00037 0.00015 -3.11969 D13 2.12797 -0.00000 -0.00044 0.00020 -0.00024 2.12773 D14 -2.06802 -0.00001 -0.00038 0.00011 -0.00027 -2.06829 D15 -0.01002 -0.00001 -0.00041 0.00017 -0.00024 -0.01026 D16 -0.00349 -0.00001 -0.00004 -0.00024 -0.00028 -0.00377 D17 -3.13866 0.00000 0.00003 -0.00001 0.00002 -3.13864 D18 -3.11596 -0.00000 0.00014 -0.00007 0.00008 -3.11588 D19 0.03205 0.00001 0.00022 0.00017 0.00039 0.03243 D20 -0.00758 0.00000 -0.00009 0.00001 -0.00008 -0.00766 D21 -3.11918 -0.00000 -0.00015 -0.00006 -0.00020 -3.11939 D22 0.00456 -0.00000 0.00018 -0.00003 0.00015 0.00470 D23 -3.13503 -0.00000 -0.00019 -0.00001 -0.00020 -3.13523 D24 0.00596 0.00000 0.00001 0.00002 0.00003 0.00599 D25 -3.14020 -0.00000 -0.00002 -0.00008 -0.00010 -3.14030 D26 0.00662 0.00001 0.00004 0.00024 0.00028 0.00690 D27 3.14148 -0.00000 -0.00003 -0.00001 -0.00004 3.14144 D28 -0.00799 -0.00001 -0.00004 -0.00016 -0.00020 -0.00819 D29 3.13828 -0.00000 0.00000 -0.00006 -0.00006 3.13822 D30 -0.92230 -0.00000 0.00030 -0.00036 -0.00006 -0.92236 D31 1.24832 -0.00001 0.00040 -0.00039 0.00001 1.24833 D32 -2.98685 -0.00001 0.00036 -0.00040 -0.00004 -2.98688 D33 -2.99274 0.00001 0.00026 -0.00025 0.00001 -2.99273 D34 -0.82212 0.00000 0.00036 -0.00028 0.00009 -0.82204 D35 1.22589 0.00000 0.00032 -0.00028 0.00004 1.22593 D36 1.17383 -0.00000 0.00029 -0.00036 -0.00007 1.17376 D37 -2.93874 -0.00001 0.00040 -0.00039 0.00001 -2.93873 D38 -0.89072 -0.00001 0.00035 -0.00039 -0.00004 -0.89077 D39 1.15680 0.00001 -0.00014 0.00029 0.00015 1.15694 D40 -0.92792 0.00000 -0.00015 0.00031 0.00016 -0.92776 D41 -3.02785 0.00000 -0.00014 0.00028 0.00014 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-0.00000 0.00003 0.00026 0.00029 -3.11812 D61 1.06163 0.00000 0.00006 0.00027 0.00033 1.06196 D62 -1.02645 0.00000 0.00005 0.00027 0.00032 -1.02612 D63 1.93402 -0.00000 0.00062 -0.00045 0.00017 1.93418 D64 -1.23958 -0.00000 0.00068 -0.00038 0.00030 -1.23928 D65 -2.16637 -0.00000 0.00068 -0.00048 0.00020 -2.16617 D66 0.94322 -0.00000 0.00075 -0.00041 0.00034 0.94355 D67 -0.10398 -0.00000 0.00057 -0.00043 0.00014 -0.10384 D68 3.00560 0.00000 0.00064 -0.00036 0.00028 3.00588 D69 -0.00094 0.00000 -0.00004 -0.00001 -0.00006 -0.00100 D70 -3.14155 -0.00000 -0.00009 0.00001 -0.00008 3.14155 D71 3.13565 0.00000 0.00007 -0.00004 0.00003 3.13569 D72 -0.00495 0.00000 0.00002 -0.00002 0.00000 -0.00495 D73 3.14096 0.00000 0.00008 -0.00001 0.00007 3.14103 D74 0.00773 0.00000 0.00009 -0.00001 0.00008 0.00781 D75 0.00423 -0.00000 -0.00003 0.00001 -0.00002 0.00422 D76 -3.12900 -0.00000 -0.00002 0.00001 -0.00001 -3.12900 D77 -3.13850 -0.00000 -0.00005 0.00003 -0.00002 -3.13852 D78 0.00313 -0.00000 -0.00005 0.00002 -0.00003 0.00310 D79 0.00213 -0.00000 -0.00000 0.00000 0.00000 0.00213 D80 -3.13943 -0.00000 0.00000 -0.00001 -0.00000 -3.13943 D81 -0.00081 -0.00000 0.00002 -0.00000 0.00002 -0.00079 D82 -3.14099 -0.00000 0.00000 -0.00001 -0.00001 -3.14100 D83 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D84 -0.00793 0.00000 -0.00001 -0.00000 -0.00002 -0.00795 D85 0.00061 0.00000 -0.00019 0.00004 -0.00015 0.00046 D86 -3.13879 -0.00000 -0.00084 -0.00002 -0.00086 -3.13965 D87 3.14003 0.00000 0.00021 0.00002 0.00023 3.14026 D88 0.00063 -0.00000 -0.00043 -0.00005 -0.00048 0.00015 D89 -3.07598 -0.00000 -0.00621 -0.00010 -0.00631 -3.08229 D90 0.06617 -0.00000 -0.00616 -0.00011 -0.00627 0.05990 D91 0.06788 -0.00000 -0.00663 -0.00007 -0.00670 0.06118 D92 -3.07316 -0.00000 -0.00658 -0.00008 -0.00666 -3.07982 D93 -3.14146 -0.00000 0.00002 -0.00000 0.00002 -3.14144 D94 0.00165 0.00000 -0.00001 0.00001 0.00000 0.00166 D95 0.00010 -0.00000 0.00002 0.00001 0.00003 0.00013 D96 -3.13997 0.00000 -0.00001 0.00002 0.00001 -3.13996 D97 3.14085 0.00000 -0.00003 0.00000 -0.00003 3.14081 D98 -0.00228 0.00000 -0.00000 -0.00001 -0.00001 -0.00229 D99 -0.00214 0.00000 -0.00001 0.00000 -0.00001 -0.00214 D100 3.13792 0.00000 0.00002 -0.00000 0.00001 3.13793 D101 -3.13824 -0.00000 -0.00032 -0.00001 -0.00033 -3.13857 D102 0.00828 -0.00000 -0.00078 -0.00003 -0.00081 0.00747 D103 0.00281 -0.00000 -0.00037 -0.00000 -0.00038 0.00243 D104 -3.13386 -0.00000 -0.00084 -0.00002 -0.00086 -3.13471 D105 3.13887 0.00000 0.00025 0.00002 0.00027 3.13913 D106 -0.00103 0.00000 0.00019 0.00000 0.00019 -0.00084 D107 -0.00219 0.00000 0.00030 0.00001 0.00031 -0.00188 D108 3.14110 -0.00000 0.00024 -0.00000 0.00023 3.14133 D109 -0.00150 -0.00000 0.00019 -0.00000 0.00019 -0.00131 D110 -3.14075 -0.00000 -0.00005 -0.00001 -0.00005 -3.14080 D111 3.13524 0.00000 0.00065 0.00001 0.00066 3.13591 D112 -0.00400 0.00000 0.00041 0.00001 0.00042 -0.00358 D113 0.00028 -0.00000 -0.00005 -0.00001 -0.00006 0.00022 D114 -3.14034 -0.00000 -0.00012 -0.00001 -0.00013 -3.14047 D115 3.14015 0.00000 0.00001 0.00001 0.00002 3.14017 D116 -0.00047 0.00000 -0.00005 0.00000 -0.00005 -0.00052 D117 -0.00046 0.00000 0.00007 0.00001 0.00007 -0.00039 D118 -3.14126 -0.00000 -0.00006 0.00000 -0.00006 -3.14132 D119 3.13879 0.00000 0.00030 0.00001 0.00031 3.13911 D120 -0.00201 0.00000 0.00018 0.00001 0.00018 -0.00183 D121 0.00106 -0.00000 -0.00014 0.00000 -0.00014 0.00093 D122 -3.14132 0.00000 -0.00001 0.00000 -0.00001 -3.14133 D123 -3.14150 0.00000 -0.00007 0.00000 -0.00007 -3.14156 D124 -0.00070 0.00000 0.00006 0.00001 0.00006 -0.00063 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.023555 0.000006 NO RMS Displacement 0.003543 0.000004 NO Predicted change in Energy=-6.914004D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751182 -1.719749 2.567082 2 9 0 -3.568974 -1.132255 1.737445 3 9 0 -7.011972 -1.112518 -1.430803 4 8 0 -0.872522 0.278535 -1.262986 5 7 0 -2.123679 2.042199 0.718123 6 7 0 1.548332 -1.020013 0.234595 7 7 0 -1.814728 2.738226 -0.398317 8 7 0 -3.472807 3.767009 0.730470 9 7 0 8.650662 0.954097 -1.666689 10 6 0 -1.560159 -0.214200 -0.140136 11 6 0 -0.888185 -1.565962 0.261338 12 6 0 -1.434009 0.802881 1.018960 13 6 0 -3.037890 -0.460761 -0.474972 14 6 0 -0.807797 -2.522668 -0.931463 15 6 0 0.477027 -1.386693 0.870999 16 6 0 -3.968991 -0.903381 0.466176 17 6 0 -3.519412 -0.251964 -1.769717 18 6 0 2.650843 -0.972163 1.059088 19 6 0 -5.304872 -1.129644 0.177216 20 6 0 -4.851680 -0.465302 -2.111165 21 6 0 -3.113138 2.667293 1.374893 22 6 0 2.403860 -1.320958 2.364681 23 6 0 -5.723455 -0.901086 -1.125302 24 6 0 3.946262 -0.565934 0.494783 25 6 0 -2.654145 3.760449 -0.347376 26 6 0 5.120278 -0.564300 1.264218 27 6 0 4.020241 -0.166833 -0.848378 28 6 0 6.330238 -0.174572 0.714415 29 6 0 5.225249 0.224647 -1.409965 30 6 0 6.390175 0.223620 -0.629776 31 6 0 7.636049 0.626162 -1.201468 32 1 0 -1.529564 -2.011281 1.027861 33 1 0 -0.375373 1.026058 1.174193 34 1 0 -1.855804 0.408070 1.943072 35 1 0 -0.153849 -2.113385 -1.702853 36 1 0 -1.799419 -2.687367 -1.360659 37 1 0 -0.407748 -3.487898 -0.610176 38 1 0 -1.067385 1.234355 -1.323506 39 1 0 -2.815276 0.080488 -2.523997 40 1 0 -5.989953 -1.471655 0.943712 41 1 0 -5.211878 -0.299794 -3.120240 42 1 0 -3.527488 2.296421 2.302073 43 1 0 3.087150 -1.363351 3.200784 44 1 0 -2.666587 4.523058 -1.114109 45 1 0 5.096410 -0.873678 2.303798 46 1 0 3.114667 -0.167642 -1.444362 47 1 0 7.231176 -0.178049 1.318532 48 1 0 5.270533 0.532302 -2.449313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438152 0.000000 3 F 8.753192 4.678934 0.000000 4 O 4.615081 4.273612 6.297304 0.000000 5 N 5.082886 3.633875 6.202058 2.932694 0.000000 6 N 2.562338 5.334602 8.721291 3.128819 4.805685 7 N 5.937258 4.755994 6.550237 2.772270 1.351423 8 N 7.163780 5.002603 6.403638 4.785896 2.189810 9 N 9.352863 12.855368 15.800148 9.555648 11.088631 10 C 3.864972 2.898874 5.674069 1.405853 2.479011 11 C 2.833307 3.090893 6.369436 2.392901 3.841083 12 C 3.679049 2.969688 6.386217 2.407796 1.449847 13 C 5.019583 2.372286 4.139049 2.419988 2.919600 14 C 3.913427 4.084166 6.381979 2.821495 5.028984 15 C 1.750081 4.145550 7.839552 3.024592 4.306314 16 C 5.230707 1.352228 3.591936 3.738322 3.484981 17 C 6.261005 3.616290 3.612948 2.746676 3.660683 18 C 2.538039 6.258748 9.979442 4.401179 5.656739 19 C 6.537237 2.334023 2.345253 4.868560 4.524727 20 C 7.406193 4.111199 2.355556 4.135988 4.662018 21 C 5.966609 3.843930 6.112267 4.205345 1.342057 22 C 1.712117 6.008642 10.154164 5.143250 5.875422 23 C 7.498322 3.590340 1.341012 4.994197 5.001952 24 C 3.979226 7.638304 11.139548 5.198419 6.610327 25 C 7.079752 5.396475 6.626484 4.016995 2.090231 26 C 4.703351 8.720643 12.440064 6.558261 7.717965 27 C 4.976310 8.075562 11.087979 4.930455 6.714277 28 C 6.078307 9.997907 13.546080 7.482993 8.739726 29 C 6.294033 9.438523 12.310078 6.099780 7.863777 30 C 6.767187 10.326024 13.492385 7.290455 8.809641 31 C 8.191866 11.716731 14.752632 8.515892 10.047004 32 H 2.766947 2.331392 6.075327 3.304987 4.108480 33 H 3.278525 3.895466 7.443384 2.597266 2.072949 34 H 3.422481 2.312971 6.346755 3.355955 2.059766 35 H 4.382508 4.945841 6.936108 2.535992 5.197137 36 H 4.782154 3.892036 5.445712 3.108899 5.176415 37 H 3.816338 4.588433 7.066232 3.850739 5.940603 38 H 5.212542 4.607408 6.391983 0.977357 2.436518 39 H 6.471442 4.494295 4.497844 2.324578 3.852007 40 H 6.938284 2.570281 2.609947 5.841300 5.229353 41 H 8.361817 5.195116 2.599050 4.755404 5.454808 42 H 5.874256 3.475104 6.139777 4.881635 2.131714 43 H 2.446496 6.818999 11.113360 6.188702 6.701799 44 H 8.012799 6.397517 7.123369 4.610511 3.131531 45 H 4.434655 8.687721 12.673485 7.048241 7.946471 46 H 4.907828 7.464947 10.170634 4.016174 6.082764 47 H 6.776875 10.850310 14.536139 8.517196 9.633447 48 H 7.117617 9.921520 12.433934 6.261700 8.184547 6 7 8 9 10 6 N 0.000000 7 N 5.082825 0.000000 8 N 6.955092 2.254280 0.000000 9 N 7.612824 10.691879 12.674279 0.000000 10 C 3.233029 2.974606 4.501800 10.390195 0.000000 11 C 2.497077 4.451927 5.944824 10.052741 1.562047 12 C 3.582252 2.428823 3.609152 10.437249 1.547214 13 C 4.674364 3.425714 4.417724 11.834030 1.535121 14 C 3.028037 5.382857 7.030244 10.104004 2.553678 15 C 1.298907 4.886539 6.494735 8.872851 2.558762 16 C 5.523413 4.318507 4.704105 12.932710 2.577801 17 C 5.503561 3.705121 4.733419 12.230123 2.548652 18 C 1.377538 5.986012 7.750279 6.865724 4.443556 19 C 6.854321 5.241447 5.257354 14.230211 3.868026 20 C 6.838892 4.734924 5.280969 13.584016 3.844751 21 C 6.051926 2.198903 1.324394 12.270830 3.606945 22 C 2.315116 6.473609 7.943127 7.774983 4.817932 23 C 7.398807 5.389920 5.504581 14.503449 4.333058 24 C 2.454374 6.701052 8.594912 5.395724 5.554053 25 C 6.391581 1.323690 1.353514 11.722408 4.127661 26 C 3.745210 7.859072 9.637751 4.833152 6.835424 27 C 2.830385 6.533666 8.608928 4.833934 5.625364 28 C 4.879716 8.721413 10.565794 3.511114 7.936637 29 C 4.215859 7.543393 9.632547 3.511618 6.917139 30 C 5.073184 8.584710 10.568078 2.592024 7.977421 31 C 6.467803 9.717153 11.704870 1.163362 9.295315 32 H 3.329464 4.967204 6.103546 10.940341 2.143515 33 H 2.961400 2.734236 4.159784 9.462827 2.160884 34 H 4.067734 3.303547 3.920151 11.122695 2.194170 35 H 2.801176 5.291357 7.177435 9.323635 2.833143 36 H 4.065998 5.510299 6.987991 11.070597 2.768299 37 H 3.260421 6.386634 7.989092 10.144080 3.502298 38 H 3.788381 1.917322 4.052062 9.728143 1.934297 39 H 5.278447 3.547278 4.961284 11.531084 2.710157 40 H 7.585023 6.079198 5.815935 15.068049 4.730644 41 H 7.581165 5.308395 5.864403 13.994823 4.714170 42 H 6.406025 3.228134 2.153034 12.878675 4.017211 43 H 3.359184 7.335180 8.686546 7.746969 5.837789 44 H 7.092966 2.103247 2.150365 11.879518 4.961292 45 H 4.109973 8.252946 9.871313 5.633670 7.121632 46 H 2.449252 5.816977 7.975349 5.652873 4.853573 47 H 5.846241 9.658189 11.422983 3.494029 8.911599 48 H 4.844359 7.698935 9.849890 3.495095 7.248994 11 12 13 14 15 11 C 0.000000 12 C 2.546238 0.000000 13 C 2.526826 2.530032 0.000000 14 C 1.531184 3.905837 3.071345 0.000000 15 C 1.505865 2.910014 3.876033 2.487987 0.000000 16 C 3.157901 3.105324 1.395930 3.816888 4.490495 17 C 3.574231 3.638450 1.397077 3.634779 4.922653 18 C 3.676102 4.454033 5.914099 4.281186 2.220966 19 C 4.438983 4.407581 2.451930 4.836669 5.829045 20 C 4.748633 4.804835 2.442740 4.688010 6.175547 21 C 4.910281 2.534205 3.634884 6.129401 5.438565 22 C 3.914286 4.588125 6.198081 4.756407 2.438871 23 C 5.073920 5.089274 2.798048 5.179845 6.531999 24 C 4.942310 5.576354 7.051940 5.335172 3.584797 25 C 5.644448 3.478910 4.240537 6.574778 6.146686 26 C 6.173389 6.699852 8.342135 6.618028 4.731885 27 C 5.223187 5.846036 7.074111 5.372784 4.122946 28 C 7.365248 7.831455 9.447665 7.692465 5.979451 29 C 6.585865 7.111943 8.344068 6.646378 5.508614 30 C 7.547928 8.016964 9.454139 7.709987 6.309576 31 C 8.922320 9.339565 10.753706 9.015907 7.719994 32 H 1.094181 2.815798 2.633945 2.149747 2.107397 33 H 2.795505 1.092985 3.466897 4.149004 2.576796 34 H 2.767908 1.089849 2.828274 4.236802 3.132509 35 H 2.167250 4.189473 3.543523 1.090964 2.747872 36 H 2.172273 4.240040 2.697411 1.093000 3.443001 37 H 2.164301 4.702986 4.012416 1.093131 2.718781 38 H 3.222673 2.409923 2.734286 3.786331 3.751128 39 H 3.765975 3.870697 2.130965 3.652746 4.951553 40 H 5.148064 5.092721 3.427717 5.610317 6.467947 41 H 5.633167 5.711494 3.427766 5.397021 7.033845 42 H 5.103775 2.873969 3.943823 6.409063 5.625784 43 H 4.948200 5.467521 7.200136 5.795696 3.498740 44 H 6.490819 4.461944 5.038335 7.289081 6.981985 45 H 6.361312 6.863529 8.605749 6.931504 4.863620 46 H 4.570289 5.263110 6.235351 4.603796 3.715391 47 H 8.304697 8.725674 10.428341 8.670917 6.876019 48 H 7.048415 7.553344 8.597330 6.970136 6.138788 16 17 18 19 20 16 C 0.000000 17 C 2.371853 0.000000 18 C 6.646690 6.825897 0.000000 19 C 1.385377 2.783656 8.005992 0.000000 20 C 2.759301 1.391775 8.160592 2.425577 0.000000 21 C 3.782587 4.309952 6.824137 4.544761 4.998827 22 C 6.662726 7.302132 1.373765 8.015370 8.567858 23 C 2.368744 2.386302 8.654795 1.387085 1.386299 24 C 7.922494 7.807869 1.470228 9.273731 9.176321 25 C 4.913451 4.344100 7.246975 5.587000 5.079083 26 C 9.130535 9.162235 2.511282 10.496902 10.528198 27 C 8.130092 7.596215 2.482385 9.430620 8.966309 28 C 10.327968 10.158371 3.780595 11.686596 11.537058 29 C 9.451265 8.765025 3.762465 10.734835 10.124831 30 C 10.477765 9.986268 4.273729 11.800707 11.359948 31 C 11.823600 11.204389 5.702371 13.132063 12.568302 32 H 2.737469 3.857607 4.307731 3.969110 4.824934 33 H 4.139821 4.492764 3.628239 5.471835 5.749352 34 H 2.892523 4.121655 4.795450 4.168799 5.116140 35 H 4.552374 3.846605 4.098415 5.570946 4.995249 36 H 3.350668 3.009467 5.348077 4.132767 3.849303 37 H 4.529979 4.636621 4.297715 5.492100 5.580106 38 H 4.023953 2.901841 4.936669 5.079071 4.222573 39 H 3.352640 1.084099 6.620048 3.867695 2.148315 40 H 2.152966 3.867030 8.655990 1.083431 3.411845 41 H 3.843367 2.165789 8.929795 3.401547 1.084144 42 H 3.715398 4.803520 7.099326 4.405909 5.371896 43 H 7.581476 8.341925 2.220417 8.923150 9.594181 44 H 5.799983 4.894688 7.949547 6.370331 5.536468 45 H 9.249824 9.550521 2.745870 10.619536 10.891426 46 H 7.373580 6.642587 2.670140 8.628071 7.999744 47 H 11.255948 11.185610 4.655897 12.623812 12.563468 48 H 9.794390 8.850991 4.629802 11.022700 10.176873 21 22 23 24 25 21 C 0.000000 22 C 6.879178 0.000000 23 C 5.079178 8.854915 0.000000 24 C 7.814312 2.538815 9.810220 0.000000 25 C 2.090903 7.665465 5.635223 7.936762 0.000000 26 C 8.845597 3.026958 11.108995 1.403691 9.041147 27 C 7.991264 3.777359 9.775246 1.403152 7.760282 28 C 9.883814 4.410672 12.214905 2.425850 9.865644 29 C 9.124179 4.959544 11.010105 2.426704 8.701484 30 C 10.015148 5.219502 12.175817 2.803701 9.715381 31 C 11.240502 6.624538 13.446733 4.232363 10.790798 32 H 4.951484 4.211348 4.843280 5.688397 6.038942 33 H 3.198326 3.827517 6.132172 4.655380 3.871029 34 H 2.647226 4.616495 5.107596 6.058893 4.137868 35 H 6.409742 4.869769 5.729201 4.902562 6.526157 36 H 6.154793 5.780379 4.317899 6.399686 6.582677 37 H 7.010421 4.631473 5.934112 5.358751 7.593016 38 H 3.676924 5.672909 5.126244 5.628843 3.138755 39 H 4.688456 7.287153 3.373031 7.432986 4.278523 40 H 5.058939 8.514573 2.162727 9.987504 6.337936 41 H 5.780530 9.440688 2.145470 9.849403 5.542233 42 H 1.081154 6.947679 5.176216 8.204652 3.150505 43 H 7.617318 1.080625 9.826264 2.948964 8.473796 44 H 3.136623 8.483156 6.226227 8.498008 1.081484 45 H 8.988772 2.730127 11.350285 2.165661 9.411427 46 H 7.400717 4.042795 8.874240 2.147200 7.064876 47 H 10.728652 5.069877 13.202938 3.408765 10.770635 48 H 9.458788 5.901434 11.165812 3.409915 8.811333 26 27 28 29 30 26 C 0.000000 27 C 2.414772 0.000000 28 C 1.384982 2.788990 0.000000 29 C 2.790110 1.385886 2.427626 0.000000 30 C 2.412607 2.411809 1.403210 1.402051 0.000000 31 C 3.718322 3.718546 2.452942 2.452885 1.428662 32 H 6.809553 6.141873 8.077638 7.521294 8.394331 33 H 5.721846 4.983494 6.827747 6.219895 7.047754 34 H 7.076162 6.530744 8.298214 7.836951 8.640008 35 H 6.246567 4.684252 7.186485 5.872552 7.031169 36 H 7.699324 6.362701 8.758504 7.604486 8.722240 37 H 6.528388 5.540154 7.624509 6.793623 7.745160 38 H 6.943966 5.298398 7.801476 6.373714 7.557648 39 H 8.816992 7.042241 9.705297 8.118613 9.399408 40 H 11.151828 10.252714 12.390404 11.584386 12.594340 41 H 11.227060 9.508473 12.163088 10.589319 11.877878 42 H 9.167592 8.541732 10.285973 9.730461 10.547620 43 H 2.919311 4.324121 4.255919 5.324679 5.301098 44 H 9.600673 8.171864 10.312812 8.991381 10.037165 45 H 1.084901 3.404994 2.130075 3.874914 3.388768 46 H 3.393555 1.084095 3.873017 2.147004 3.397879 47 H 2.146632 3.873722 1.084739 3.410367 2.159751 48 H 3.874975 2.148258 3.410546 1.084872 2.158610 31 32 33 34 35 31 C 0.000000 32 H 9.794615 0.000000 33 H 8.365797 3.252538 0.000000 34 H 10.001549 2.607164 1.778978 0.000000 35 H 8.272788 3.059382 4.264102 4.748385 0.000000 36 H 10.001644 2.496986 4.716239 4.527643 1.776078 37 H 9.054160 2.474274 4.853949 4.877961 1.774175 38 H 8.725512 4.034438 2.600148 3.460475 3.490819 39 H 10.548793 4.317898 4.530324 4.580677 3.545497 40 H 13.952440 4.493701 6.149407 4.650084 6.440205 41 H 13.023376 5.804771 6.602410 6.115671 5.557135 42 H 11.819016 4.916464 3.580750 2.547407 6.845967 43 H 6.635546 5.143487 4.669626 5.399311 5.925562 44 H 11.015341 6.969824 4.766025 5.190073 7.120593 45 H 4.581068 6.842930 5.901307 7.078579 6.719773 46 H 4.596958 5.574923 4.523508 6.042494 3.812601 47 H 2.676019 8.955210 7.702616 9.127255 8.210535 48 H 2.676116 8.049961 6.726800 8.372165 6.081182 36 37 38 39 40 36 H 0.000000 37 H 1.772236 0.000000 38 H 3.989632 4.821166 0.000000 39 H 3.169597 4.710868 2.414065 0.000000 40 H 4.934436 6.135211 6.057594 4.951033 0.000000 41 H 4.521229 6.288409 4.770606 2.498764 4.300508 42 H 6.421836 7.188346 4.508316 5.358037 4.701838 43 H 6.814567 5.590298 6.669141 8.348438 9.354138 44 H 7.266567 8.338568 3.662903 4.663295 7.156534 45 H 8.016868 6.754344 7.456106 9.317340 11.185476 46 H 5.523066 4.911963 4.412456 6.032529 9.502498 47 H 9.748147 8.545653 8.822776 10.759324 13.289551 48 H 7.844466 7.196340 6.475301 8.098766 11.930088 41 42 43 44 45 41 H 0.000000 42 H 6.243315 0.000000 43 H 10.486198 7.612822 0.000000 44 H 5.810591 4.167657 9.293740 0.000000 45 H 11.662347 9.188099 2.254216 10.053406 0.000000 46 H 8.494550 8.014089 4.796650 7.452156 4.298197 47 H 13.211628 11.083285 4.703272 11.224253 2.451912 48 H 10.536767 10.153470 6.346988 8.983694 4.959755 46 47 48 46 H 0.000000 47 H 4.957755 0.000000 48 H 2.479436 4.306434 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738662 0.0624316 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6518232000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000019 -0.000160 0.000035 Rot= 1.000000 -0.000127 -0.000012 0.000018 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2256 2204. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3154 590. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893630 A.U. after 7 cycles NFock= 7 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 -0.000006575 -0.000005160 0.000003115 2 9 0.000002741 -0.000003458 -0.000001100 3 9 0.000035464 0.000004713 0.000012137 4 8 0.000027219 -0.000001535 0.000003963 5 7 0.000048256 -0.000031187 -0.000013052 6 7 0.000012056 0.000003436 -0.000020588 7 7 0.000012706 -0.000009929 -0.000000779 8 7 -0.000018828 -0.000012379 0.000010500 9 7 0.000016764 0.000009596 -0.000012842 10 6 -0.000016719 0.000030488 -0.000012051 11 6 -0.000000717 -0.000032582 -0.000003025 12 6 -0.000011131 0.000013092 0.000028397 13 6 0.000003759 -0.000000142 -0.000003852 14 6 0.000004019 -0.000009304 -0.000018856 15 6 -0.000008827 -0.000000097 0.000023332 16 6 -0.000038961 -0.000005194 -0.000002900 17 6 -0.000008531 -0.000003578 -0.000008104 18 6 -0.000029835 -0.000016081 -0.000005622 19 6 0.000056714 -0.000000212 0.000042551 20 6 0.000007744 0.000003076 0.000009194 21 6 -0.000029946 0.000031316 0.000002067 22 6 0.000020482 0.000006823 0.000000459 23 6 -0.000056607 0.000003163 -0.000046731 24 6 0.000017130 0.000004734 0.000010152 25 6 -0.000008306 0.000003852 0.000035867 26 6 0.000008219 -0.000007657 0.000016230 27 6 0.000002226 0.000013095 -0.000042740 28 6 0.000011462 -0.000006080 0.000023307 29 6 -0.000015039 -0.000000082 -0.000002849 30 6 0.000004081 0.000008733 -0.000023411 31 6 -0.000032137 -0.000012666 0.000026320 32 1 -0.000002019 0.000010212 -0.000006575 33 1 0.000002030 -0.000009856 -0.000005849 34 1 0.000005307 0.000008275 -0.000004773 35 1 0.000002535 0.000004674 -0.000002957 36 1 0.000007524 0.000005472 0.000002702 37 1 -0.000004911 0.000006859 -0.000000607 38 1 -0.000018517 -0.000006020 -0.000000342 39 1 0.000002379 0.000004595 0.000004292 40 1 -0.000010873 -0.000002437 -0.000005491 41 1 -0.000005559 0.000003852 -0.000003515 42 1 0.000008370 0.000000554 0.000000819 43 1 0.000003097 -0.000005493 -0.000002390 44 1 0.000003816 -0.000004021 0.000005922 45 1 -0.000005966 0.000000631 -0.000009951 46 1 0.000004917 0.000001318 0.000004775 47 1 0.000000828 -0.000001110 -0.000001687 48 1 -0.000001841 0.000003702 -0.000003464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056714 RMS 0.000016139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037551 RMS 0.000008553 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= -7.37D-08 DEPred=-6.91D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.32D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00011 0.00200 0.00343 0.00468 0.00648 Eigenvalues --- 0.00771 0.00973 0.01298 0.01408 0.01495 Eigenvalues --- 0.01767 0.01783 0.01836 0.02012 0.02050 Eigenvalues --- 0.02063 0.02124 0.02131 0.02163 0.02168 Eigenvalues --- 0.02172 0.02173 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02281 Eigenvalues --- 0.02406 0.02457 0.02506 0.02897 0.03877 Eigenvalues --- 0.04755 0.04885 0.05142 0.05366 0.05511 Eigenvalues --- 0.05601 0.05683 0.05720 0.05997 0.06162 Eigenvalues --- 0.06736 0.08059 0.08713 0.09393 0.12809 Eigenvalues --- 0.14913 0.15709 0.15988 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16015 Eigenvalues --- 0.16075 0.16121 0.16227 0.16263 0.17108 Eigenvalues --- 0.17754 0.18898 0.20227 0.21991 0.22155 Eigenvalues --- 0.22594 0.22811 0.23455 0.23987 0.24031 Eigenvalues --- 0.24377 0.24763 0.24873 0.24967 0.25010 Eigenvalues --- 0.25047 0.25518 0.25811 0.26119 0.26401 Eigenvalues --- 0.27373 0.28064 0.28766 0.29447 0.30960 Eigenvalues --- 0.31885 0.32845 0.33557 0.33951 0.34441 Eigenvalues --- 0.34483 0.34515 0.34612 0.34810 0.35187 Eigenvalues --- 0.35400 0.35403 0.35477 0.35485 0.35541 Eigenvalues --- 0.35609 0.35642 0.35875 0.35901 0.36073 Eigenvalues --- 0.37136 0.40696 0.41549 0.41920 0.42349 Eigenvalues --- 0.42819 0.43622 0.44768 0.45334 0.46317 Eigenvalues --- 0.46668 0.46756 0.47359 0.47515 0.47579 Eigenvalues --- 0.48026 0.48616 0.49048 0.51672 0.52314 Eigenvalues --- 0.53471 0.53527 0.55841 0.58072 0.61991 Eigenvalues --- 0.63860 0.75856 1.28399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.40502688D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82358 -0.41380 -0.58434 0.17457 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00448995 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30717 0.00000 -0.00016 0.00003 -0.00013 3.30704 R2 3.23543 0.00001 0.00003 0.00001 0.00003 3.23547 R3 2.55534 0.00000 -0.00003 0.00001 -0.00002 2.55532 R4 2.53414 -0.00004 0.00002 -0.00004 -0.00001 2.53413 R5 2.65668 -0.00000 0.00006 -0.00002 0.00004 2.65672 R6 1.84694 -0.00000 0.00002 -0.00001 0.00001 1.84694 R7 2.55382 -0.00001 0.00005 -0.00001 0.00004 2.55386 R8 2.73981 -0.00002 -0.00000 -0.00003 -0.00003 2.73978 R9 2.53612 0.00003 -0.00002 0.00003 0.00001 2.53613 R10 2.45458 0.00001 0.00001 0.00001 0.00002 2.45460 R11 2.60317 -0.00001 -0.00003 0.00000 -0.00002 2.60314 R12 2.50141 0.00002 0.00002 0.00001 0.00002 2.50143 R13 2.50274 -0.00002 -0.00000 -0.00001 -0.00002 2.50273 R14 2.55777 -0.00000 -0.00005 0.00001 -0.00004 2.55773 R15 2.19844 0.00002 -0.00001 0.00001 -0.00000 2.19843 R16 2.95184 0.00001 -0.00002 0.00003 0.00001 2.95185 R17 2.92381 0.00002 -0.00001 0.00005 0.00004 2.92385 R18 2.90096 0.00001 0.00003 0.00000 0.00003 2.90099 R19 2.89352 0.00000 0.00003 0.00000 0.00003 2.89355 R20 2.84567 0.00000 0.00003 -0.00000 0.00003 2.84570 R21 2.06770 -0.00001 0.00000 -0.00001 -0.00000 2.06770 R22 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R23 2.05952 -0.00001 0.00001 -0.00002 -0.00000 2.05951 R24 2.63793 0.00001 0.00006 -0.00000 0.00006 2.63798 R25 2.64009 0.00001 -0.00005 0.00002 -0.00004 2.64006 R26 2.06162 0.00000 -0.00001 0.00000 -0.00001 2.06162 R27 2.06547 -0.00001 0.00000 -0.00001 -0.00001 2.06546 R28 2.06572 -0.00001 -0.00000 -0.00001 -0.00001 2.06571 R29 2.61798 -0.00003 -0.00002 -0.00002 -0.00005 2.61794 R30 2.63007 -0.00000 0.00004 -0.00001 0.00003 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59604 0.00000 0.00003 -0.00001 0.00002 2.59606 R33 2.77833 0.00001 0.00005 0.00001 0.00006 2.77839 R34 2.62121 0.00003 0.00002 0.00003 0.00005 2.62126 R35 2.04739 0.00000 0.00000 0.00000 0.00001 2.04739 R36 2.61973 -0.00000 -0.00005 0.00001 -0.00004 2.61969 R37 2.04874 0.00001 -0.00000 0.00001 0.00000 2.04874 R38 2.04309 -0.00001 0.00001 -0.00001 0.00000 2.04309 R39 2.04209 0.00000 -0.00002 0.00000 -0.00002 2.04207 R40 2.65259 0.00001 0.00002 -0.00000 0.00002 2.65261 R41 2.65157 0.00003 0.00002 0.00002 0.00004 2.65161 R42 2.04371 -0.00000 0.00001 -0.00000 0.00000 2.04371 R43 2.61724 -0.00000 -0.00004 0.00001 -0.00003 2.61721 R44 2.05017 -0.00001 0.00001 -0.00001 -0.00000 2.05017 R45 2.61894 -0.00001 -0.00000 -0.00001 -0.00001 2.61893 R46 2.04864 -0.00001 -0.00001 -0.00001 -0.00002 2.04862 R47 2.65168 0.00002 0.00002 0.00001 0.00003 2.65171 R48 2.04986 0.00000 0.00001 -0.00000 0.00001 2.04987 R49 2.64949 0.00001 -0.00003 0.00001 -0.00001 2.64948 R50 2.05011 0.00000 0.00001 -0.00000 0.00001 2.05012 R51 2.69978 -0.00002 0.00000 -0.00002 -0.00002 2.69977 A1 1.56311 -0.00000 0.00003 -0.00001 0.00003 1.56314 A2 1.86994 -0.00002 -0.00003 -0.00004 -0.00006 1.86988 A3 2.09776 0.00001 -0.00001 0.00003 0.00002 2.09778 A4 1.91022 -0.00000 0.00000 -0.00001 -0.00000 1.91022 A5 2.27484 -0.00001 0.00000 -0.00003 -0.00002 2.27481 A6 1.95699 -0.00001 0.00002 -0.00001 0.00001 1.95699 A7 1.79360 -0.00001 -0.00000 -0.00000 -0.00001 1.79360 A8 1.79179 -0.00001 0.00005 -0.00002 0.00004 1.79182 A9 1.87357 0.00000 -0.00002 -0.00001 -0.00003 1.87354 A10 1.90505 0.00000 -0.00007 0.00003 -0.00004 1.90501 A11 1.93149 -0.00000 -0.00001 0.00002 0.00001 1.93150 A12 1.91904 -0.00001 0.00007 -0.00008 -0.00001 1.91903 A13 1.90834 -0.00000 0.00004 -0.00002 0.00003 1.90837 A14 1.92567 0.00001 -0.00002 0.00006 0.00004 1.92570 A15 1.94235 0.00001 -0.00003 0.00005 0.00002 1.94238 A16 1.97256 -0.00001 0.00006 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-0.00015 -0.00002 -0.00017 -3.14064 D115 3.14017 0.00000 0.00002 0.00001 0.00003 3.14020 D116 -0.00052 0.00000 -0.00006 -0.00000 -0.00006 -0.00058 D117 -0.00039 0.00000 0.00008 0.00002 0.00010 -0.00029 D118 -3.14132 0.00000 -0.00007 0.00002 -0.00005 -3.14137 D119 3.13911 0.00000 0.00037 0.00002 0.00039 3.13950 D120 -0.00183 0.00000 0.00022 0.00002 0.00024 -0.00158 D121 0.00093 -0.00000 -0.00016 -0.00001 -0.00017 0.00076 D122 -3.14133 -0.00000 -0.00001 -0.00001 -0.00002 -3.14134 D123 -3.14156 0.00000 -0.00008 0.00000 -0.00008 3.14155 D124 -0.00063 0.00000 0.00008 -0.00000 0.00007 -0.00056 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.029652 0.000006 NO RMS Displacement 0.004490 0.000004 NO Predicted change in Energy=-6.607345D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751026 -1.721409 2.565628 2 9 0 -3.568593 -1.132909 1.737030 3 9 0 -7.012362 -1.110945 -1.430343 4 8 0 -0.872712 0.279528 -1.263117 5 7 0 -2.123541 2.041760 0.719723 6 7 0 1.548402 -1.019969 0.233778 7 7 0 -1.814987 2.738789 -0.396228 8 7 0 -3.473466 3.765919 0.733450 9 7 0 8.651445 0.952723 -1.666371 10 6 0 -1.560155 -0.213983 -0.140461 11 6 0 -0.888116 -1.566050 0.259889 12 6 0 -1.433645 0.802288 1.019331 13 6 0 -3.037985 -0.460235 -0.475159 14 6 0 -0.807633 -2.521780 -0.933709 15 6 0 0.477055 -1.387219 0.869810 16 6 0 -3.968911 -0.903291 0.466004 17 6 0 -3.519783 -0.250626 -1.769648 18 6 0 2.650782 -0.972448 1.058444 19 6 0 -5.304863 -1.129213 0.177226 20 6 0 -4.852174 -0.463614 -2.110904 21 6 0 -3.113253 2.665896 1.377029 22 6 0 2.403706 -1.322282 2.363753 23 6 0 -5.723740 -0.899849 -1.125084 24 6 0 3.946316 -0.565965 0.494502 25 6 0 -2.654863 3.760606 -0.344423 26 6 0 5.118585 -0.556026 1.266549 27 6 0 4.022192 -0.175081 -0.850988 28 6 0 6.328725 -0.166701 0.716897 29 6 0 5.227400 0.215987 -1.412413 30 6 0 6.390620 0.222948 -0.629724 31 6 0 7.636691 0.625099 -1.201243 32 1 0 -1.529487 -2.012015 1.026040 33 1 0 -0.374953 1.025405 1.174257 34 1 0 -1.855024 0.406789 1.943336 35 1 0 -0.153402 -2.111967 -1.704574 36 1 0 -1.799187 -2.685864 -1.363286 37 1 0 -0.407904 -3.487372 -0.613126 38 1 0 -1.067901 1.235319 -1.323098 39 1 0 -2.815763 0.082195 -2.523876 40 1 0 -5.989847 -1.471583 0.943653 41 1 0 -5.212609 -0.297471 -3.119793 42 1 0 -3.527335 2.294217 2.304006 43 1 0 3.086993 -1.365980 3.199779 44 1 0 -2.667682 4.523796 -1.110574 45 1 0 5.093165 -0.857987 2.308270 46 1 0 3.117947 -0.182053 -1.448927 47 1 0 7.228278 -0.163654 1.323081 48 1 0 5.274144 0.517093 -2.453619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437569 0.000000 3 F 8.752751 4.678919 0.000000 4 O 4.615145 4.273597 6.297355 0.000000 5 N 5.082513 3.633402 6.201847 2.932863 0.000000 6 N 2.562293 5.334431 8.721482 3.129086 4.805568 7 N 5.937203 4.755624 6.550004 2.772605 1.351444 8 N 7.163377 5.001474 6.402311 4.785929 2.189797 9 N 9.352936 12.855439 15.800927 9.556431 11.089624 10 C 3.864817 2.898831 5.674055 1.405876 2.479052 11 C 2.833259 3.091037 6.369489 2.392895 3.841095 12 C 3.678705 2.969525 6.386192 2.407798 1.449831 13 C 5.019318 2.372301 4.139018 2.420028 2.919577 14 C 3.913486 4.084692 6.382457 2.821360 5.029050 15 C 1.750012 4.145360 7.839540 3.024780 4.306218 16 C 5.230253 1.352216 3.591914 3.738364 3.484693 17 C 6.260801 3.616296 3.612947 2.746748 3.660805 18 C 2.538035 6.258343 9.979459 4.401375 5.656354 19 C 6.536739 2.334018 2.345242 4.868584 4.524399 20 C 7.405934 4.111221 2.355550 4.136076 4.662058 21 C 5.966060 3.842897 6.111376 4.205372 1.342061 22 C 1.712135 6.008078 10.153923 5.143432 5.874996 23 C 7.497927 3.590359 1.341004 4.994243 5.001781 24 C 3.979257 7.638007 11.139777 5.198760 6.610152 25 C 7.079616 5.395724 6.625634 4.017208 2.090250 26 C 4.703328 8.719014 12.439495 6.556904 7.713358 27 C 4.976436 8.076836 11.089313 4.933214 6.719489 28 C 6.078293 9.996556 13.545731 7.481996 8.736023 29 C 6.294143 9.439703 12.311492 6.102269 7.868658 30 C 6.767260 10.325976 13.492968 7.291116 8.810222 31 C 8.191935 11.716758 14.753341 8.516642 10.047844 32 H 2.766862 2.331584 6.075167 3.304961 4.108506 33 H 3.278526 3.895429 7.443328 2.597092 2.072953 34 H 3.421692 2.312909 6.346917 3.355961 2.059723 35 H 4.382368 4.946384 6.937044 2.536048 5.197317 36 H 4.782272 3.892869 5.446288 3.108366 5.176346 37 H 3.816572 4.588756 7.066407 3.850723 5.940639 38 H 5.212766 4.607206 6.391641 0.977360 2.436768 39 H 6.471323 4.494280 4.497871 2.324629 3.852272 40 H 6.937766 2.570335 2.609876 5.841344 5.228962 41 H 8.361612 5.195140 2.599056 4.755511 5.454927 42 H 5.873506 3.473954 6.138885 4.881635 2.131742 43 H 2.446471 6.818415 11.113057 6.189055 6.701718 44 H 8.012778 6.396781 7.122416 4.610748 3.131547 45 H 4.434625 8.684926 12.672214 7.045597 7.938064 46 H 4.908012 7.467547 10.172823 4.021559 6.092748 47 H 6.776822 10.848190 14.535286 8.515332 9.627274 48 H 7.117747 9.923610 12.436070 6.265586 8.192707 6 7 8 9 10 6 N 0.000000 7 N 5.083065 0.000000 8 N 6.955110 2.254267 0.000000 9 N 7.612838 10.693432 12.676224 0.000000 10 C 3.233078 2.974764 4.501567 10.390687 0.000000 11 C 2.497100 4.452102 5.944593 10.052757 1.562050 12 C 3.581943 2.428840 3.609114 10.437656 1.547233 13 C 4.674488 3.425742 4.417098 11.834619 1.535137 14 C 3.028096 5.383050 7.030024 10.103619 2.553714 15 C 1.298920 4.886742 6.494616 8.872891 2.558779 16 C 5.523430 4.318284 4.703032 12.933104 2.577799 17 C 5.503826 3.705295 4.732893 12.231006 2.548673 18 C 1.377525 5.986021 7.750107 6.865774 4.443493 19 C 6.854369 5.241138 5.256018 14.230666 3.867999 20 C 6.839184 4.734976 5.280164 13.584967 3.844782 21 C 6.051748 2.198920 1.324386 12.272138 3.606744 22 C 2.315109 6.473574 7.942847 7.775074 4.817842 23 C 7.398985 5.389737 5.503387 14.504170 4.333052 24 C 2.454402 6.701299 8.595084 5.395741 5.554123 25 C 6.391843 1.323702 1.353495 11.724519 4.127632 26 C 3.745406 7.854620 9.632587 4.833161 6.833903 27 C 2.830228 6.539885 8.615497 4.833919 5.627517 28 C 4.879853 8.717854 10.561663 3.511140 7.935472 29 C 4.215752 7.549330 9.639077 3.511603 6.919078 30 C 5.073220 8.585800 10.569346 2.592014 7.977788 31 C 6.467828 9.718537 11.706552 1.163360 9.295767 32 H 3.329450 4.967343 6.103211 10.940298 2.143498 33 H 2.960971 2.734192 4.159989 9.463103 2.160849 34 H 4.067129 3.303541 3.920068 11.122676 2.194201 35 H 2.801037 5.291735 7.177487 9.323042 2.833327 36 H 4.065977 5.510200 6.987489 11.070090 2.768146 37 H 3.260745 6.386861 7.988814 10.143746 3.502308 38 H 3.788829 1.917719 4.052168 9.729510 1.934276 39 H 5.278764 3.547665 4.961105 11.532129 2.710155 40 H 7.585056 6.078813 5.814446 15.068408 4.730648 41 H 7.581538 5.308532 5.863722 13.995979 4.714214 42 H 6.405683 3.228164 2.153011 12.879681 4.017000 43 H 3.359188 7.335516 8.686702 7.747187 5.837832 44 H 7.093376 2.103243 2.150369 11.882092 4.961279 45 H 4.110365 8.244615 9.861427 5.633631 7.118827 46 H 2.448892 5.828664 7.987238 5.652840 4.857750 47 H 5.846440 9.651987 11.415627 3.494070 8.909604 48 H 4.844154 7.708734 9.860677 3.495095 7.252090 11 12 13 14 15 11 C 0.000000 12 C 2.546248 0.000000 13 C 2.526867 2.530093 0.000000 14 C 1.531200 3.905852 3.071596 0.000000 15 C 1.505880 2.909823 3.876047 2.488038 0.000000 16 C 3.158010 3.105276 1.395961 3.817378 4.490418 17 C 3.574218 3.638544 1.397057 3.634926 4.922732 18 C 3.676120 4.453512 5.914083 4.281325 2.220970 19 C 4.439067 4.407513 2.451912 4.837199 5.828964 20 C 4.748661 4.804916 2.442735 4.688299 6.175628 21 C 4.910051 2.534180 3.634414 6.129223 5.438320 22 C 3.914302 4.587650 6.197947 4.756548 2.438866 23 C 5.073976 5.089273 2.798025 5.180289 6.531997 24 C 4.942362 5.575979 7.052083 5.335262 3.584841 25 C 5.644453 3.478914 4.240209 6.574792 6.146818 26 C 6.173651 6.696107 8.341004 6.620074 4.732028 27 C 5.223023 5.849743 7.075921 5.370386 4.122914 28 C 7.365449 7.828461 9.446821 7.694057 5.979556 29 C 6.585727 7.115241 8.345796 6.644257 5.508593 30 C 7.547975 8.017116 9.454587 7.709785 6.309635 31 C 8.922353 9.339879 10.754248 9.015599 7.720044 32 H 1.094179 2.815943 2.633854 2.149779 2.107365 33 H 2.795540 1.092983 3.466906 4.148886 2.576695 34 H 2.767851 1.089847 2.828470 4.236854 3.132014 35 H 2.167244 4.189458 3.544079 1.090962 2.747761 36 H 2.172264 4.240010 2.697557 1.092995 3.443033 37 H 2.164310 4.703003 4.012470 1.093126 2.718988 38 H 3.222707 2.410033 2.734070 3.786180 3.751458 39 H 3.765884 3.870801 2.130928 3.652656 4.951659 40 H 5.148214 5.092661 3.427731 5.610948 6.467874 41 H 5.633186 5.711601 3.427765 5.397252 7.033972 42 H 5.103484 2.873983 3.943378 6.408853 5.625391 43 H 4.948179 5.467350 7.200062 5.795663 3.498712 44 H 6.490859 4.461946 5.038000 7.289115 6.982219 45 H 6.361835 6.856904 8.603563 6.935276 4.863921 46 H 4.569906 5.270504 6.238678 4.598907 3.715276 47 H 8.304996 8.720908 10.426782 8.673508 6.876161 48 H 7.048125 7.558912 8.600057 6.966555 6.138701 16 17 18 19 20 16 C 0.000000 17 C 2.371882 0.000000 18 C 6.646511 6.826053 0.000000 19 C 1.385353 2.783657 8.005837 0.000000 20 C 2.759334 1.391792 8.160762 2.425590 0.000000 21 C 3.781695 4.309634 6.823720 4.543736 4.998335 22 C 6.662376 7.302135 1.373776 8.015000 8.567827 23 C 2.368754 2.386290 8.654807 1.387111 1.386279 24 C 7.922462 7.808229 1.470260 9.273738 9.176711 25 C 4.912784 4.343885 7.247048 5.586139 5.078647 26 C 9.129296 9.161504 2.511327 10.495877 10.527666 27 C 8.131573 7.598093 2.482436 9.431943 8.967999 28 C 10.326994 10.157906 3.780628 11.685806 11.536772 29 C 9.452691 8.766901 3.762508 10.736158 10.126577 30 C 10.478020 9.986981 4.273788 11.801010 11.360708 31 C 11.823945 11.205217 5.702423 13.132464 12.569189 32 H 2.737462 3.857414 4.307714 3.969041 4.824750 33 H 4.139809 4.492748 3.627658 5.471788 5.749345 34 H 2.892635 4.121877 4.794541 4.168913 5.116382 35 H 4.553066 3.847251 4.098319 5.571762 4.996061 36 H 3.351353 3.009313 5.348158 4.133534 3.849423 37 H 4.530205 4.636578 4.298203 5.492338 5.580142 38 H 4.023729 2.901580 4.937062 5.078764 4.222290 39 H 3.352657 1.084100 6.620302 3.867697 2.148353 40 H 2.152972 3.867035 8.655795 1.083434 3.411835 41 H 3.843402 2.165813 8.930072 3.401564 1.084147 42 H 3.714472 4.803222 7.098708 4.404847 5.371430 43 H 7.581121 8.341985 2.220465 8.922732 9.594165 44 H 5.799316 4.894442 7.949805 6.369432 5.535966 45 H 9.247552 9.548884 2.745979 10.617623 10.890106 46 H 7.376360 6.645827 2.670182 8.630482 8.002519 47 H 11.254274 11.184514 4.655926 12.622398 12.562625 48 H 9.796721 8.853833 4.629832 11.024839 10.179468 21 22 23 24 25 21 C 0.000000 22 C 6.878665 0.000000 23 C 5.078361 8.854706 0.000000 24 C 7.814173 2.538850 9.810429 0.000000 25 C 2.090911 7.665448 5.634472 7.937164 0.000000 26 C 8.840597 3.026809 11.108291 1.403699 9.036318 27 C 7.996861 3.777582 9.776687 1.403172 7.767194 28 C 9.879795 4.410587 12.214431 2.425850 9.861795 29 C 9.129597 4.959732 11.011590 2.426716 8.708329 30 C 10.015920 5.219590 12.176361 2.803728 9.716851 31 C 11.241603 6.624622 13.447393 4.232382 10.792666 32 H 4.951198 4.211320 4.843140 5.688410 6.038857 33 H 3.198533 3.827203 6.132136 4.654878 3.871137 34 H 2.647151 4.615542 5.107785 6.058128 4.137834 35 H 6.409756 4.869670 5.730070 4.902422 6.526441 36 H 6.154465 5.780526 4.318415 6.399699 6.582343 37 H 7.010160 4.631908 5.934263 5.359168 7.593036 38 H 3.677051 5.673292 5.125914 5.629445 3.139001 39 H 4.688398 7.287271 3.373034 7.433466 4.278623 40 H 5.057800 8.514148 2.162722 9.987453 6.336960 41 H 5.780160 9.440750 2.145455 9.849930 5.541906 42 H 1.081155 6.946933 5.175414 8.204291 3.150505 43 H 7.617184 1.080616 9.826024 2.949065 8.474206 44 H 3.136638 8.483311 6.225402 8.498641 1.081485 45 H 8.979436 2.729806 11.348794 2.165710 9.402134 46 H 7.411120 4.043116 8.876684 2.147207 7.077416 47 H 10.721779 5.069705 13.201904 3.408765 10.763683 48 H 9.467822 5.901676 11.168088 3.409921 8.822598 26 27 28 29 30 26 C 0.000000 27 C 2.414779 0.000000 28 C 1.384966 2.788984 0.000000 29 C 2.790104 1.385879 2.427618 0.000000 30 C 2.412617 2.411812 1.403226 1.402046 0.000000 31 C 3.718321 3.718544 2.452954 2.452886 1.428654 32 H 6.809891 6.141555 8.077887 7.521009 8.394326 33 H 5.717377 4.987752 6.824192 6.223534 7.047784 34 H 7.072219 6.533643 8.294987 7.839528 8.639739 35 H 6.248389 4.681423 7.187876 5.870074 7.030744 36 H 7.701156 6.360419 8.759926 7.602373 8.721940 37 H 6.532078 5.536569 7.627450 6.790463 7.745107 38 H 6.941743 5.302938 7.799828 6.377917 7.558782 39 H 8.816378 7.044314 9.704958 8.120697 9.400272 40 H 11.150774 10.253905 12.389566 11.585576 12.594559 41 H 11.226772 9.510205 12.163046 10.591156 11.878813 42 H 9.162539 8.546740 10.281875 9.735306 10.548116 43 H 2.919035 4.324529 4.255796 5.325061 5.301295 44 H 9.595898 8.179318 10.309014 8.998925 10.038992 45 H 1.084901 3.405034 2.130013 3.874909 3.388749 46 H 3.393555 1.084084 3.873000 2.146989 3.397869 47 H 2.146616 3.873719 1.084742 3.410362 2.159764 48 H 3.874975 2.148236 3.410555 1.084878 2.158618 31 32 33 34 35 31 C 0.000000 32 H 9.794590 0.000000 33 H 8.365984 3.252820 0.000000 34 H 10.001435 2.607301 1.778983 0.000000 35 H 8.272268 3.059388 4.263784 4.748357 0.000000 36 H 10.001226 2.497136 4.716045 4.527844 1.776075 37 H 9.053939 2.474165 4.853965 4.877924 1.774195 38 H 8.726805 4.034439 2.600196 3.460580 3.490868 39 H 10.549782 4.317653 4.530274 4.580869 3.545950 40 H 13.952749 4.493736 6.149403 4.650205 6.441062 41 H 13.024457 5.804566 6.602407 6.115933 5.557951 42 H 11.819822 4.916119 3.581023 2.547369 6.845918 43 H 6.635747 5.143384 4.669747 5.398601 5.925313 44 H 11.017630 6.969752 4.766109 5.190041 7.120940 45 H 4.581021 6.843641 5.893511 7.071787 6.723232 46 H 4.596944 5.574304 4.532041 6.048522 3.806790 47 H 2.676032 8.955620 7.697086 9.122308 8.212906 48 H 2.676142 8.049461 6.732917 8.376779 6.077112 36 37 38 39 40 36 H 0.000000 37 H 1.772236 0.000000 38 H 3.988994 4.821148 0.000000 39 H 3.168997 4.710685 2.413832 0.000000 40 H 4.935390 6.135556 6.057313 4.951039 0.000000 41 H 4.521193 6.288405 4.770343 2.498827 4.300492 42 H 6.421583 7.187995 4.508433 5.357968 4.700614 43 H 6.814574 5.590426 6.669806 8.348650 9.353624 44 H 7.266178 8.338637 3.663134 4.663387 7.155501 45 H 8.020348 6.760916 7.451678 9.315832 11.183552 46 H 5.518569 4.904622 4.421096 6.036079 9.504695 47 H 9.750551 8.550280 8.819636 10.758359 13.288096 48 H 7.840904 7.190885 6.481933 8.101893 11.932049 41 42 43 44 45 41 H 0.000000 42 H 6.242963 0.000000 43 H 10.486282 7.612410 0.000000 44 H 5.810183 4.167659 9.294347 0.000000 45 H 11.661348 9.178749 2.253346 10.044045 0.000000 46 H 8.497251 8.023477 4.797198 7.465454 4.298245 47 H 13.211083 11.076396 4.702959 11.217170 2.451816 48 H 10.539417 10.161653 6.347480 8.996113 4.959757 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479395 4.306451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739123 0.0624218 0.0595120 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6457140290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000005 -0.000168 0.000109 Rot= 1.000000 -0.000140 -0.000016 0.000027 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2098 129. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3104 1661. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893638 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008181 -0.000009514 0.000025798 2 9 0.000004421 -0.000006732 0.000001926 3 9 0.000030565 0.000004114 0.000007710 4 8 0.000006110 0.000011145 0.000012619 5 7 0.000043886 -0.000022649 -0.000033052 6 7 0.000000315 -0.000003867 -0.000024665 7 7 0.000009418 -0.000021164 0.000005351 8 7 -0.000027958 0.000010154 0.000027228 9 7 0.000023037 0.000010199 -0.000013877 10 6 -0.000014769 0.000034244 -0.000022210 11 6 0.000002936 -0.000031729 0.000001063 12 6 -0.000007080 0.000008958 0.000030220 13 6 0.000010111 -0.000003714 0.000027329 14 6 0.000002231 0.000004520 -0.000006246 15 6 -0.000007367 0.000005704 -0.000005826 16 6 -0.000021090 0.000004338 -0.000022988 17 6 -0.000012473 -0.000004743 -0.000013888 18 6 -0.000005947 -0.000006955 0.000001595 19 6 0.000036742 -0.000002300 0.000027840 20 6 0.000020133 0.000008407 0.000001802 21 6 -0.000026145 0.000028820 -0.000003188 22 6 0.000001879 0.000002827 -0.000009630 23 6 -0.000054048 -0.000002198 -0.000021810 24 6 0.000002656 0.000004343 0.000002916 25 6 0.000003087 -0.000017426 0.000025215 26 6 0.000000398 -0.000009800 0.000017491 27 6 0.000003359 0.000005386 -0.000018927 28 6 0.000024374 0.000000579 0.000009465 29 6 -0.000011813 0.000003704 -0.000013940 30 6 0.000001515 0.000003703 -0.000008440 31 6 -0.000036787 -0.000011442 0.000024752 32 1 -0.000006075 0.000007757 -0.000007752 33 1 -0.000000029 -0.000007068 -0.000004213 34 1 0.000006552 0.000005336 -0.000003884 35 1 0.000002582 0.000001907 -0.000005373 36 1 0.000004823 0.000003818 0.000001103 37 1 -0.000001978 0.000005313 -0.000000975 38 1 -0.000008071 -0.000012031 0.000001740 39 1 -0.000001567 0.000004122 0.000000328 40 1 -0.000007427 -0.000001414 -0.000004615 41 1 -0.000003669 0.000003611 -0.000002130 42 1 0.000007417 -0.000005072 -0.000002247 43 1 -0.000000095 -0.000004280 -0.000001522 44 1 0.000001865 -0.000002964 0.000008288 45 1 -0.000005229 0.000000475 -0.000010852 46 1 0.000003298 0.000001991 0.000002373 47 1 -0.000001848 -0.000001251 -0.000003133 48 1 -0.000000427 0.000002840 0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054048 RMS 0.000014342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032274 RMS 0.000008002 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= -7.96D-08 DEPred=-6.61D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.61D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00173 0.00344 0.00466 0.00548 Eigenvalues --- 0.00771 0.00975 0.01301 0.01400 0.01492 Eigenvalues --- 0.01759 0.01791 0.01836 0.02031 0.02051 Eigenvalues --- 0.02063 0.02124 0.02131 0.02161 0.02169 Eigenvalues --- 0.02172 0.02176 0.02188 0.02203 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02270 0.02280 Eigenvalues --- 0.02406 0.02471 0.02507 0.02880 0.03868 Eigenvalues --- 0.04755 0.04958 0.05305 0.05423 0.05543 Eigenvalues --- 0.05606 0.05685 0.05714 0.05963 0.06171 Eigenvalues --- 0.06721 0.08101 0.08727 0.09368 0.12662 Eigenvalues --- 0.14800 0.15675 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16066 0.16116 0.16200 0.16487 0.17128 Eigenvalues --- 0.17800 0.18703 0.20151 0.21979 0.22227 Eigenvalues --- 0.22603 0.22798 0.23443 0.24013 0.24185 Eigenvalues --- 0.24429 0.24726 0.24810 0.24960 0.25007 Eigenvalues --- 0.25058 0.25416 0.25830 0.26058 0.26292 Eigenvalues --- 0.27208 0.27946 0.28792 0.29414 0.31450 Eigenvalues --- 0.31824 0.33337 0.33614 0.34231 0.34445 Eigenvalues --- 0.34471 0.34533 0.34627 0.34821 0.35209 Eigenvalues --- 0.35399 0.35402 0.35476 0.35487 0.35536 Eigenvalues --- 0.35609 0.35671 0.35888 0.35929 0.36201 Eigenvalues --- 0.37367 0.40734 0.41509 0.41889 0.42376 Eigenvalues --- 0.42858 0.43756 0.45157 0.45867 0.46287 Eigenvalues --- 0.46658 0.47281 0.47339 0.47512 0.47595 Eigenvalues --- 0.48137 0.48804 0.49277 0.50753 0.52356 Eigenvalues --- 0.53204 0.54864 0.56005 0.58156 0.62055 Eigenvalues --- 0.63870 0.73524 1.28921 Eigenvalue 1 is 9.83D-05 Eigenvector: D91 D92 D89 D90 D86 1 0.50865 0.50771 0.47558 0.47465 0.06423 D104 D102 D4 D111 D15 1 0.06394 0.06302 -0.05256 -0.04986 -0.03325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.58645466D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40204 0.45059 -0.65471 -0.63507 0.43715 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00444861 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00002 -0.00017 0.00010 -0.00006 3.30698 R2 3.23547 -0.00000 0.00005 -0.00003 0.00002 3.23549 R3 2.55532 0.00000 -0.00003 0.00002 -0.00001 2.55531 R4 2.53413 -0.00003 -0.00001 -0.00003 -0.00004 2.53409 R5 2.65672 -0.00001 0.00006 -0.00004 0.00002 2.65674 R6 1.84694 -0.00001 0.00001 -0.00001 -0.00000 1.84694 R7 2.55386 -0.00003 0.00005 -0.00004 0.00001 2.55387 R8 2.73978 -0.00003 -0.00003 -0.00002 -0.00005 2.73973 R9 2.53613 0.00003 0.00000 0.00002 0.00003 2.53616 R10 2.45460 0.00001 0.00003 -0.00001 0.00002 2.45462 R11 2.60314 0.00000 -0.00004 0.00003 -0.00001 2.60313 R12 2.50143 0.00001 0.00002 -0.00001 0.00002 2.50145 R13 2.50273 -0.00002 -0.00002 -0.00001 -0.00003 2.50270 R14 2.55773 0.00001 -0.00005 0.00003 -0.00002 2.55772 R15 2.19843 0.00003 -0.00001 0.00001 0.00000 2.19844 R16 2.95185 0.00001 0.00001 0.00003 0.00004 2.95189 R17 2.92385 0.00000 0.00001 0.00001 0.00002 2.92386 R18 2.90099 -0.00000 0.00003 -0.00002 0.00001 2.90100 R19 2.89355 -0.00001 0.00003 -0.00002 0.00001 2.89356 R20 2.84570 -0.00000 0.00004 -0.00002 0.00002 2.84572 R21 2.06770 -0.00000 -0.00000 -0.00000 -0.00001 2.06769 R22 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05951 -0.00001 0.00000 -0.00001 -0.00001 2.05950 R24 2.63798 -0.00001 0.00007 -0.00004 0.00003 2.63802 R25 2.64006 0.00001 -0.00005 0.00004 -0.00002 2.64004 R26 2.06162 0.00000 -0.00001 0.00001 -0.00000 2.06162 R27 2.06546 -0.00001 -0.00001 -0.00001 -0.00001 2.06545 R28 2.06571 -0.00000 -0.00001 -0.00000 -0.00001 2.06570 R29 2.61794 -0.00002 -0.00005 0.00000 -0.00005 2.61789 R30 2.63011 -0.00001 0.00004 -0.00002 0.00002 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59606 -0.00000 0.00003 -0.00002 0.00001 2.59607 R33 2.77839 0.00000 0.00007 -0.00002 0.00005 2.77844 R34 2.62126 0.00002 0.00005 -0.00000 0.00005 2.62131 R35 2.04739 0.00000 0.00001 0.00000 0.00001 2.04740 R36 2.61969 0.00001 -0.00005 0.00003 -0.00002 2.61967 R37 2.04874 0.00000 0.00000 0.00000 0.00001 2.04875 R38 2.04309 -0.00001 0.00000 -0.00001 -0.00000 2.04308 R39 2.04207 0.00000 -0.00002 0.00000 -0.00002 2.04205 R40 2.65261 0.00001 0.00001 0.00000 0.00002 2.65262 R41 2.65161 0.00001 0.00004 0.00000 0.00004 2.65165 R42 2.04371 -0.00000 0.00000 -0.00001 -0.00000 2.04371 R43 2.61721 0.00001 -0.00004 0.00002 -0.00002 2.61719 R44 2.05017 -0.00001 0.00000 -0.00001 -0.00001 2.05016 R45 2.61893 -0.00001 -0.00001 -0.00000 -0.00002 2.61891 R46 2.04862 -0.00000 -0.00002 -0.00000 -0.00002 2.04860 R47 2.65171 0.00001 0.00003 -0.00001 0.00003 2.65174 R48 2.04987 -0.00000 0.00001 -0.00001 0.00000 2.04987 R49 2.64948 0.00001 -0.00002 0.00001 -0.00000 2.64948 R50 2.05012 -0.00000 0.00002 -0.00001 0.00001 2.05013 R51 2.69977 -0.00002 -0.00001 -0.00001 -0.00003 2.69974 A1 1.56314 -0.00001 0.00003 -0.00003 0.00000 1.56314 A2 1.86988 -0.00001 -0.00009 0.00003 -0.00006 1.86982 A3 2.09778 0.00000 0.00002 0.00000 0.00002 2.09780 A4 1.91022 0.00000 -0.00000 0.00001 0.00001 1.91022 A5 2.27481 -0.00000 -0.00003 -0.00001 -0.00003 2.27478 A6 1.95699 -0.00001 0.00001 -0.00001 -0.00000 1.95699 A7 1.79360 -0.00002 -0.00001 -0.00002 -0.00003 1.79356 A8 1.79182 -0.00003 0.00005 -0.00006 -0.00001 1.79182 A9 1.87354 0.00001 -0.00003 0.00003 -0.00000 1.87354 A10 1.90501 -0.00000 -0.00010 0.00003 -0.00007 1.90495 A11 1.93150 -0.00000 0.00001 0.00002 0.00003 1.93153 A12 1.91903 -0.00001 0.00005 -0.00005 0.00000 1.91903 A13 1.90837 -0.00001 0.00004 -0.00004 -0.00000 1.90837 A14 1.92570 0.00001 0.00003 0.00001 0.00004 1.92575 A15 1.94238 0.00001 -0.00001 0.00003 0.00002 1.94240 A16 1.97256 -0.00000 0.00002 -0.00002 0.00000 1.97256 A17 1.85466 -0.00001 0.00000 -0.00006 -0.00006 1.85460 A18 1.92005 -0.00001 0.00004 -0.00003 0.00001 1.92006 A19 1.89889 0.00000 0.00001 0.00003 0.00004 1.89892 A20 1.87150 0.00001 -0.00008 0.00007 -0.00001 1.87149 A21 1.94735 -0.00002 -0.00001 -0.00004 -0.00004 1.94731 A22 1.89198 0.00001 0.00004 -0.00000 0.00004 1.89202 A23 1.87702 0.00000 -0.00003 0.00002 -0.00001 1.87701 A24 1.89603 -0.00000 -0.00007 -0.00001 -0.00008 1.89596 A25 1.94502 0.00001 0.00004 0.00003 0.00007 1.94509 A26 1.90542 -0.00000 0.00003 -0.00000 0.00003 1.90545 A27 2.14825 0.00001 -0.00008 0.00003 -0.00004 2.14821 A28 2.10591 -0.00000 0.00004 -0.00001 0.00003 2.10594 A29 2.02901 -0.00000 0.00004 -0.00003 0.00001 2.02902 A30 1.92608 0.00000 -0.00004 0.00003 -0.00001 1.92607 A31 1.93092 -0.00000 -0.00004 0.00001 -0.00002 1.93090 A32 1.91980 -0.00001 0.00000 -0.00002 -0.00002 1.91978 A33 1.89939 0.00000 0.00001 0.00000 0.00001 1.89940 A34 1.89626 0.00000 0.00005 -0.00002 0.00003 1.89630 A35 1.89061 0.00000 0.00002 -0.00000 0.00001 1.89062 A36 1.98162 0.00001 0.00001 0.00000 0.00001 1.98163 A37 2.10799 0.00002 0.00001 0.00002 0.00002 2.10802 A38 2.19319 -0.00002 -0.00001 -0.00002 -0.00003 2.19316 A39 2.08311 -0.00001 0.00001 -0.00002 -0.00001 2.08309 A40 2.04174 -0.00000 0.00004 -0.00001 0.00003 2.04178 A41 2.15833 0.00001 -0.00005 0.00003 -0.00002 2.15832 A42 2.13457 0.00000 -0.00001 0.00000 -0.00000 2.13457 A43 2.05640 -0.00000 -0.00004 0.00002 -0.00002 2.05638 A44 2.09219 -0.00000 0.00004 -0.00002 0.00002 2.09220 A45 1.99996 0.00001 -0.00001 -0.00000 -0.00001 1.99995 A46 2.07724 0.00001 0.00000 0.00004 0.00004 2.07728 A47 2.20599 -0.00002 0.00000 -0.00003 -0.00003 2.20595 A48 2.04874 0.00000 0.00001 -0.00000 0.00001 2.04875 A49 2.11036 0.00001 0.00004 0.00001 0.00006 2.11042 A50 2.12409 -0.00001 -0.00006 -0.00001 -0.00007 2.12402 A51 2.06652 0.00000 -0.00002 0.00001 -0.00000 2.06652 A52 2.12115 0.00000 0.00001 -0.00000 0.00001 2.12116 A53 2.09551 -0.00000 0.00001 -0.00001 -0.00001 2.09550 A54 1.92714 0.00001 -0.00002 0.00003 0.00000 1.92714 A55 2.14420 -0.00001 0.00006 -0.00006 0.00000 2.14421 A56 2.21182 -0.00000 -0.00004 0.00003 -0.00001 2.21182 A57 1.92304 0.00001 -0.00005 0.00004 -0.00001 1.92303 A58 2.10564 -0.00001 -0.00004 -0.00003 -0.00006 2.10558 A59 2.25451 -0.00000 0.00009 -0.00001 0.00007 2.25458 A60 2.06903 0.00000 -0.00005 0.00002 -0.00002 2.06900 A61 2.08496 0.00001 0.00003 0.00000 0.00003 2.08499 A62 2.12920 -0.00001 0.00002 -0.00002 -0.00000 2.12919 A63 2.12571 -0.00002 0.00003 -0.00004 -0.00001 2.12570 A64 2.08571 0.00001 -0.00000 0.00003 0.00003 2.08574 A65 2.07176 0.00001 -0.00002 0.00001 -0.00001 2.07174 A66 2.00197 0.00003 -0.00001 0.00004 0.00003 2.00200 A67 2.12298 -0.00002 -0.00003 -0.00002 -0.00004 2.12293 A68 2.15823 -0.00001 0.00004 -0.00003 0.00001 2.15824 A69 2.10996 -0.00000 0.00001 -0.00000 0.00001 2.10997 A70 2.10201 -0.00000 0.00007 -0.00002 0.00005 2.10206 A71 2.07121 0.00001 -0.00008 0.00003 -0.00005 2.07116 A72 2.11074 -0.00000 -0.00000 0.00000 0.00000 2.11074 A73 2.07372 0.00000 -0.00001 0.00000 -0.00000 2.07372 A74 2.09873 0.00000 0.00001 -0.00001 0.00000 2.09873 A75 2.09146 -0.00001 0.00002 -0.00002 -0.00000 2.09146 A76 2.09856 0.00001 -0.00001 0.00001 0.00000 2.09857 A77 2.09316 0.00001 -0.00002 0.00002 -0.00000 2.09316 A78 2.09065 -0.00001 0.00003 -0.00002 0.00001 2.09066 A79 2.09970 0.00000 -0.00004 0.00002 -0.00002 2.09968 A80 2.09284 0.00000 0.00001 0.00000 0.00001 2.09285 A81 2.09180 0.00001 -0.00003 0.00003 -0.00000 2.09180 A82 2.09502 -0.00001 0.00001 -0.00002 -0.00001 2.09501 A83 2.09636 -0.00000 0.00002 -0.00001 0.00001 2.09638 A84 3.14139 0.00001 0.00007 -0.00001 0.00006 3.14144 A85 3.14138 0.00000 -0.00001 0.00004 0.00003 3.14140 D1 0.00676 0.00000 0.00002 0.00007 0.00009 0.00685 D2 3.12025 0.00000 0.00014 0.00001 0.00015 3.12039 D3 -0.00373 -0.00000 0.00007 -0.00005 0.00002 -0.00372 D4 3.13732 -0.00000 0.00084 -0.00003 0.00080 3.13813 D5 -2.80272 -0.00000 -0.00060 0.00009 -0.00051 -2.80323 D6 -0.72339 -0.00001 -0.00061 0.00006 -0.00055 -0.72394 D7 1.39911 -0.00000 -0.00063 0.00011 -0.00052 1.39859 D8 3.11394 -0.00000 -0.00026 0.00001 -0.00026 3.11369 D9 -0.00124 0.00000 0.00010 -0.00005 0.00006 -0.00118 D10 -0.98187 0.00000 0.00020 -0.00011 0.00009 -0.98177 D11 1.10525 -0.00000 0.00014 -0.00014 -0.00000 1.10525 D12 -3.11989 0.00000 0.00018 -0.00013 0.00004 -3.11985 D13 2.12705 0.00000 -0.00025 -0.00004 -0.00030 2.12676 D14 -2.06901 -0.00001 -0.00032 -0.00008 -0.00039 -2.06940 D15 -0.01097 -0.00000 -0.00028 -0.00007 -0.00034 -0.01132 D16 -0.00377 -0.00000 -0.00016 0.00008 -0.00008 -0.00385 D17 -3.13854 -0.00000 0.00007 -0.00003 0.00004 -3.13850 D18 -3.11541 0.00000 0.00026 0.00002 0.00028 -3.11514 D19 0.03300 0.00000 0.00049 -0.00009 0.00039 0.03340 D20 -0.00775 -0.00000 -0.00011 -0.00006 -0.00017 -0.00792 D21 -3.11963 -0.00000 -0.00024 0.00001 -0.00023 -3.11986 D22 0.00486 -0.00000 0.00017 0.00001 0.00019 0.00505 D23 -3.13549 0.00000 -0.00023 -0.00002 -0.00025 -3.13573 D24 0.00593 -0.00000 -0.00002 0.00000 -0.00002 0.00592 D25 -3.14032 -0.00000 -0.00006 0.00002 -0.00004 -3.14036 D26 0.00686 -0.00000 0.00014 -0.00007 0.00007 0.00693 D27 3.14130 -0.00000 -0.00010 0.00004 -0.00006 3.14124 D28 -0.00812 0.00000 -0.00007 0.00004 -0.00003 -0.00815 D29 3.13823 -0.00000 -0.00003 0.00002 -0.00001 3.13823 D30 -0.92209 0.00000 0.00004 -0.00008 -0.00004 -0.92213 D31 1.24866 -0.00001 0.00010 -0.00012 -0.00002 1.24865 D32 -2.98664 -0.00000 0.00002 -0.00009 -0.00007 -2.98671 D33 -2.99239 0.00001 0.00014 -0.00010 0.00004 -2.99235 D34 -0.82164 -0.00000 0.00021 -0.00014 0.00006 -0.82158 D35 1.22624 0.00000 0.00013 -0.00011 0.00001 1.22625 D36 1.17404 -0.00000 0.00005 -0.00006 -0.00001 1.17403 D37 -2.93839 -0.00001 0.00011 -0.00010 0.00001 -2.93838 D38 -0.89051 -0.00000 0.00003 -0.00007 -0.00004 -0.89055 D39 1.15720 0.00000 0.00033 -0.00002 0.00030 1.15750 D40 -0.92752 0.00000 0.00032 0.00001 0.00033 -0.92719 D41 -3.02746 -0.00000 0.00031 -0.00000 0.00031 -3.02715 D42 -3.07515 0.00000 0.00026 0.00000 0.00026 -3.07489 D43 1.12331 0.00000 0.00026 0.00003 0.00029 1.12360 D44 -0.97662 0.00000 0.00024 0.00002 0.00026 -0.97636 D45 -0.96881 -0.00000 0.00036 -0.00007 0.00028 -0.96853 D46 -3.05353 -0.00000 0.00036 -0.00004 0.00031 -3.05322 D47 1.12972 -0.00000 0.00034 -0.00005 0.00029 1.13001 D48 -3.09873 -0.00000 0.00027 -0.00010 0.00017 -3.09856 D49 0.04790 0.00000 0.00019 -0.00002 0.00016 0.04807 D50 1.12425 -0.00000 0.00028 -0.00012 0.00016 1.12441 D51 -2.01231 -0.00000 0.00020 -0.00005 0.00015 -2.01215 D52 -0.98846 0.00000 0.00017 -0.00004 0.00013 -0.98832 D53 2.15817 0.00000 0.00009 0.00004 0.00013 2.15830 D54 1.12768 0.00000 0.00044 -0.00011 0.00033 1.12801 D55 -0.97541 -0.00000 0.00048 -0.00014 0.00034 -0.97507 D56 -3.06348 0.00000 0.00048 -0.00013 0.00035 -3.06313 D57 -1.07240 0.00000 0.00038 -0.00008 0.00031 -1.07210 D58 3.10770 0.00000 0.00042 -0.00011 0.00031 3.10801 D59 1.01962 0.00000 0.00042 -0.00010 0.00033 1.01995 D60 -3.11777 -0.00000 0.00045 -0.00015 0.00030 -3.11747 D61 1.06233 -0.00000 0.00049 -0.00018 0.00031 1.06264 D62 -1.02574 -0.00000 0.00049 -0.00017 0.00032 -1.02542 D63 1.93397 -0.00001 -0.00019 -0.00035 -0.00055 1.93342 D64 -1.23934 -0.00001 -0.00006 -0.00042 -0.00048 -1.23982 D65 -2.16633 -0.00000 -0.00015 -0.00036 -0.00051 -2.16684 D66 0.94355 -0.00000 -0.00002 -0.00043 -0.00045 0.94310 D67 -0.10399 0.00000 -0.00016 -0.00031 -0.00047 -0.10446 D68 3.00589 -0.00000 -0.00003 -0.00038 -0.00041 3.00548 D69 -0.00104 -0.00000 -0.00006 0.00003 -0.00004 -0.00108 D70 3.14148 0.00000 -0.00007 0.00006 -0.00001 3.14147 D71 3.13572 -0.00000 0.00001 -0.00004 -0.00003 3.13568 D72 -0.00494 -0.00000 0.00000 -0.00001 -0.00001 -0.00495 D73 3.14108 -0.00000 0.00006 -0.00005 0.00002 3.14110 D74 0.00786 -0.00000 0.00006 -0.00006 0.00001 0.00787 D75 0.00420 0.00000 -0.00001 0.00002 0.00001 0.00421 D76 -3.12903 0.00000 -0.00001 0.00001 0.00000 -3.12903 D77 -3.13854 0.00000 -0.00001 0.00003 0.00002 -3.13853 D78 0.00307 0.00000 -0.00002 0.00003 0.00001 0.00308 D79 0.00213 -0.00000 0.00000 -0.00001 -0.00000 0.00213 D80 -3.13944 -0.00000 -0.00001 -0.00000 -0.00001 -3.13945 D81 -0.00078 -0.00000 0.00002 -0.00002 -0.00001 -0.00078 D82 -3.14100 -0.00000 -0.00001 0.00000 -0.00001 -3.14101 D83 3.13228 -0.00000 0.00002 -0.00001 0.00001 3.13229 D84 -0.00795 0.00000 -0.00001 0.00001 0.00000 -0.00794 D85 0.00031 0.00000 -0.00015 0.00004 -0.00012 0.00019 D86 -3.14069 -0.00000 -0.00100 0.00001 -0.00099 3.14151 D87 3.14055 0.00000 0.00028 0.00008 0.00036 3.14091 D88 -0.00044 -0.00000 -0.00057 0.00005 -0.00052 -0.00096 D89 -3.08991 -0.00000 -0.00717 0.00003 -0.00715 -3.09706 D90 0.05230 -0.00000 -0.00714 -0.00002 -0.00716 0.04514 D91 0.05309 -0.00000 -0.00762 -0.00002 -0.00764 0.04545 D92 -3.08789 -0.00000 -0.00759 -0.00006 -0.00765 -3.09554 D93 -3.14143 -0.00000 0.00001 -0.00002 -0.00001 -3.14143 D94 0.00166 0.00000 0.00001 0.00001 0.00001 0.00167 D95 0.00014 -0.00000 0.00003 -0.00003 -0.00000 0.00014 D96 -3.13996 0.00000 0.00002 0.00000 0.00002 -3.13994 D97 3.14079 0.00000 -0.00002 0.00003 0.00001 3.14081 D98 -0.00230 0.00000 -0.00002 0.00001 -0.00001 -0.00231 D99 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00213 D100 3.13795 -0.00000 0.00001 -0.00002 -0.00001 3.13794 D101 -3.13900 -0.00000 -0.00040 -0.00004 -0.00043 -3.13944 D102 0.00643 -0.00000 -0.00096 -0.00005 -0.00101 0.00543 D103 0.00197 0.00000 -0.00043 0.00001 -0.00042 0.00155 D104 -3.13578 -0.00000 -0.00099 -0.00000 -0.00099 -3.13677 D105 3.13950 0.00000 0.00033 0.00004 0.00036 3.13986 D106 -0.00058 0.00000 0.00023 0.00004 0.00027 -0.00032 D107 -0.00150 -0.00000 0.00036 -0.00001 0.00035 -0.00115 D108 -3.14157 -0.00000 0.00026 -0.00001 0.00025 -3.14132 D109 -0.00110 -0.00000 0.00021 -0.00001 0.00020 -0.00089 D110 -3.14088 -0.00000 -0.00007 -0.00000 -0.00007 -3.14095 D111 3.13672 0.00000 0.00076 0.00000 0.00077 3.13749 D112 -0.00306 0.00000 0.00048 0.00001 0.00049 -0.00257 D113 0.00015 0.00000 -0.00007 0.00000 -0.00006 0.00008 D114 -3.14064 -0.00000 -0.00015 -0.00000 -0.00016 -3.14079 D115 3.14020 0.00000 0.00003 0.00001 0.00003 3.14024 D116 -0.00058 0.00000 -0.00006 -0.00000 -0.00006 -0.00064 D117 -0.00029 0.00000 0.00009 0.00001 0.00009 -0.00020 D118 -3.14137 0.00000 -0.00006 0.00002 -0.00004 -3.14141 D119 3.13950 0.00000 0.00036 0.00000 0.00036 3.13986 D120 -0.00158 0.00000 0.00022 0.00002 0.00023 -0.00135 D121 0.00076 -0.00000 -0.00015 -0.00000 -0.00016 0.00060 D122 -3.14134 -0.00000 -0.00001 -0.00002 -0.00003 -3.14137 D123 3.14155 0.00000 -0.00007 0.00000 -0.00007 3.14148 D124 -0.00056 -0.00000 0.00008 -0.00001 0.00006 -0.00049 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.029465 0.000006 NO RMS Displacement 0.004449 0.000004 NO Predicted change in Energy=-4.033094D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751030 -1.722041 2.564546 2 9 0 -3.568477 -1.133868 1.736369 3 9 0 -7.012284 -1.110055 -1.430929 4 8 0 -0.872771 0.281154 -1.262673 5 7 0 -2.124109 2.041383 0.721703 6 7 0 1.548591 -1.019788 0.233019 7 7 0 -1.816101 2.739377 -0.393799 8 7 0 -3.474992 3.764784 0.736883 9 7 0 8.652623 0.949966 -1.666677 10 6 0 -1.560185 -0.213416 -0.140453 11 6 0 -0.887957 -1.565747 0.258766 12 6 0 -1.433751 0.801927 1.020174 13 6 0 -3.037987 -0.459590 -0.475362 14 6 0 -0.807341 -2.520494 -0.935617 15 6 0 0.477190 -1.387243 0.868862 16 6 0 -3.968863 -0.903397 0.465523 17 6 0 -3.519807 -0.249146 -1.769699 18 6 0 2.650875 -0.972376 1.057811 19 6 0 -5.304768 -1.129250 0.176596 20 6 0 -4.852187 -0.462030 -2.111096 21 6 0 -3.114118 2.664479 1.379581 22 6 0 2.403714 -1.322732 2.362970 23 6 0 -5.723695 -0.899023 -1.125575 24 6 0 3.946559 -0.565997 0.494071 25 6 0 -2.656542 3.760697 -0.341101 26 6 0 5.117141 -0.548114 1.268549 27 6 0 4.024324 -0.183362 -0.853701 28 6 0 6.327524 -0.159530 0.718933 29 6 0 5.229784 0.206955 -1.415085 30 6 0 6.391354 0.221570 -0.630057 31 6 0 7.637678 0.622964 -1.201523 32 1 0 -1.529285 -2.012376 1.024561 33 1 0 -0.375081 1.025218 1.174981 34 1 0 -1.854788 0.405580 1.943966 35 1 0 -0.152903 -2.110108 -1.706000 36 1 0 -1.798829 -2.684078 -1.365519 37 1 0 -0.407812 -3.486395 -0.615735 38 1 0 -1.068503 1.236868 -1.322073 39 1 0 -2.815809 0.084266 -2.523688 40 1 0 -5.989761 -1.472229 0.942748 41 1 0 -5.212656 -0.295231 -3.119868 42 1 0 -3.527841 2.291923 2.306363 43 1 0 3.087023 -1.367432 3.198914 44 1 0 -2.669857 4.524438 -1.106693 45 1 0 5.090147 -0.842704 2.312336 46 1 0 3.121360 -0.196247 -1.453454 47 1 0 7.225742 -0.150234 1.327031 48 1 0 5.277999 0.501501 -2.458102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437338 0.000000 3 F 8.752565 4.678905 0.000000 4 O 4.614881 4.273566 6.297411 0.000000 5 N 5.081914 3.632900 6.201584 2.932917 0.000000 6 N 2.562281 5.334554 8.721551 3.129304 4.806070 7 N 5.936853 4.755046 6.549357 2.772666 1.351448 8 N 7.162741 5.000450 6.401242 4.785965 2.189801 9 N 9.352970 12.856063 15.801537 9.557388 11.092047 10 C 3.864542 2.898780 5.674035 1.405886 2.479000 11 C 2.833254 3.091119 6.369466 2.392917 3.841063 12 C 3.678147 2.969392 6.386204 2.407757 1.449803 13 C 5.019110 2.372303 4.138991 2.420066 2.919419 14 C 3.913719 4.084864 6.382475 2.821431 5.029046 15 C 1.749978 4.145382 7.839521 3.024795 4.306262 16 C 5.230054 1.352211 3.591887 3.738396 3.484318 17 C 6.260603 3.616298 3.612939 2.746832 3.660817 18 C 2.538042 6.258343 9.979449 4.401371 5.656516 19 C 6.536544 2.334014 2.345232 4.868607 4.524009 20 C 7.405761 4.111236 2.355542 4.136169 4.662000 21 C 5.965322 3.842027 6.110790 4.205399 1.342077 22 C 1.712146 6.007941 10.153813 5.143257 5.874709 23 C 7.497761 3.590381 1.340983 4.994305 5.001545 24 C 3.979286 7.638164 11.139922 5.199016 6.610844 25 C 7.079177 5.394837 6.624532 4.017257 2.090234 26 C 4.703258 8.717908 12.438886 6.555442 7.709749 27 C 4.976585 8.078523 11.090476 4.936048 6.725668 28 C 6.078241 9.995766 13.545326 7.480990 8.733505 29 C 6.294261 9.441338 12.312716 6.104909 7.874689 30 C 6.767301 10.326443 13.493410 7.291863 8.812042 31 C 8.191962 11.717319 14.753893 8.517530 10.050034 32 H 2.766891 2.331684 6.075104 3.304955 4.108345 33 H 3.278178 3.895457 7.443293 2.596823 2.072957 34 H 3.420845 2.312948 6.347190 3.355946 2.059687 35 H 4.382380 4.946624 6.937353 2.536312 5.197525 36 H 4.782543 3.893137 5.446277 3.108176 5.176127 37 H 3.817074 4.588744 7.066157 3.850862 5.940601 38 H 5.212644 4.606986 6.391277 0.977358 2.436918 39 H 6.471106 4.494267 4.497880 2.324719 3.852444 40 H 6.937644 2.570396 2.609802 5.841388 5.228537 41 H 8.361454 5.195159 2.599060 4.755628 5.454958 42 H 5.872589 3.473123 6.138578 4.881661 2.131755 43 H 2.446433 6.818304 11.112951 6.188988 6.701678 44 H 8.012425 6.395853 7.121046 4.610781 3.131523 45 H 4.434499 8.682643 12.670925 7.042737 7.930546 46 H 4.908242 7.470477 10.174787 4.027083 6.103543 47 H 6.776718 10.846670 14.534407 8.513435 9.622334 48 H 7.117906 9.926134 12.437975 6.269735 8.202048 6 7 8 9 10 6 N 0.000000 7 N 5.083835 0.000000 8 N 6.955746 2.254289 0.000000 9 N 7.612887 10.696560 12.679880 0.000000 10 C 3.233297 2.974671 4.501364 10.391548 0.000000 11 C 2.497099 4.452121 5.944401 10.052801 1.562071 12 C 3.582265 2.428832 3.609078 10.439159 1.547243 13 C 4.674647 3.425354 4.416543 11.835389 1.535143 14 C 3.027911 5.383066 7.029818 10.102943 2.553756 15 C 1.298930 4.886972 6.494655 8.872948 2.558805 16 C 5.523577 4.317710 4.702070 12.933798 2.577791 17 C 5.503946 3.704995 4.732505 12.231783 2.548693 18 C 1.377519 5.986498 7.750479 6.865801 4.443521 19 C 6.854466 5.240461 5.254862 14.231289 3.867968 20 C 6.839293 4.734547 5.279546 13.585696 3.844805 21 C 6.052213 2.198939 1.324372 12.274993 3.606589 22 C 2.315103 6.473588 7.942680 7.775093 4.817697 23 C 7.399089 5.389132 5.502410 14.504830 4.333052 24 C 2.454450 6.702392 8.596164 5.395740 5.554383 25 C 6.392636 1.323712 1.353486 11.728367 4.127448 26 C 3.745577 7.851168 9.628525 4.833160 6.832568 27 C 2.830162 6.547097 8.623082 4.833893 5.629952 28 C 4.879995 8.715530 10.558876 3.511154 7.934569 29 C 4.215723 7.556499 9.646877 3.511580 6.921349 30 C 5.073285 8.588218 10.572023 2.592003 7.978465 31 C 6.467884 9.721397 11.709820 1.163362 9.296563 32 H 3.329428 4.967209 6.102795 10.940269 2.143471 33 H 2.961395 2.734219 4.160120 9.464678 2.160799 34 H 4.067186 3.303521 3.919995 11.123794 2.194253 35 H 2.800656 5.292032 7.177625 9.322172 2.833517 36 H 4.065761 5.509846 6.986948 11.069319 2.768016 37 H 3.260682 6.386921 7.988539 10.142843 3.502320 38 H 3.789458 1.917845 4.052265 9.731462 1.934244 39 H 5.278859 3.547599 4.961054 11.532946 2.710169 40 H 7.585194 6.078110 5.813153 15.069026 4.730653 41 H 7.581643 5.308191 5.863253 13.996723 4.714251 42 H 6.405962 3.228180 2.152993 12.882143 4.016877 43 H 3.359191 7.335809 8.686845 7.747271 5.837779 44 H 7.094263 2.103225 2.150369 11.886505 4.961073 45 H 4.110661 8.237156 9.852543 5.633599 7.116115 46 H 2.448676 5.841171 7.999950 5.652799 4.862215 47 H 5.846625 9.647074 11.409704 3.494098 8.907862 48 H 4.844062 7.719824 9.872780 3.495077 7.255574 11 12 13 14 15 11 C 0.000000 12 C 2.546274 0.000000 13 C 2.526886 2.530143 0.000000 14 C 1.531206 3.905891 3.071634 0.000000 15 C 1.505891 2.909821 3.876073 2.488056 0.000000 16 C 3.158075 3.105246 1.395979 3.817514 4.490454 17 C 3.574177 3.638649 1.397049 3.634856 4.922728 18 C 3.676124 4.453508 5.914111 4.281317 2.220973 19 C 4.439088 4.407476 2.451896 4.837296 5.828965 20 C 4.748637 4.805012 2.442735 4.688262 6.175632 21 C 4.909870 2.534148 3.634063 6.129054 5.438270 22 C 3.914310 4.587310 6.197842 4.756698 2.438855 23 C 5.073981 5.089311 2.798019 5.180327 6.532007 24 C 4.942410 5.576356 7.052305 5.335132 3.584890 25 C 5.644354 3.478880 4.239616 6.574675 6.146997 26 C 6.173851 6.693167 8.339974 6.621791 4.732127 27 C 5.222937 5.854296 7.077829 5.367856 4.122949 28 C 7.365620 7.826400 9.446119 7.695322 5.979646 29 C 6.585667 7.119493 8.347658 6.641968 5.508632 30 C 7.548038 8.018251 9.455177 7.709312 6.309705 31 C 8.922407 9.341241 10.754954 9.015008 7.720105 32 H 1.094176 2.815927 2.633836 2.149811 2.107362 33 H 2.795638 1.092981 3.466894 4.148921 2.576829 34 H 2.767813 1.089841 2.828714 4.236868 3.131802 35 H 2.167242 4.189575 3.544345 1.090960 2.747629 36 H 2.172247 4.239934 2.697450 1.092989 3.443037 37 H 2.164296 4.703025 4.012364 1.093120 2.719135 38 H 3.222778 2.410125 2.733817 3.786201 3.751709 39 H 3.765794 3.870927 2.130911 3.652490 4.951624 40 H 5.148299 5.092642 3.427746 5.611113 6.467931 41 H 5.633152 5.711727 3.427771 5.397180 7.033976 42 H 5.103260 2.873949 3.943193 6.408659 5.625207 43 H 4.948158 5.467214 7.200015 5.795686 3.498680 44 H 6.490762 4.461906 5.037324 7.288984 6.982456 45 H 6.362207 6.850967 8.601430 6.938627 4.864105 46 H 4.569667 5.278658 6.242080 4.594015 3.715274 47 H 8.305238 8.717086 10.425375 8.675721 6.876268 48 H 7.047971 7.565464 8.602939 6.962885 6.138714 16 17 18 19 20 16 C 0.000000 17 C 2.371900 0.000000 18 C 6.646539 6.826066 0.000000 19 C 1.385328 2.783655 8.005836 0.000000 20 C 2.759353 1.391801 8.160782 2.425602 0.000000 21 C 3.780982 4.309496 6.823884 4.542962 4.998076 22 C 6.662273 7.302029 1.373782 8.014884 8.567740 23 C 2.368765 2.386286 8.654824 1.387139 1.386269 24 C 7.922661 7.808436 1.470288 9.273894 9.176908 25 C 4.911883 4.343381 7.247593 5.585042 5.077909 26 C 9.128337 9.160633 2.511350 10.495059 10.526961 27 C 8.133254 7.599821 2.482495 9.433354 8.969456 28 C 10.326332 10.157324 3.780649 11.685234 11.536312 29 C 9.454347 8.768644 3.762553 10.737583 10.128086 30 C 10.478547 9.987565 4.273826 11.801470 11.361250 31 C 11.824576 11.205930 5.702448 13.133026 12.569855 32 H 2.737499 3.857336 4.307718 3.969034 4.824686 33 H 4.139825 4.492710 3.627743 5.471775 5.749321 34 H 2.892841 4.122167 4.794270 4.169132 5.116705 35 H 4.553373 3.847502 4.098079 5.572070 4.996352 36 H 3.351505 3.008989 5.348113 4.133669 3.849205 37 H 4.530130 4.636369 4.298443 5.492185 5.579906 38 H 4.023471 2.901292 4.937446 5.078432 4.221975 39 H 3.352669 1.084101 6.620291 3.867696 2.148373 40 H 2.152985 3.867037 8.655846 1.083438 3.411823 41 H 3.843425 2.165830 8.930098 3.401581 1.084150 42 H 3.713928 4.803267 7.098666 4.404294 5.371414 43 H 7.581048 8.341935 2.220499 8.922629 9.594114 44 H 5.798333 4.893781 7.950486 6.368185 5.535002 45 H 9.245543 9.547074 2.746033 10.615920 10.888603 46 H 7.379281 6.648903 2.670241 8.632914 8.005036 47 H 11.252938 11.183306 4.655943 12.621238 12.561620 48 H 9.799274 8.856565 4.629875 11.027055 10.181821 21 22 23 24 25 21 C 0.000000 22 C 6.878327 0.000000 23 C 5.077819 8.854618 0.000000 24 C 7.814939 2.538859 9.810606 0.000000 25 C 2.090888 7.665471 5.633455 7.938434 0.000000 26 C 8.836668 3.026628 11.107596 1.403708 9.032550 27 C 8.003443 3.777765 9.778034 1.403191 7.775110 28 C 9.877048 4.410463 12.213965 2.425854 9.859274 29 C 9.136207 4.959870 11.012979 2.426725 8.716460 30 C 10.018006 5.219612 12.176851 2.803738 9.719740 31 C 11.244154 6.624630 13.447993 4.232378 10.796141 32 H 4.950829 4.211345 4.843110 5.688436 6.038552 33 H 3.198650 3.826995 6.132123 4.655339 3.871229 34 H 2.647086 4.614918 5.108083 6.058200 4.137770 35 H 6.409858 4.869575 5.730388 4.902059 6.526676 36 H 6.154073 5.780680 4.318399 6.399519 6.581810 37 H 7.009894 4.632364 5.934057 5.359193 7.592927 38 H 3.677166 5.673393 5.125569 5.630236 3.139090 39 H 4.688496 7.287145 3.373037 7.433662 4.278457 40 H 5.056925 8.514094 2.162710 9.987644 6.335781 41 H 5.780033 9.440676 2.145445 9.850132 5.541283 42 H 1.081152 6.946386 5.175143 8.204802 3.150479 43 H 7.617114 1.080607 9.825954 2.949114 8.474547 44 H 3.136618 8.483459 6.224163 8.500114 1.081485 45 H 8.971084 2.729453 11.347317 2.165744 9.393787 46 H 7.422333 4.043399 8.878987 2.147213 7.090761 47 H 10.716253 5.069504 13.200905 3.408771 10.758141 48 H 9.478075 5.901870 11.170245 3.409928 8.835213 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384956 2.788992 0.000000 29 C 2.790109 1.385870 2.427627 0.000000 30 C 2.412621 2.411809 1.403241 1.402044 0.000000 31 C 3.718305 3.718531 2.452948 2.452881 1.428641 32 H 6.810181 6.141313 8.078111 7.520792 8.394331 33 H 5.713898 4.993093 6.821768 6.228364 7.049018 34 H 7.069194 6.537411 8.292785 7.843076 8.640504 35 H 6.249890 4.678460 7.188949 5.867430 7.030056 36 H 7.702681 6.358038 8.761044 7.600127 8.721399 37 H 6.535222 5.532674 7.629818 6.786920 7.744538 38 H 6.939717 5.307854 7.798515 6.382616 7.560369 39 H 8.815478 7.046126 9.704358 8.122538 9.400880 40 H 11.150040 10.255257 12.389058 11.586942 12.595026 41 H 11.226169 9.511563 12.162671 10.592594 11.879365 42 H 9.158525 8.552674 10.278997 9.741266 10.549851 43 H 2.918727 4.324839 4.255605 5.325326 5.301372 44 H 9.592178 8.187762 10.306567 9.007780 10.042281 45 H 1.084897 3.405069 2.129967 3.874912 3.388730 46 H 3.393560 1.084072 3.872996 2.146973 3.397854 47 H 2.146608 3.873728 1.084743 3.410371 2.159777 48 H 3.874984 2.148219 3.410574 1.084881 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794574 0.000000 33 H 8.367430 3.252966 0.000000 34 H 10.002413 2.607253 1.778994 0.000000 35 H 8.271477 3.059402 4.263764 4.748404 0.000000 36 H 10.000555 2.497263 4.715939 4.527893 1.776075 37 H 9.053170 2.474066 4.854110 4.877835 1.774210 38 H 8.728631 4.034426 2.600175 3.460678 3.491127 39 H 10.550531 4.317536 4.530198 4.581128 3.546118 40 H 13.953309 4.493807 6.149455 4.650441 6.441402 41 H 13.025138 5.804490 6.602382 6.116276 5.558228 42 H 11.821992 4.915713 3.581126 2.547298 6.845957 43 H 6.635811 5.143351 4.669823 5.398145 5.925105 44 H 11.021604 6.969439 4.766190 5.189975 7.121195 45 H 4.580972 6.844222 5.886547 7.065836 6.726285 46 H 4.596923 5.573812 4.541558 6.055304 3.800980 47 H 2.676026 8.955979 7.692679 9.118419 8.214913 48 H 2.676160 8.049076 6.740244 8.382365 6.072961 36 37 38 39 40 36 H 0.000000 37 H 1.772235 0.000000 38 H 3.988619 4.821269 0.000000 39 H 3.168490 4.710451 2.413596 0.000000 40 H 4.935644 6.135461 6.057012 4.951042 0.000000 41 H 4.520901 6.288142 4.770052 2.498865 4.300473 42 H 6.421276 7.187641 4.508551 5.358183 4.699929 43 H 6.814629 5.590655 6.670090 8.348594 9.353570 44 H 7.265561 8.338544 3.663173 4.663079 7.154158 45 H 8.023420 6.766850 7.447317 9.313997 11.181969 46 H 5.514100 4.897132 4.430128 6.039376 9.506968 47 H 9.752594 8.554266 8.816820 10.757127 13.287018 48 H 7.837292 7.185129 6.489176 8.104820 11.934144 41 42 43 44 45 41 H 0.000000 42 H 6.243072 0.000000 43 H 10.486244 7.612093 0.000000 44 H 5.809295 4.167638 9.294840 0.000000 45 H 11.660031 9.170368 2.252524 10.035618 0.000000 46 H 8.499563 8.033623 4.797643 7.479526 4.298279 47 H 13.210212 11.070807 4.702606 11.211532 2.451755 48 H 10.541658 10.170966 6.347843 9.009924 4.959763 46 47 48 46 H 0.000000 47 H 4.957738 0.000000 48 H 2.479367 4.306472 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739569 0.0624058 0.0595128 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6251533553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000005 -0.000185 0.000054 Rot= 1.000000 -0.000120 -0.000014 0.000027 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3486 3322. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2436 762. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893643 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016767 -0.000005576 0.000034728 2 9 0.000003717 -0.000006851 0.000003472 3 9 0.000017023 0.000003118 0.000002054 4 8 -0.000006610 0.000003841 0.000013764 5 7 0.000025231 -0.000012943 -0.000031860 6 7 -0.000008635 -0.000002739 -0.000021038 7 7 -0.000003743 -0.000013388 0.000017488 8 7 -0.000032955 0.000015358 0.000021133 9 7 0.000021187 0.000008712 -0.000010389 10 6 -0.000007529 0.000025903 -0.000024369 11 6 0.000004091 -0.000021361 0.000000564 12 6 -0.000003802 -0.000001179 0.000023465 13 6 0.000011437 -0.000006021 0.000042062 14 6 0.000000641 0.000014124 0.000003845 15 6 -0.000006060 0.000004073 -0.000027619 16 6 -0.000000772 0.000009119 -0.000031475 17 6 -0.000011558 -0.000003241 -0.000013675 18 6 0.000013000 -0.000001382 0.000005185 19 6 0.000010358 -0.000003109 0.000008533 20 6 0.000023052 0.000010280 -0.000003948 21 6 -0.000006047 0.000018926 0.000001629 22 6 -0.000010717 -0.000003489 -0.000013755 23 6 -0.000035223 -0.000005703 0.000003496 24 6 -0.000008689 0.000002693 -0.000003979 25 6 0.000016750 -0.000014773 0.000009400 26 6 -0.000005181 -0.000009696 0.000013652 27 6 0.000002213 -0.000001432 0.000006309 28 6 0.000027302 0.000005513 -0.000004009 29 6 -0.000005749 0.000006328 -0.000019498 30 6 -0.000001235 -0.000000944 0.000005907 31 6 -0.000029503 -0.000007048 0.000015027 32 1 -0.000008048 0.000003263 -0.000007457 33 1 -0.000000105 -0.000004207 -0.000000023 34 1 0.000006129 0.000002408 -0.000001991 35 1 0.000001997 -0.000000222 -0.000006899 36 1 0.000002269 0.000001586 -0.000001026 37 1 0.000001345 0.000002670 -0.000002804 38 1 -0.000002804 -0.000010728 0.000003007 39 1 -0.000003955 0.000004006 -0.000002118 40 1 -0.000002648 -0.000000681 -0.000002864 41 1 -0.000001276 0.000003500 -0.000000240 42 1 0.000005967 -0.000008679 -0.000001938 43 1 -0.000001292 -0.000002425 -0.000001175 44 1 -0.000000636 -0.000000461 0.000008890 45 1 -0.000004752 -0.000000771 -0.000009067 46 1 0.000001558 0.000002686 -0.000001112 47 1 -0.000003124 -0.000001304 -0.000003774 48 1 0.000000618 0.000002243 0.000004495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042062 RMS 0.000012210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030071 RMS 0.000006532 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.65D-08 DEPred=-4.03D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.52D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00160 0.00337 0.00402 0.00511 Eigenvalues --- 0.00759 0.00970 0.01303 0.01435 0.01493 Eigenvalues --- 0.01752 0.01790 0.01810 0.02032 0.02051 Eigenvalues --- 0.02063 0.02124 0.02131 0.02160 0.02169 Eigenvalues --- 0.02172 0.02178 0.02189 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02279 Eigenvalues --- 0.02422 0.02477 0.02508 0.02845 0.03848 Eigenvalues --- 0.04784 0.04963 0.05213 0.05431 0.05550 Eigenvalues --- 0.05608 0.05686 0.05727 0.05902 0.06209 Eigenvalues --- 0.06724 0.08092 0.08747 0.09383 0.12624 Eigenvalues --- 0.14769 0.15604 0.15995 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16006 0.16033 Eigenvalues --- 0.16055 0.16131 0.16179 0.16570 0.17076 Eigenvalues --- 0.17854 0.18609 0.20057 0.21966 0.22277 Eigenvalues --- 0.22615 0.22830 0.23383 0.23985 0.24161 Eigenvalues --- 0.24409 0.24477 0.24800 0.24965 0.25005 Eigenvalues --- 0.25071 0.25349 0.25847 0.25903 0.26327 Eigenvalues --- 0.26830 0.27824 0.28607 0.29398 0.31597 Eigenvalues --- 0.31812 0.33399 0.33836 0.34295 0.34444 Eigenvalues --- 0.34463 0.34526 0.34651 0.34839 0.35187 Eigenvalues --- 0.35399 0.35402 0.35472 0.35488 0.35527 Eigenvalues --- 0.35607 0.35624 0.35880 0.35946 0.36453 Eigenvalues --- 0.37380 0.40920 0.41464 0.41812 0.42395 Eigenvalues --- 0.42841 0.43514 0.45040 0.45683 0.46264 Eigenvalues --- 0.46638 0.47156 0.47404 0.47524 0.47542 Eigenvalues --- 0.48137 0.48346 0.49170 0.51285 0.52584 Eigenvalues --- 0.53096 0.55323 0.56506 0.59808 0.62534 Eigenvalues --- 0.63749 0.67317 1.27759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.96407641D-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: 0.94230 0.05770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096031 RMS(Int)= 0.00000011 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 3.30698 0.00003 0.00000 0.00004 0.00004 3.30702 R2 3.23549 -0.00001 -0.00000 0.00001 0.00001 3.23550 R3 2.55531 0.00001 0.00000 0.00001 0.00001 2.55532 R4 2.53409 -0.00002 0.00000 -0.00005 -0.00005 2.53404 R5 2.65674 -0.00002 -0.00000 -0.00002 -0.00002 2.65672 R6 1.84694 -0.00001 0.00000 -0.00002 -0.00002 1.84692 R7 2.55387 -0.00003 -0.00000 -0.00002 -0.00002 2.55385 R8 2.73973 -0.00001 0.00000 -0.00005 -0.00004 2.73969 R9 2.53616 0.00002 -0.00000 0.00004 0.00004 2.53619 R10 2.45462 0.00001 -0.00000 0.00001 0.00001 2.45464 R11 2.60313 0.00001 0.00000 -0.00000 -0.00000 2.60313 R12 2.50145 0.00000 -0.00000 0.00001 0.00001 2.50146 R13 2.50270 -0.00000 0.00000 -0.00002 -0.00002 2.50268 R14 2.55772 0.00002 0.00000 0.00001 0.00001 2.55773 R15 2.19844 0.00002 -0.00000 0.00001 0.00001 2.19845 R16 2.95189 0.00000 -0.00000 0.00005 0.00005 2.95193 R17 2.92386 0.00000 -0.00000 0.00002 0.00002 2.92389 R18 2.90100 -0.00001 -0.00000 -0.00001 -0.00001 2.90099 R19 2.89356 -0.00001 -0.00000 -0.00001 -0.00001 2.89355 R20 2.84572 -0.00001 -0.00000 -0.00000 -0.00000 2.84572 R21 2.06769 -0.00000 0.00000 -0.00001 -0.00001 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05950 -0.00001 0.00000 -0.00002 -0.00002 2.05949 R24 2.63802 -0.00002 -0.00000 -0.00000 -0.00000 2.63802 R25 2.64004 0.00002 0.00000 0.00001 0.00001 2.64005 R26 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06545 -0.00000 0.00000 -0.00001 -0.00001 2.06544 R28 2.06570 -0.00000 0.00000 -0.00001 -0.00001 2.06569 R29 2.61789 -0.00000 0.00000 -0.00003 -0.00003 2.61786 R30 2.63012 -0.00001 -0.00000 -0.00001 -0.00001 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59607 -0.00000 -0.00000 -0.00001 -0.00001 2.59606 R33 2.77844 -0.00001 -0.00000 0.00001 0.00000 2.77844 R34 2.62131 0.00000 -0.00000 0.00003 0.00003 2.62134 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61967 0.00001 0.00000 0.00001 0.00001 2.61968 R37 2.04875 0.00000 -0.00000 0.00001 0.00001 2.04875 R38 2.04308 -0.00001 0.00000 -0.00001 -0.00001 2.04307 R39 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65262 0.00000 -0.00000 -0.00000 -0.00000 2.65262 R41 2.65165 -0.00000 -0.00000 0.00002 0.00001 2.65166 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61719 0.00001 0.00000 0.00001 0.00001 2.61719 R44 2.05016 -0.00001 0.00000 -0.00001 -0.00001 2.05015 R45 2.61891 0.00000 0.00000 -0.00001 -0.00001 2.61890 R46 2.04860 -0.00000 0.00000 -0.00001 -0.00001 2.04859 R47 2.65174 -0.00000 -0.00000 0.00001 0.00001 2.65175 R48 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04986 R49 2.64948 0.00001 0.00000 0.00001 0.00001 2.64949 R50 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R51 2.69974 -0.00001 0.00000 -0.00002 -0.00002 2.69972 A1 1.56314 -0.00001 -0.00000 -0.00001 -0.00001 1.56313 A2 1.86982 -0.00001 0.00000 -0.00004 -0.00004 1.86978 A3 2.09780 0.00001 -0.00000 0.00002 0.00002 2.09783 A4 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A5 2.27478 -0.00000 0.00000 -0.00003 -0.00003 2.27475 A6 1.95699 -0.00001 0.00000 -0.00003 -0.00003 1.95697 A7 1.79356 -0.00000 0.00000 -0.00002 -0.00002 1.79355 A8 1.79182 -0.00003 0.00000 -0.00003 -0.00003 1.79178 A9 1.87354 0.00000 0.00000 -0.00001 -0.00001 1.87353 A10 1.90495 0.00000 0.00000 -0.00004 -0.00004 1.90491 A11 1.93153 -0.00000 -0.00000 0.00001 0.00001 1.93154 A12 1.91903 -0.00001 -0.00000 -0.00002 -0.00002 1.91902 A13 1.90837 -0.00000 0.00000 -0.00001 -0.00001 1.90835 A14 1.92575 0.00001 -0.00000 0.00006 0.00006 1.92581 A15 1.94240 0.00001 -0.00000 0.00003 0.00002 1.94242 A16 1.97256 -0.00000 -0.00000 -0.00005 -0.00005 1.97251 A17 1.85460 -0.00001 0.00000 -0.00006 -0.00006 1.85454 A18 1.92006 -0.00001 -0.00000 -0.00003 -0.00003 1.92003 A19 1.89892 0.00000 -0.00000 0.00006 0.00006 1.89898 A20 1.87149 0.00001 0.00000 0.00006 0.00006 1.87155 A21 1.94731 -0.00001 0.00000 -0.00005 -0.00005 1.94726 A22 1.89202 0.00000 -0.00000 0.00003 0.00003 1.89205 A23 1.87701 0.00000 0.00000 0.00000 0.00001 1.87702 A24 1.89596 0.00000 0.00000 -0.00006 -0.00006 1.89590 A25 1.94509 0.00001 -0.00000 0.00007 0.00007 1.94516 A26 1.90545 -0.00000 -0.00000 0.00001 0.00001 1.90546 A27 2.14821 0.00001 0.00000 0.00001 0.00002 2.14823 A28 2.10594 -0.00001 -0.00000 -0.00000 -0.00001 2.10594 A29 2.02902 -0.00001 -0.00000 -0.00001 -0.00001 2.02901 A30 1.92607 0.00001 0.00000 0.00001 0.00001 1.92608 A31 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A32 1.91978 -0.00000 0.00000 -0.00003 -0.00003 1.91975 A33 1.89940 -0.00000 -0.00000 0.00001 0.00001 1.89941 A34 1.89630 -0.00000 -0.00000 0.00001 0.00000 1.89630 A35 1.89062 0.00000 -0.00000 0.00001 0.00001 1.89063 A36 1.98163 0.00000 -0.00000 0.00001 0.00001 1.98164 A37 2.10802 0.00001 -0.00000 0.00007 0.00007 2.10808 A38 2.19316 -0.00001 0.00000 -0.00008 -0.00008 2.19308 A39 2.08309 -0.00001 0.00000 -0.00002 -0.00002 2.08308 A40 2.04178 -0.00000 -0.00000 0.00001 0.00000 2.04178 A41 2.15832 0.00001 0.00000 0.00001 0.00001 2.15833 A42 2.13457 0.00000 0.00000 0.00000 0.00000 2.13457 A43 2.05638 0.00000 0.00000 -0.00000 -0.00000 2.05638 A44 2.09220 -0.00001 -0.00000 -0.00000 -0.00000 2.09220 A45 1.99995 0.00000 0.00000 0.00003 0.00003 1.99998 A46 2.07728 0.00001 -0.00000 0.00006 0.00006 2.07734 A47 2.20595 -0.00001 0.00000 -0.00009 -0.00009 2.20587 A48 2.04875 -0.00000 -0.00000 0.00001 0.00001 2.04876 A49 2.11042 0.00000 -0.00000 0.00005 0.00004 2.11046 A50 2.12402 -0.00000 0.00000 -0.00005 -0.00005 2.12397 A51 2.06652 0.00000 0.00000 0.00001 0.00001 2.06653 A52 2.12116 -0.00000 -0.00000 0.00001 0.00001 2.12117 A53 2.09550 -0.00000 0.00000 -0.00001 -0.00001 2.09549 A54 1.92714 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Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004456 0.000006 NO RMS Displacement 0.000960 0.000004 NO Predicted change in Energy=-2.482046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751130 -1.720104 2.565014 2 9 0 -3.568781 -1.134031 1.736127 3 9 0 -7.011772 -1.110834 -1.432047 4 8 0 -0.872682 0.281978 -1.262079 5 7 0 -2.124951 2.041467 0.722390 6 7 0 1.548776 -1.019575 0.232960 7 7 0 -1.817055 2.739796 -0.392922 8 7 0 -3.476801 3.764139 0.737535 9 7 0 8.653439 0.947608 -1.667357 10 6 0 -1.560239 -0.212947 -0.140116 11 6 0 -0.887791 -1.565228 0.259002 12 6 0 -1.434205 0.802221 1.020723 13 6 0 -3.037902 -0.459405 -0.475396 14 6 0 -0.806976 -2.519875 -0.935438 15 6 0 0.477337 -1.386488 0.869067 16 6 0 -3.968915 -0.903525 0.465203 17 6 0 -3.519445 -0.248989 -1.769849 18 6 0 2.651050 -0.971719 1.057737 19 6 0 -5.304674 -1.129702 0.175919 20 6 0 -4.851680 -0.462176 -2.111607 21 6 0 -3.115495 2.663916 1.380112 22 6 0 2.403853 -1.321086 2.363148 23 6 0 -5.723343 -0.899475 -1.126353 24 6 0 3.946842 -0.565936 0.493808 25 6 0 -2.658049 3.760666 -0.340229 26 6 0 5.117438 -0.548407 1.268269 27 6 0 4.024709 -0.183620 -0.854055 28 6 0 6.327974 -0.160415 0.718563 29 6 0 5.230316 0.206086 -1.415537 30 6 0 6.391901 0.220385 -0.630513 31 6 0 7.638374 0.621130 -1.202082 32 1 0 -1.529080 -2.011955 1.024769 33 1 0 -0.375604 1.025811 1.175567 34 1 0 -1.855132 0.405620 1.944445 35 1 0 -0.152542 -2.109356 -1.705754 36 1 0 -1.798414 -2.683570 -1.365400 37 1 0 -0.407336 -3.485732 -0.615575 38 1 0 -1.068859 1.237592 -1.321479 39 1 0 -2.815338 0.084662 -2.523630 40 1 0 -5.989808 -1.472924 0.941837 41 1 0 -5.211935 -0.295395 -3.120462 42 1 0 -3.529219 2.290961 2.306728 43 1 0 3.087169 -1.365188 3.199121 44 1 0 -2.671560 4.524530 -1.105692 45 1 0 5.090270 -0.842841 2.312089 46 1 0 3.121732 -0.196274 -1.453784 47 1 0 7.226221 -0.151373 1.326621 48 1 0 5.278650 0.500393 -2.458616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437585 0.000000 3 F 8.752733 4.678894 0.000000 4 O 4.614297 4.273555 6.297400 0.000000 5 N 5.080996 3.632643 6.201582 2.932933 0.000000 6 N 2.562315 5.334979 8.721442 3.129319 4.806847 7 N 5.935963 4.754779 6.549214 2.772750 1.351437 8 N 7.161843 4.999771 6.400661 4.785952 2.189824 9 N 9.352868 12.856888 15.801625 9.557943 11.094192 10 C 3.864152 2.898780 5.674019 1.405876 2.478951 11 C 2.833326 3.091203 6.369400 2.392924 3.841034 12 C 3.677315 2.969392 6.386322 2.407726 1.449780 13 C 5.018986 2.372296 4.138983 2.420062 2.919337 14 C 3.914141 4.084776 6.382123 2.821594 5.029045 15 C 1.750000 4.145672 7.839506 3.024584 4.306308 16 C 5.230185 1.352217 3.591867 3.738393 3.484154 17 C 6.260433 3.616297 3.612926 2.746837 3.660882 18 C 2.538043 6.258822 9.979404 4.401135 5.657025 19 C 6.536751 2.334008 2.345227 4.868597 4.523890 20 C 7.405717 4.111238 2.355537 4.136169 4.662062 21 C 5.964429 3.841434 6.110478 4.205355 1.342095 22 C 1.712151 6.008370 10.153901 5.142739 5.874429 23 C 7.497894 3.590396 1.340959 4.994314 5.001541 24 C 3.979268 7.638761 11.139885 5.199029 6.611918 25 C 7.078261 5.394326 6.624083 4.017290 2.090215 26 C 4.703092 8.718500 12.438881 6.555435 7.710877 27 C 4.976659 8.079197 11.090433 4.936365 6.727146 28 C 6.078092 9.996456 13.545377 7.481183 8.735001 29 C 6.294291 9.442087 12.312727 6.105398 7.876502 30 C 6.767215 10.327178 13.493444 7.292244 8.813821 31 C 8.191858 11.718106 14.753961 8.518022 10.052038 32 H 2.767108 2.331773 6.075185 3.304945 4.108129 33 H 3.277216 3.895577 7.443361 2.596630 2.072954 34 H 3.420001 2.313118 6.347540 3.355934 2.059664 35 H 4.382647 4.946564 6.936930 2.536518 5.197654 36 H 4.782948 3.892909 5.445828 3.108396 5.176047 37 H 3.817805 4.588653 7.065786 3.850994 5.940562 38 H 5.212020 4.606860 6.391052 0.977350 2.436994 39 H 6.470794 4.494266 4.497869 2.324728 3.852579 40 H 6.938015 2.570432 2.609759 5.841396 5.228406 41 H 8.361374 5.195164 2.599058 4.755636 5.455081 42 H 5.871689 3.472423 6.138308 4.881556 2.131747 43 H 2.446454 6.818758 11.113101 6.188367 6.701171 44 H 8.011513 6.395331 7.120483 4.610821 3.131496 45 H 4.434151 8.683069 12.670824 7.042492 7.931317 46 H 4.908417 7.471137 10.174713 4.027507 6.104989 47 H 6.776528 10.847367 14.534484 8.513599 9.623827 48 H 7.117999 9.926946 12.438021 6.270430 8.204085 6 7 8 9 10 6 N 0.000000 7 N 5.084625 0.000000 8 N 6.956647 2.254322 0.000000 9 N 7.612965 10.698942 12.683023 0.000000 10 C 3.233544 2.974652 4.501188 10.392236 0.000000 11 C 2.497053 4.452164 5.944251 10.052874 1.562096 12 C 3.582971 2.428819 3.609065 10.440664 1.547255 13 C 4.674738 3.425223 4.416124 11.835874 1.535136 14 C 3.027478 5.383188 7.029625 10.102405 2.553793 15 C 1.298938 4.887031 6.494726 8.872998 2.558782 16 C 5.523796 4.317484 4.701428 12.934385 2.577796 17 C 5.503808 3.704982 4.732228 12.231984 2.548689 18 C 1.377518 5.986962 7.751222 6.865757 4.443595 19 C 6.854572 5.240236 5.254161 14.231718 3.867959 20 C 6.839117 4.734496 5.279170 13.585767 3.844799 21 C 6.053056 2.198944 1.324363 12.277646 3.606419 22 C 2.315117 6.473233 7.942558 7.774912 4.817502 23 C 7.399045 5.388998 5.501847 14.505042 4.333061 24 C 2.454496 6.703481 8.597640 5.395693 5.554673 25 C 6.393483 1.323716 1.353492 11.731340 4.127328 26 C 3.745559 7.852326 9.630196 4.833142 6.832822 27 C 2.830312 6.548680 8.624999 4.833867 5.630472 28 C 4.880031 8.717117 10.561066 3.511141 7.934986 29 C 4.215865 7.558496 9.649318 3.511558 6.921988 30 C 5.073356 8.590159 10.574546 2.591997 7.979022 31 C 6.467957 9.723612 11.712717 1.163368 9.297201 32 H 3.329411 4.967083 6.102408 10.940303 2.143445 33 H 2.962322 2.734169 4.160256 9.466359 2.160764 34 H 4.067795 3.303500 3.919961 11.125149 2.194307 35 H 2.800128 5.292296 7.177625 9.321576 2.833584 36 H 4.065380 5.509896 6.986577 11.068778 2.768036 37 H 3.260110 6.387024 7.988313 10.141912 3.502337 38 H 3.789867 1.917975 4.052303 9.732769 1.934202 39 H 5.278600 3.547706 4.960975 11.533027 2.710163 40 H 7.585399 6.077866 5.812381 15.069557 4.730671 41 H 7.581365 5.308207 5.862989 13.996612 4.714249 42 H 6.406730 3.228168 2.152991 12.884685 4.016651 43 H 3.359199 7.335195 8.686490 7.746935 5.837514 44 H 7.095091 2.103211 2.150371 11.889720 4.960954 45 H 4.110498 8.237931 9.853842 5.633638 7.116133 46 H 2.448902 5.842734 8.001711 5.652774 4.862803 47 H 5.846644 9.648654 11.411964 3.494083 8.908253 48 H 4.844259 7.722114 9.875492 3.495037 7.256356 11 12 13 14 15 11 C 0.000000 12 C 2.546292 0.000000 13 C 2.526888 2.530201 0.000000 14 C 1.531199 3.905932 3.071515 0.000000 15 C 1.505889 2.909887 3.876077 2.488025 0.000000 16 C 3.158116 3.105307 1.395978 3.817361 4.490604 17 C 3.574119 3.638758 1.397057 3.634646 4.922606 18 C 3.676089 4.453936 5.914147 4.281061 2.220959 19 C 4.439081 4.407556 2.451890 4.837042 5.829069 20 C 4.748571 4.805135 2.442741 4.687976 6.175531 21 C 4.909706 2.534128 3.633739 6.128843 5.438325 22 C 3.914327 4.587072 6.197784 4.756805 2.438857 23 C 5.073953 5.089441 2.798035 5.180039 6.532022 24 C 4.942408 5.577199 7.052471 5.334736 3.584911 25 C 5.644293 3.478848 4.239287 6.574644 6.147052 26 C 6.173761 6.693990 8.340136 6.621307 4.732048 27 C 5.223064 5.855460 7.078130 5.367485 4.123092 28 C 7.365593 7.827477 9.446405 7.694822 5.979621 29 C 6.585808 7.120855 8.348064 6.641555 5.508767 30 C 7.548084 8.019542 9.455547 7.708816 6.309742 31 C 8.922468 9.342663 10.755395 9.014486 7.720145 32 H 1.094173 2.815778 2.633904 2.149844 2.107406 33 H 2.795695 1.092980 3.466897 4.149014 2.576944 34 H 2.767799 1.089833 2.828930 4.236848 3.131853 35 H 2.167241 4.189703 3.544210 1.090961 2.747542 36 H 2.172235 4.239925 2.697286 1.092982 3.443008 37 H 2.164269 4.703028 4.012255 1.093117 2.719124 38 H 3.222811 2.410173 2.733639 3.786313 3.751668 39 H 3.765716 3.871028 2.130917 3.652326 4.951402 40 H 5.148336 5.092743 3.427757 5.610883 6.468132 41 H 5.633070 5.711867 3.427783 5.396879 7.033821 42 H 5.102991 2.873889 3.942857 6.408306 5.625210 43 H 4.948194 5.466801 7.199932 5.795883 3.498690 44 H 6.490715 4.461869 5.036972 7.288985 6.982504 45 H 6.361935 6.851469 8.601412 6.938040 4.863848 46 H 4.569896 5.279842 6.242401 4.593752 3.715518 47 H 8.305178 8.718135 10.425659 8.675193 6.876212 48 H 7.048208 7.566989 8.603454 6.962539 6.138925 16 17 18 19 20 16 C 0.000000 17 C 2.371898 0.000000 18 C 6.646781 6.825876 0.000000 19 C 1.385313 2.783651 8.006005 0.000000 20 C 2.759349 1.391797 8.160596 2.425606 0.000000 21 C 3.780478 4.309344 6.824574 4.542479 4.997888 22 C 6.662487 7.301816 1.373777 8.015110 8.567609 23 C 2.368772 2.386291 8.654821 1.387155 1.386273 24 C 7.923004 7.808331 1.470289 9.274127 9.176761 25 C 4.911392 4.343173 7.248194 5.584508 5.077617 26 C 9.128682 9.160544 2.511292 10.495311 10.526838 27 C 8.133679 7.599817 2.482536 9.433626 8.969354 28 C 10.326778 10.157347 3.780612 11.685567 11.536273 29 C 9.454854 8.768748 3.762568 10.737927 10.128066 30 C 10.479040 9.987651 4.273788 11.801819 11.361234 31 C 11.825125 11.206088 5.702399 13.133423 12.569895 32 H 2.737614 3.857394 4.307745 3.969135 4.824763 33 H 4.139908 4.492697 3.628312 5.471861 5.749336 34 H 2.893112 4.122431 4.794684 4.169441 5.117023 35 H 4.553217 3.847221 4.097710 5.571793 4.995980 36 H 3.351230 3.008772 5.347874 4.133283 3.848876 37 H 4.529980 4.636170 4.298134 5.491927 5.579623 38 H 4.023300 2.901091 4.937555 5.078229 4.221759 39 H 3.352667 1.084101 6.619934 3.867692 2.148368 40 H 2.152999 3.867034 8.656158 1.083439 3.411812 41 H 3.843425 2.165833 8.929798 3.401587 1.084154 42 H 3.713393 4.803116 7.099351 4.403808 5.371253 43 H 7.581278 8.341698 2.220483 8.922905 9.593987 44 H 5.797812 4.893516 7.951060 6.367586 5.534621 45 H 9.245729 9.546836 2.745870 10.616043 10.888359 46 H 7.379701 6.648902 2.670317 8.633165 8.004919 47 H 11.253393 11.183335 4.655905 12.621591 12.561596 48 H 9.799856 8.856774 4.629917 11.027454 10.181874 21 22 23 24 25 21 C 0.000000 22 C 6.878213 0.000000 23 C 5.077498 8.854699 0.000000 24 C 7.816270 2.538798 9.810639 0.000000 25 C 2.090859 7.665201 5.633022 7.939754 0.000000 26 C 8.838140 3.026439 11.107655 1.403707 9.034023 27 C 8.005153 3.777750 9.778094 1.403198 7.776932 28 C 9.878948 4.410277 12.214097 2.425851 9.861265 29 C 9.138333 4.959799 11.013107 2.426710 8.718809 30 C 10.020182 5.219451 12.176990 2.803697 9.722112 31 C 11.246618 6.624446 13.448177 4.232326 10.798881 32 H 4.950429 4.211475 4.843220 5.688463 6.038290 33 H 3.198785 3.826703 6.132199 4.656393 3.871256 34 H 2.647053 4.614735 5.108437 6.058974 4.137723 35 H 6.409819 4.869547 5.730039 4.901547 6.526820 36 H 6.153709 5.780786 4.318010 6.399140 6.581651 37 H 7.009641 4.632631 5.933763 5.358620 7.592879 38 H 3.677188 5.673010 5.125363 5.630740 3.139153 39 H 4.688480 7.286747 3.373041 7.433390 4.278433 40 H 5.056402 8.514501 2.162696 9.988011 6.335202 41 H 5.779943 9.440459 2.145443 9.849839 5.541088 42 H 1.081148 6.946324 5.174853 8.206097 3.150453 43 H 7.616792 1.080610 9.826074 2.948993 8.474015 44 H 3.136588 8.483154 6.223636 8.501440 1.081483 45 H 8.972208 2.729132 11.347260 2.165699 9.394867 46 H 7.423924 4.043455 8.879023 2.147225 7.092478 47 H 10.718200 5.069304 13.201058 3.408778 10.760169 48 H 9.480419 5.901834 11.170426 3.409924 8.837881 26 27 28 29 30 26 C 0.000000 27 C 2.414826 0.000000 28 C 1.384959 2.789031 0.000000 29 C 2.790128 1.385864 2.427665 0.000000 30 C 2.412607 2.411802 1.403247 1.402051 0.000000 31 C 3.718275 3.718511 2.452924 2.452870 1.428630 32 H 6.810100 6.141446 8.078073 7.520919 8.394357 33 H 5.714916 4.994481 6.823046 6.229936 7.050515 34 H 7.069945 6.538451 8.293758 7.844289 8.641660 35 H 6.249325 4.677956 7.188377 5.866911 7.029478 36 H 7.702216 6.357671 8.760559 7.599714 8.720910 37 H 6.534514 5.532074 7.629027 6.786205 7.743717 38 H 6.940235 5.308744 7.799317 6.383765 7.561421 39 H 8.815226 7.045970 9.704227 8.122509 9.400827 40 H 11.150435 10.255637 12.389524 11.587384 12.595487 41 H 11.225904 9.511293 12.162477 10.592396 11.879178 42 H 9.159972 8.554293 10.280845 9.743275 10.551933 43 H 2.918444 4.324734 4.255287 5.325134 5.301075 44 H 9.593689 8.189628 10.308649 9.010250 10.044789 45 H 1.084892 3.405064 2.130011 3.874927 3.388747 46 H 3.393585 1.084068 3.873031 2.146971 3.397850 47 H 2.146626 3.873766 1.084741 3.410403 2.159785 48 H 3.875002 2.148222 3.410603 1.084881 2.158631 31 32 33 34 35 31 C 0.000000 32 H 9.794601 0.000000 33 H 8.369040 3.252886 0.000000 34 H 10.003687 2.607064 1.778993 0.000000 35 H 8.270889 3.059427 4.263922 4.748460 0.000000 36 H 10.000034 2.497301 4.715973 4.527846 1.776079 37 H 9.052279 2.474077 4.854196 4.877750 1.774210 38 H 8.729845 4.034382 2.600132 3.460732 3.491327 39 H 10.550563 4.317569 4.530134 4.581344 3.545859 40 H 13.953810 4.493944 6.149601 4.650774 6.441154 41 H 13.025001 5.804562 6.602389 6.116603 5.557816 42 H 11.824349 4.915187 3.581259 2.547219 6.845783 43 H 6.635474 5.143527 4.669310 5.397807 5.925142 44 H 11.024544 6.969201 4.766192 5.189924 7.121374 45 H 4.580988 6.843962 5.887217 7.066288 6.725637 46 H 4.596908 5.574044 4.542944 6.056353 3.800558 47 H 2.675999 8.955901 7.693915 9.119370 8.214324 48 H 2.676145 8.049289 6.741954 8.383721 6.072515 36 37 38 39 40 36 H 0.000000 37 H 1.772230 0.000000 38 H 3.988695 4.821380 0.000000 39 H 3.168397 4.710293 2.413421 0.000000 40 H 4.935260 6.135220 6.056834 4.951040 0.000000 41 H 4.520592 6.287836 4.769850 2.498866 4.300458 42 H 6.420761 7.187224 4.508530 5.358147 4.699389 43 H 6.814830 5.591081 6.669548 8.348146 9.354061 44 H 7.265434 8.338539 3.663219 4.663008 7.153503 45 H 8.022853 6.766074 7.447543 9.313597 11.182251 46 H 5.513826 4.896678 4.431087 6.039229 9.507313 47 H 9.752078 8.553436 8.817596 10.757000 13.287512 48 H 7.836937 7.184458 6.490564 8.104918 11.934623 41 42 43 44 45 41 H 0.000000 42 H 6.243009 0.000000 43 H 10.486025 7.611858 0.000000 44 H 5.809000 4.167616 9.294255 0.000000 45 H 11.659663 9.171496 2.252129 10.036728 0.000000 46 H 8.499273 8.035106 4.797613 7.481269 4.298255 47 H 13.210034 11.072718 4.702271 11.213665 2.451848 48 H 10.541523 10.173161 6.347675 9.012764 4.959778 46 47 48 46 H 0.000000 47 H 4.957772 0.000000 48 H 2.479381 4.306489 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739903 0.0623947 0.0595111 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6151838086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000008 0.000024 -0.000028 Rot= 1.000000 0.000036 0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3540 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3325 550. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893646 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017326 -0.000006084 0.000023624 2 9 0.000003524 -0.000004197 0.000001210 3 9 0.000001418 0.000001759 -0.000002181 4 8 -0.000008495 0.000001990 0.000009261 5 7 0.000002244 -0.000001532 -0.000019218 6 7 -0.000007840 -0.000006201 -0.000010043 7 7 -0.000007368 -0.000002966 0.000019254 8 7 -0.000020042 0.000013385 0.000013488 9 7 0.000011638 0.000005115 -0.000004600 10 6 -0.000003066 0.000009751 -0.000014430 11 6 0.000002857 -0.000007343 -0.000001346 12 6 -0.000000668 -0.000007822 0.000010152 13 6 0.000007477 -0.000004218 0.000034929 14 6 -0.000000895 0.000015755 0.000007074 15 6 -0.000003896 0.000006553 -0.000027763 16 6 0.000012323 0.000007438 -0.000022328 17 6 -0.000006022 0.000000070 -0.000007337 18 6 0.000020080 0.000003396 0.000003577 19 6 -0.000009470 -0.000002393 -0.000006727 20 6 0.000014525 0.000008164 -0.000005800 21 6 0.000007590 0.000003885 0.000006219 22 6 -0.000017935 -0.000005561 -0.000010562 23 6 -0.000009161 -0.000004729 0.000017024 24 6 -0.000013794 -0.000000747 -0.000008340 25 6 0.000015202 -0.000010596 -0.000003158 26 6 -0.000004065 -0.000004021 0.000004385 27 6 0.000000867 -0.000004912 0.000018567 28 6 0.000016631 0.000004480 -0.000008541 29 6 0.000000844 0.000006136 -0.000014664 30 6 -0.000002358 -0.000002612 0.000009929 31 6 -0.000013609 -0.000000204 0.000003615 32 1 -0.000005729 -0.000002728 -0.000005264 33 1 -0.000000662 -0.000001176 0.000003080 34 1 0.000002818 -0.000001625 0.000001216 35 1 0.000000470 -0.000000891 -0.000005802 36 1 -0.000000283 0.000000338 -0.000003038 37 1 0.000002801 0.000000363 -0.000004465 38 1 0.000001911 -0.000004140 0.000001505 39 1 -0.000004715 0.000003065 -0.000002682 40 1 0.000001402 -0.000000601 -0.000000879 41 1 0.000000539 0.000003595 0.000001287 42 1 0.000002608 -0.000008712 0.000000612 43 1 -0.000005365 -0.000003839 -0.000000629 44 1 -0.000001855 0.000001601 0.000008289 45 1 0.000003927 -0.000000411 -0.000006944 46 1 -0.000001573 0.000002429 -0.000002569 47 1 -0.000002815 -0.000001589 -0.000003327 48 1 0.000000659 0.000002584 0.000004341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034929 RMS 0.000008821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020287 RMS 0.000004361 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= -3.03D-08 DEPred=-2.48D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.72D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00010 0.00190 0.00330 0.00363 0.00503 Eigenvalues --- 0.00769 0.00975 0.01315 0.01453 0.01498 Eigenvalues --- 0.01766 0.01794 0.01849 0.02043 0.02063 Eigenvalues --- 0.02063 0.02125 0.02131 0.02160 0.02169 Eigenvalues --- 0.02172 0.02179 0.02194 0.02204 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02280 Eigenvalues --- 0.02420 0.02485 0.02509 0.02844 0.03833 Eigenvalues --- 0.04762 0.04945 0.05300 0.05443 0.05597 Eigenvalues --- 0.05614 0.05688 0.05753 0.05887 0.06194 Eigenvalues --- 0.06725 0.08049 0.08773 0.09411 0.12718 Eigenvalues --- 0.14874 0.15898 0.15964 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16028 Eigenvalues --- 0.16072 0.16183 0.16233 0.16672 0.17077 Eigenvalues --- 0.17745 0.18668 0.19814 0.22006 0.22288 Eigenvalues --- 0.22675 0.23067 0.23585 0.23859 0.24031 Eigenvalues --- 0.24325 0.24511 0.24829 0.24989 0.25009 Eigenvalues --- 0.25102 0.25739 0.25830 0.26340 0.26612 Eigenvalues --- 0.27527 0.28090 0.28694 0.29406 0.31398 Eigenvalues --- 0.31843 0.33221 0.33805 0.34024 0.34447 Eigenvalues --- 0.34480 0.34514 0.34698 0.34829 0.35166 Eigenvalues --- 0.35399 0.35401 0.35460 0.35490 0.35513 Eigenvalues --- 0.35579 0.35643 0.35875 0.35969 0.36635 Eigenvalues --- 0.36731 0.40737 0.41625 0.41715 0.42388 Eigenvalues --- 0.42807 0.43079 0.44794 0.45427 0.46317 Eigenvalues --- 0.46713 0.46905 0.47413 0.47521 0.47636 Eigenvalues --- 0.48224 0.48331 0.49218 0.51853 0.52761 Eigenvalues --- 0.53047 0.55213 0.56488 0.60810 0.61534 Eigenvalues --- 0.64176 0.68347 1.26684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.04829368D-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: 1.30553 0.01278 -0.31831 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00165214 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30702 0.00002 -0.00001 0.00005 0.00004 3.30706 R2 3.23550 -0.00001 0.00001 -0.00003 -0.00002 3.23548 R3 2.55532 0.00000 0.00000 0.00001 0.00001 2.55533 R4 2.53404 -0.00000 -0.00003 0.00000 -0.00002 2.53402 R5 2.65672 -0.00001 0.00000 -0.00002 -0.00002 2.65670 R6 1.84692 -0.00001 -0.00001 0.00000 -0.00001 1.84692 R7 2.55385 -0.00002 -0.00000 -0.00002 -0.00002 2.55382 R8 2.73969 0.00000 -0.00003 0.00002 -0.00001 2.73968 R9 2.53619 0.00000 0.00002 -0.00000 0.00002 2.53621 R10 2.45464 -0.00000 0.00001 -0.00001 0.00000 2.45464 R11 2.60313 0.00001 -0.00000 0.00002 0.00001 2.60315 R12 2.50146 -0.00000 0.00001 -0.00001 -0.00000 2.50146 R13 2.50268 0.00001 -0.00001 0.00001 -0.00000 2.50268 R14 2.55773 0.00001 -0.00000 0.00002 0.00001 2.55774 R15 2.19845 0.00001 0.00000 0.00000 0.00001 2.19846 R16 2.95193 -0.00000 0.00003 0.00000 0.00003 2.95196 R17 2.92389 -0.00000 0.00001 -0.00000 0.00001 2.92390 R18 2.90099 -0.00001 -0.00000 -0.00001 -0.00002 2.90097 R19 2.89355 -0.00001 -0.00000 -0.00002 -0.00002 2.89353 R20 2.84572 -0.00001 0.00001 -0.00001 -0.00001 2.84571 R21 2.06769 0.00000 -0.00000 0.00000 -0.00000 2.06768 R22 2.06543 -0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05949 -0.00000 -0.00001 -0.00000 -0.00001 2.05948 R24 2.63802 -0.00002 0.00001 -0.00002 -0.00001 2.63800 R25 2.64005 0.00001 -0.00000 0.00002 0.00002 2.64007 R26 2.06162 0.00000 -0.00000 0.00000 0.00000 2.06162 R27 2.06544 0.00000 -0.00001 0.00000 -0.00001 2.06543 R28 2.06569 0.00000 -0.00001 0.00000 -0.00000 2.06569 R29 2.61786 0.00001 -0.00002 0.00001 -0.00001 2.61785 R30 2.63011 -0.00001 0.00000 -0.00001 -0.00001 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77844 -0.00000 0.00002 -0.00000 0.00001 2.77846 R34 2.62134 -0.00001 0.00003 -0.00001 0.00001 2.62135 R35 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61968 0.00001 -0.00000 0.00002 0.00001 2.61969 R37 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00001 2.04307 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00001 2.04205 R40 2.65262 0.00001 0.00000 0.00002 0.00002 2.65264 R41 2.65166 -0.00001 0.00002 -0.00001 0.00001 2.65166 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R43 2.61719 0.00001 -0.00000 0.00001 0.00000 2.61720 R44 2.05015 -0.00001 -0.00001 -0.00001 -0.00001 2.05013 R45 2.61890 0.00001 -0.00001 0.00000 -0.00000 2.61890 R46 2.04859 0.00000 -0.00001 0.00000 -0.00001 2.04859 R47 2.65175 -0.00001 0.00001 -0.00001 0.00000 2.65176 R48 2.04986 -0.00000 -0.00000 -0.00000 -0.00001 2.04986 R49 2.64949 0.00000 0.00000 -0.00000 0.00000 2.64949 R50 2.05013 -0.00000 0.00000 -0.00001 -0.00000 2.05012 R51 2.69972 -0.00000 -0.00001 -0.00000 -0.00002 2.69970 A1 1.56313 -0.00000 -0.00000 -0.00001 -0.00002 1.56312 A2 1.86978 0.00000 -0.00003 -0.00001 -0.00004 1.86974 A3 2.09783 0.00000 0.00001 0.00003 0.00004 2.09787 A4 1.91022 -0.00000 0.00000 -0.00001 -0.00000 1.91021 A5 2.27475 -0.00000 -0.00002 -0.00002 -0.00003 2.27472 A6 1.95697 -0.00000 -0.00001 0.00001 0.00000 1.95697 A7 1.79355 0.00000 -0.00002 0.00001 -0.00000 1.79354 A8 1.79178 -0.00001 -0.00001 -0.00002 -0.00003 1.79176 A9 1.87353 0.00000 -0.00000 -0.00002 -0.00002 1.87351 A10 1.90491 0.00000 -0.00003 0.00003 -0.00001 1.90490 A11 1.93154 0.00000 0.00001 0.00002 0.00003 1.93157 A12 1.91902 -0.00000 -0.00000 0.00000 -0.00000 1.91901 A13 1.90835 -0.00000 -0.00001 -0.00002 -0.00002 1.90833 A14 1.92581 0.00000 0.00003 -0.00001 0.00002 1.92583 A15 1.94242 0.00000 0.00001 -0.00000 0.00001 1.94243 A16 1.97251 -0.00000 -0.00002 -0.00001 -0.00002 1.97249 A17 1.85454 -0.00000 -0.00004 0.00000 -0.00003 1.85451 A18 1.92003 -0.00000 -0.00001 -0.00001 -0.00002 1.92001 A19 1.89898 -0.00000 0.00003 -0.00001 0.00002 1.89900 A20 1.87155 0.00000 0.00002 0.00002 0.00004 1.87159 A21 1.94726 -0.00001 -0.00003 0.00001 -0.00002 1.94724 A22 1.89205 0.00000 0.00002 -0.00000 0.00002 1.89207 A23 1.87702 0.00000 -0.00000 -0.00001 -0.00001 1.87700 A24 1.89590 0.00000 -0.00004 0.00003 -0.00001 1.89588 A25 1.94516 0.00000 0.00004 -0.00001 0.00003 1.94519 A26 1.90546 -0.00000 0.00001 -0.00001 -0.00000 1.90546 A27 2.14823 0.00000 -0.00001 0.00001 0.00001 2.14823 A28 2.10594 -0.00000 0.00001 -0.00000 0.00001 2.10594 A29 2.02901 -0.00000 0.00000 -0.00001 -0.00001 2.02900 A30 1.92608 0.00001 -0.00000 0.00003 0.00003 1.92610 A31 1.93090 0.00000 -0.00001 0.00000 -0.00000 1.93089 A32 1.91975 -0.00000 -0.00001 -0.00000 -0.00002 1.91973 A33 1.89941 -0.00000 0.00001 -0.00000 0.00000 1.89941 A34 1.89630 -0.00000 0.00001 -0.00002 -0.00001 1.89629 A35 1.89063 0.00000 0.00001 -0.00000 0.00000 1.89063 A36 1.98164 0.00000 0.00001 -0.00001 0.00000 1.98164 A37 2.10808 -0.00000 0.00003 -0.00001 0.00002 2.10810 A38 2.19308 0.00000 -0.00003 0.00001 -0.00002 2.19306 A39 2.08308 -0.00001 -0.00001 -0.00001 -0.00002 2.08306 A40 2.04178 -0.00000 0.00001 -0.00001 -0.00000 2.04178 A41 2.15833 0.00001 -0.00000 0.00002 0.00002 2.15834 A42 2.13457 0.00000 0.00000 0.00000 0.00000 2.13457 A43 2.05638 0.00001 -0.00001 0.00002 0.00002 2.05640 A44 2.09220 -0.00001 0.00001 -0.00002 -0.00002 2.09218 A45 1.99998 -0.00000 0.00001 -0.00002 -0.00002 1.99996 A46 2.07734 -0.00000 0.00003 -0.00003 0.00000 2.07735 A47 2.20587 0.00001 -0.00004 0.00005 0.00002 2.20588 A48 2.04876 -0.00000 0.00001 -0.00000 0.00000 2.04876 A49 2.11046 -0.00000 0.00003 -0.00001 0.00002 2.11048 A50 2.12397 0.00000 -0.00004 0.00001 -0.00002 2.12395 A51 2.06653 0.00000 0.00000 0.00001 0.00001 2.06653 A52 2.12117 -0.00000 0.00001 -0.00001 -0.00000 2.12117 A53 2.09549 0.00000 -0.00001 -0.00000 -0.00001 2.09548 A54 1.92716 0.00001 0.00001 0.00001 0.00002 1.92718 A55 2.14417 -0.00001 -0.00001 -0.00003 -0.00004 2.14413 A56 2.21183 0.00000 0.00000 0.00002 0.00002 2.21186 A57 1.92303 0.00001 -0.00000 0.00003 0.00003 1.92306 A58 2.10560 -0.00001 -0.00001 -0.00004 -0.00005 2.10555 A59 2.25455 0.00000 0.00002 0.00001 0.00002 2.25458 A60 2.06900 0.00000 -0.00001 0.00001 0.00001 2.06901 A61 2.08501 -0.00000 0.00001 -0.00001 0.00001 2.08502 A62 2.12917 -0.00000 -0.00001 -0.00001 -0.00001 2.12916 A63 2.12562 0.00001 -0.00003 0.00006 0.00003 2.12564 A64 2.08579 -0.00001 0.00002 -0.00004 -0.00001 2.08577 A65 2.07178 -0.00000 0.00001 -0.00002 -0.00001 2.07177 A66 2.00204 0.00000 0.00002 -0.00000 0.00002 2.00205 A67 2.12290 -0.00000 -0.00002 0.00001 -0.00001 2.12289 A68 2.15824 -0.00000 0.00000 -0.00001 -0.00001 2.15823 A69 2.10996 0.00000 0.00000 0.00000 0.00000 2.10996 A70 2.10199 0.00000 -0.00000 0.00004 0.00003 2.10202 A71 2.07123 -0.00000 0.00000 -0.00004 -0.00004 2.07119 A72 2.11071 0.00001 -0.00001 0.00002 0.00001 2.11073 A73 2.07373 -0.00000 0.00000 -0.00001 -0.00001 2.07373 A74 2.09874 -0.00000 0.00000 -0.00001 -0.00001 2.09873 A75 2.09143 -0.00000 -0.00001 0.00000 -0.00001 2.09142 A76 2.09859 0.00000 0.00001 -0.00000 0.00000 2.09860 A77 2.09316 0.00000 0.00000 0.00000 0.00000 2.09317 A78 2.09065 -0.00000 -0.00000 -0.00001 -0.00001 2.09063 A79 2.09969 0.00000 -0.00000 0.00001 0.00001 2.09970 A80 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.09184 0.00000 0.00001 0.00000 0.00001 2.09185 A82 2.09498 -0.00000 -0.00001 -0.00000 -0.00001 2.09497 A83 2.09636 -0.00000 0.00000 -0.00000 0.00000 2.09636 A84 3.14147 -0.00000 0.00003 -0.00000 0.00003 3.14150 A85 3.14141 0.00000 0.00001 0.00002 0.00003 3.14144 D1 0.00684 0.00000 0.00003 0.00005 0.00008 0.00692 D2 3.12043 0.00000 0.00006 0.00004 0.00010 3.12052 D3 -0.00374 -0.00000 -0.00000 -0.00005 -0.00006 -0.00380 D4 3.13807 -0.00000 0.00024 -0.00004 0.00020 3.13826 D5 -2.80354 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0.00000 -0.00010 0.00001 -0.00009 -3.13588 D24 0.00586 0.00000 -0.00002 0.00004 0.00002 0.00588 D25 -3.14038 0.00000 -0.00002 0.00004 0.00002 -3.14037 D26 0.00694 -0.00000 0.00002 -0.00005 -0.00002 0.00692 D27 3.14120 0.00000 -0.00003 0.00007 0.00004 3.14124 D28 -0.00813 0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D29 3.13823 0.00000 -0.00000 0.00001 0.00001 3.13823 D30 -0.92236 0.00000 -0.00008 -0.00002 -0.00011 -0.92247 D31 1.24836 -0.00000 -0.00009 -0.00004 -0.00014 1.24822 D32 -2.98699 0.00000 -0.00011 -0.00001 -0.00012 -2.98711 D33 -2.99252 -0.00000 -0.00004 -0.00005 -0.00009 -2.99261 D34 -0.82181 -0.00000 -0.00005 -0.00007 -0.00012 -0.82192 D35 1.22603 0.00000 -0.00006 -0.00004 -0.00010 1.22593 D36 1.17380 0.00000 -0.00007 -0.00003 -0.00010 1.17370 D37 -2.93867 -0.00000 -0.00008 -0.00004 -0.00013 -2.93879 D38 -0.89083 0.00000 -0.00010 -0.00002 -0.00011 -0.89094 D39 1.15770 -0.00000 0.00016 -0.00006 0.00010 1.15780 D40 -0.92695 0.00000 0.00018 -0.00008 0.00010 -0.92686 D41 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0.00000 0.00014 -0.00011 0.00003 1.02009 D60 -3.11744 -0.00000 0.00010 -0.00012 -0.00002 -3.11747 D61 1.06264 -0.00000 0.00010 -0.00014 -0.00004 1.06260 D62 -1.02541 -0.00000 0.00011 -0.00013 -0.00003 -1.02543 D63 1.93259 -0.00000 -0.00043 -0.00021 -0.00063 1.93196 D64 -1.24060 -0.00000 -0.00039 -0.00023 -0.00062 -1.24122 D65 -2.16769 -0.00000 -0.00042 -0.00023 -0.00065 -2.16834 D66 0.94230 -0.00000 -0.00039 -0.00024 -0.00063 0.94167 D67 -0.10522 -0.00000 -0.00038 -0.00022 -0.00061 -0.10583 D68 3.00477 -0.00000 -0.00035 -0.00024 -0.00059 3.00418 D69 -0.00105 -0.00000 -0.00000 0.00001 0.00001 -0.00105 D70 3.14153 0.00000 0.00002 0.00002 0.00004 3.14157 D71 3.13564 -0.00000 -0.00002 -0.00003 -0.00005 3.13559 D72 -0.00495 -0.00000 -0.00000 -0.00002 -0.00002 -0.00497 D73 3.14105 -0.00000 -0.00001 -0.00002 -0.00003 3.14102 D74 0.00780 -0.00000 -0.00002 -0.00002 -0.00004 0.00777 D75 0.00423 0.00000 0.00001 0.00002 0.00003 0.00425 D76 -3.12902 0.00000 0.00000 0.00002 0.00002 -3.12901 D77 -3.13850 0.00000 0.00002 0.00002 0.00003 -3.13846 D78 0.00311 0.00000 0.00001 0.00002 0.00003 0.00314 D79 0.00212 0.00000 -0.00000 0.00001 0.00000 0.00213 D80 -3.13945 -0.00000 -0.00001 0.00001 -0.00000 -3.13945 D81 -0.00080 -0.00000 -0.00001 -0.00001 -0.00002 -0.00081 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D83 3.13229 -0.00000 0.00000 -0.00001 -0.00001 3.13228 D84 -0.00793 0.00000 0.00001 -0.00000 0.00000 -0.00792 D85 0.00025 0.00000 -0.00002 0.00005 0.00003 0.00027 D86 -3.14159 0.00000 -0.00029 0.00003 -0.00025 3.14134 D87 3.14096 0.00000 0.00013 0.00003 0.00016 3.14112 D88 -0.00088 0.00000 -0.00014 0.00002 -0.00012 -0.00100 D89 -3.09645 0.00000 -0.00209 0.00001 -0.00208 -3.09853 D90 0.04569 -0.00000 -0.00211 0.00001 -0.00210 0.04359 D91 0.04606 -0.00000 -0.00224 0.00003 -0.00222 0.04384 D92 -3.09498 -0.00000 -0.00227 0.00002 -0.00224 -3.09723 D93 -3.14145 -0.00000 -0.00001 -0.00000 -0.00001 -3.14146 D94 0.00167 0.00000 0.00001 0.00000 0.00001 0.00168 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00001 0.00012 D96 -3.13994 0.00000 0.00001 0.00000 0.00001 -3.13992 D97 3.14083 0.00000 0.00001 0.00001 0.00002 3.14085 D98 -0.00230 0.00000 -0.00000 -0.00000 -0.00000 -0.00231 D99 -0.00212 0.00000 0.00001 -0.00000 0.00000 -0.00211 D100 3.13793 -0.00000 -0.00000 -0.00001 -0.00001 3.13792 D101 -3.13945 -0.00000 -0.00014 -0.00000 -0.00014 -3.13959 D102 0.00544 -0.00000 -0.00032 0.00002 -0.00030 0.00514 D103 0.00160 -0.00000 -0.00012 0.00000 -0.00012 0.00148 D104 -3.13670 0.00000 -0.00030 0.00002 -0.00028 -3.13698 D105 3.13989 0.00000 0.00012 -0.00001 0.00012 3.14000 D106 -0.00030 0.00000 0.00009 -0.00000 0.00009 -0.00021 D107 -0.00117 -0.00000 0.00010 -0.00001 0.00009 -0.00108 D108 -3.14136 -0.00000 0.00007 -0.00000 0.00007 -3.14129 D109 -0.00092 0.00000 0.00005 0.00001 0.00006 -0.00086 D110 -3.14095 0.00000 -0.00002 0.00001 -0.00001 -3.14096 D111 3.13743 0.00000 0.00023 -0.00001 0.00022 3.13765 D112 -0.00260 0.00000 0.00015 -0.00001 0.00014 -0.00245 D113 0.00008 0.00000 -0.00002 0.00001 -0.00001 0.00007 D114 -3.14080 0.00000 -0.00005 0.00001 -0.00004 -3.14084 D115 3.14025 0.00000 0.00001 0.00000 0.00002 3.14026 D116 -0.00063 0.00000 -0.00002 0.00000 -0.00001 -0.00065 D117 -0.00019 -0.00000 0.00003 -0.00001 0.00002 -0.00017 D118 -3.14138 0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D119 3.13984 -0.00000 0.00011 -0.00001 0.00010 3.13994 D120 -0.00135 0.00000 0.00008 -0.00001 0.00007 -0.00128 D121 0.00061 -0.00000 -0.00005 0.00000 -0.00005 0.00056 D122 -3.14139 -0.00000 -0.00001 -0.00000 -0.00002 -3.14141 D123 3.14150 0.00000 -0.00002 -0.00000 -0.00002 3.14148 D124 -0.00050 -0.00000 0.00002 -0.00000 0.00001 -0.00049 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.011070 0.000006 NO RMS Displacement 0.001652 0.000004 NO Predicted change in Energy=-1.392761D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751055 -1.719320 2.564934 2 9 0 -3.568895 -1.134688 1.735676 3 9 0 -7.011473 -1.111166 -1.432940 4 8 0 -0.872676 0.282895 -1.261645 5 7 0 -2.125584 2.041395 0.723335 6 7 0 1.548928 -1.019457 0.232736 7 7 0 -1.817944 2.740131 -0.391776 8 7 0 -3.477638 3.763923 0.739294 9 7 0 8.654059 0.945572 -1.667997 10 6 0 -1.560313 -0.212554 -0.139975 11 6 0 -0.887676 -1.564884 0.258718 12 6 0 -1.434584 0.802199 1.021267 13 6 0 -3.037879 -0.459174 -0.475528 14 6 0 -0.806665 -2.519119 -0.936025 15 6 0 0.477412 -1.386121 0.868859 16 6 0 -3.968925 -0.903811 0.464783 17 6 0 -3.519294 -0.248451 -1.769987 18 6 0 2.651132 -0.971375 1.057605 19 6 0 -5.304592 -1.130185 0.175252 20 6 0 -4.851434 -0.461807 -2.111993 21 6 0 -3.116083 2.663534 1.381440 22 6 0 2.403783 -1.320352 2.363094 23 6 0 -5.723147 -0.899617 -1.127002 24 6 0 3.947024 -0.565933 0.493643 25 6 0 -2.659053 3.760882 -0.338608 26 6 0 5.117114 -0.545838 1.268828 27 6 0 4.025518 -0.186597 -0.855029 28 6 0 6.327767 -0.158374 0.719001 29 6 0 5.231234 0.202581 -1.416636 30 6 0 6.392311 0.219363 -0.630908 31 6 0 7.638900 0.619557 -1.202590 32 1 0 -1.528945 -2.011928 1.024313 33 1 0 -0.376040 1.025949 1.176265 34 1 0 -1.855494 0.405184 1.944815 35 1 0 -0.152261 -2.108271 -1.706192 36 1 0 -1.798059 -2.682832 -1.366069 37 1 0 -0.406888 -3.485012 -0.616443 38 1 0 -1.069279 1.238429 -1.320878 39 1 0 -2.815170 0.085590 -2.523579 40 1 0 -5.989766 -1.473815 0.940953 41 1 0 -5.211587 -0.294780 -3.120846 42 1 0 -3.529602 2.290181 2.307984 43 1 0 3.087027 -1.364434 3.199121 44 1 0 -2.672772 4.524989 -1.103822 45 1 0 5.089458 -0.837684 2.313354 46 1 0 3.122933 -0.201172 -1.455300 47 1 0 7.225607 -0.147320 1.327622 48 1 0 5.280053 0.494535 -2.460351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437503 0.000000 3 F 8.752697 4.678891 0.000000 4 O 4.613900 4.273532 6.297427 0.000000 5 N 5.080307 3.632559 6.201619 2.932959 0.000000 6 N 2.562335 5.335187 8.721431 3.129450 4.807446 7 N 5.935368 4.754588 6.548989 2.772763 1.351424 8 N 7.161059 4.999750 6.401022 4.786140 2.189842 9 N 9.352905 12.857414 15.801719 9.558396 11.095945 10 C 3.863845 2.898759 5.674012 1.405865 2.478936 11 C 2.833359 3.091183 6.369338 2.392909 3.841033 12 C 3.676681 2.969377 6.386376 2.407718 1.449776 13 C 5.018804 2.372282 4.138984 2.420072 2.919315 14 C 3.914446 4.084673 6.381920 2.821643 5.029047 15 C 1.750021 4.145744 7.839470 3.024467 4.306348 16 C 5.230096 1.352220 3.591858 3.738393 3.484106 17 C 6.260262 3.616290 3.612920 2.746876 3.660940 18 C 2.538061 6.259009 9.979394 4.401061 5.657344 19 C 6.536706 2.334006 2.345227 4.868608 4.523870 20 C 7.405597 4.111232 2.355536 4.136204 4.662120 21 C 5.963625 3.841486 6.110905 4.205498 1.342105 22 C 1.712141 6.008412 10.153851 5.142404 5.874123 23 C 7.497840 3.590402 1.340946 4.994350 5.001576 24 C 3.979293 7.639056 11.139914 5.199140 6.612677 25 C 7.077571 5.394170 6.624045 4.017404 2.090202 26 C 4.703130 8.718455 12.438721 6.554974 7.710254 27 C 4.976695 8.079959 11.090716 4.937414 6.729876 28 C 6.078136 9.996537 13.545258 7.480913 8.734882 29 C 6.294332 9.442862 12.313004 6.106405 7.879308 30 C 6.767250 10.327624 13.493517 7.292592 8.815232 31 C 8.191887 11.718595 14.754048 8.518437 10.053655 32 H 2.767225 2.331734 6.075161 3.304921 4.108040 33 H 3.276469 3.895590 7.443399 2.596572 2.072965 34 H 3.419380 2.313156 6.347651 3.355930 2.059647 35 H 4.382897 4.946485 6.936691 2.536591 5.197724 36 H 4.783213 3.892742 5.445576 3.108501 5.176022 37 H 3.818333 4.588548 7.065575 3.851021 5.940547 38 H 5.211663 4.606766 6.390840 0.977347 2.437077 39 H 6.470598 4.494267 4.497853 2.324799 3.852681 40 H 6.938030 2.570449 2.609744 5.841410 5.228380 41 H 8.361250 5.195160 2.599058 4.755679 5.455167 42 H 5.870788 3.472580 6.138983 4.881671 2.131730 43 H 2.446406 6.818780 11.113048 6.188002 6.700784 44 H 8.010853 6.395134 7.120315 4.610924 3.131478 45 H 4.434221 8.682685 12.670519 7.041545 7.929319 46 H 4.908448 7.472239 10.175204 4.029481 6.109214 47 H 6.776573 10.847243 14.534241 8.513024 9.622911 48 H 7.118039 9.927986 12.438468 6.271983 8.208051 6 7 8 9 10 6 N 0.000000 7 N 5.085306 0.000000 8 N 6.957276 2.254341 0.000000 9 N 7.612950 10.701029 12.685276 0.000000 10 C 3.233787 2.974580 4.501291 10.392761 0.000000 11 C 2.497038 4.452156 5.944329 10.052826 1.562111 12 C 3.583512 2.428834 3.609070 10.441906 1.547261 13 C 4.674863 3.425027 4.416302 11.836245 1.535128 14 C 3.027177 5.383178 7.029752 10.101740 2.553806 15 C 1.298938 4.887107 6.494779 8.872992 2.558774 16 C 5.523941 4.317259 4.701538 12.934786 2.577786 17 C 5.503837 3.704819 4.732586 12.232196 2.548693 18 C 1.377526 5.987372 7.751529 6.865764 4.443678 19 C 6.854655 5.239998 5.254350 14.232015 3.867950 20 C 6.839104 4.734302 5.279578 13.585882 3.844796 21 C 6.053616 2.198937 1.324361 12.279523 3.606523 22 C 2.315112 6.473006 7.942147 7.774963 4.817326 23 C 7.399076 5.388779 5.502179 14.505221 4.333067 24 C 2.454511 6.704393 8.598466 5.395693 5.554918 25 C 6.394152 1.323716 1.353500 11.733701 4.127333 26 C 3.745632 7.851766 9.629342 4.833137 6.832557 27 C 2.830263 6.551823 8.628199 4.833851 5.631472 28 C 4.880085 8.717096 10.560815 3.511138 7.934896 29 C 4.215825 7.561773 9.652753 3.511545 6.922955 30 C 5.073354 8.591842 10.576260 2.591994 7.979461 31 C 6.467944 9.725541 11.714751 1.163372 9.297692 32 H 3.329398 4.966980 6.102385 10.940242 2.143431 33 H 2.963011 2.734275 4.160212 9.467786 2.160760 34 H 4.068280 3.303489 3.919918 11.126326 2.194329 35 H 2.799821 5.292371 7.177827 9.320873 2.833617 36 H 4.065134 5.509825 6.986716 11.068118 2.768051 37 H 3.259644 6.387015 7.988403 10.140838 3.502340 38 H 3.790353 1.918030 4.052483 9.733938 1.934166 39 H 5.278613 3.547623 4.961384 11.533205 2.710190 40 H 7.585507 6.077631 5.812517 15.069892 4.730670 41 H 7.581307 5.308043 5.863474 13.996620 4.714250 42 H 6.407170 3.228147 2.152999 12.886349 4.016751 43 H 3.359197 7.334898 8.685944 7.747052 5.837307 44 H 7.095775 2.103202 2.150373 11.892335 4.960936 45 H 4.110641 8.235939 9.851274 5.633608 7.115410 46 H 2.448785 5.847616 8.006608 5.652753 4.864463 47 H 5.846716 9.647772 11.410671 3.494084 8.907888 48 H 4.844191 7.726789 9.880475 3.495021 7.257736 11 12 13 14 15 11 C 0.000000 12 C 2.546305 0.000000 13 C 2.526872 2.530219 0.000000 14 C 1.531189 3.905948 3.071441 0.000000 15 C 1.505886 2.909931 3.876064 2.488000 0.000000 16 C 3.158098 3.105323 1.395971 3.817247 4.490637 17 C 3.574081 3.638816 1.397065 3.634527 4.922546 18 C 3.676089 4.454207 5.914194 4.280938 2.220968 19 C 4.439040 4.407585 2.451889 4.836882 5.829079 20 C 4.748519 4.805194 2.442746 4.687813 6.175470 21 C 4.909767 2.534113 3.633971 6.128943 5.438349 22 C 3.914319 4.586806 6.197668 4.756911 2.438846 23 C 5.073912 5.089500 2.798049 5.179871 6.532004 24 C 4.942410 5.577803 7.052628 5.334458 3.584928 25 C 5.644321 3.478848 4.239236 6.574699 6.147115 26 C 6.173838 6.693522 8.339916 6.621659 4.732112 27 C 5.222985 5.857552 7.078834 5.366303 4.123069 28 C 7.365646 7.827398 9.446306 7.694956 5.979672 29 C 6.585727 7.122924 8.348762 6.640396 5.508746 30 C 7.548058 8.020578 9.455847 7.708284 6.309748 31 C 8.922427 9.343823 10.755738 9.013874 7.720140 32 H 1.094171 2.815710 2.633903 2.149850 2.107432 33 H 2.795725 1.092980 3.466900 4.149062 2.577006 34 H 2.767808 1.089828 2.828994 4.236842 3.131917 35 H 2.167251 4.189776 3.544128 1.090962 2.747522 36 H 2.172220 4.239921 2.697198 1.092979 3.442983 37 H 2.164245 4.703024 4.012189 1.093116 2.719091 38 H 3.222836 2.410267 2.733470 3.786324 3.751728 39 H 3.765698 3.871109 2.130935 3.652251 4.951330 40 H 5.148307 5.092777 3.427762 5.610726 6.468174 41 H 5.633012 5.711936 3.427789 5.396709 7.033738 42 H 5.103018 2.873819 3.943182 6.408382 5.625161 43 H 4.948172 5.466472 7.199792 5.795996 3.498669 44 H 6.490735 4.461869 5.036858 7.289031 6.982575 45 H 6.362113 6.849951 8.600857 6.939017 4.863982 46 H 4.569743 5.283096 6.243566 4.591760 3.715454 47 H 8.305263 8.717473 10.425341 8.675651 6.876280 48 H 7.048080 7.569853 8.604480 6.960878 6.138882 16 17 18 19 20 16 C 0.000000 17 C 2.371890 0.000000 18 C 6.646891 6.825838 0.000000 19 C 1.385308 2.783648 8.006080 0.000000 20 C 2.759340 1.391792 8.160546 2.425607 0.000000 21 C 3.780681 4.309724 6.824822 4.542770 4.998326 22 C 6.662470 7.301656 1.373778 8.015102 8.567478 23 C 2.368774 2.386297 8.654838 1.387161 1.386279 24 C 7.923210 7.808376 1.470297 9.274274 9.176767 25 C 4.911269 4.343226 7.248568 5.584394 5.077650 26 C 9.128568 9.160262 2.511327 10.495205 10.526584 27 C 8.134336 7.600340 2.482535 9.434128 8.969725 28 C 10.326770 10.157155 3.780644 11.685540 11.536080 29 C 9.455515 8.769266 3.762575 10.738435 10.128431 30 C 10.479374 9.987806 4.273799 11.802064 11.361312 31 C 11.825498 11.206279 5.702402 13.133699 12.569996 32 H 2.737609 3.857389 4.307772 3.969116 4.824750 33 H 4.139929 4.492722 3.628657 5.471889 5.749366 34 H 2.893191 4.122526 4.794970 4.169531 5.117129 35 H 4.553107 3.847066 4.097575 5.571624 4.995773 36 H 3.351059 3.008657 5.347764 4.133057 3.848695 37 H 4.529873 4.636061 4.297941 5.491766 5.579464 38 H 4.023149 2.900877 4.937801 5.078052 4.221535 39 H 3.352666 1.084101 6.619858 3.867689 2.148352 40 H 2.153007 3.867032 8.656279 1.083440 3.411808 41 H 3.843417 2.165830 8.929702 3.401590 1.084155 42 H 3.713756 4.803604 7.099484 4.404321 5.371860 43 H 7.581243 8.341519 2.220493 8.922887 9.593843 44 H 5.797620 4.893476 7.951462 6.367377 5.534538 45 H 9.245318 9.546282 2.745945 10.615711 10.887897 46 H 7.380709 6.649846 2.670300 8.633941 8.005604 47 H 11.253192 11.182947 4.655942 12.621405 12.561240 48 H 9.800785 8.857604 4.629918 11.028184 10.182484 21 22 23 24 25 21 C 0.000000 22 C 6.877784 0.000000 23 C 5.077904 8.854648 0.000000 24 C 7.816976 2.538816 9.810711 0.000000 25 C 2.090840 7.664884 5.632982 7.940669 0.000000 26 C 8.837323 3.026459 11.107494 1.403719 9.033298 27 C 8.007964 3.777795 9.778488 1.403201 7.780280 28 C 9.878679 4.410315 12.213996 2.425866 9.861138 29 C 9.141292 4.959855 11.013501 2.426721 8.722401 30 C 10.021631 5.219495 12.177133 2.803700 9.723939 31 C 11.248321 6.624485 13.448343 4.232321 10.801029 32 H 4.950403 4.211528 4.843214 5.688475 6.038214 33 H 3.198690 3.826370 6.132243 4.657139 3.871285 34 H 2.647002 4.614529 5.108552 6.059553 4.137684 35 H 6.409979 4.869627 5.729841 4.901247 6.526963 36 H 6.153830 5.780873 4.317792 6.398888 6.581675 37 H 7.009699 4.632847 5.933594 5.358159 7.592919 38 H 3.677343 5.672845 5.125165 5.631297 3.139268 39 H 4.688871 7.286544 3.373039 7.433397 4.278579 40 H 5.056652 8.514559 2.162689 9.988200 6.335059 41 H 5.780426 9.440299 2.145445 9.849782 5.541179 42 H 1.081145 6.945794 5.175479 8.206654 3.150439 43 H 7.616237 1.080605 9.826015 2.949036 8.473596 44 H 3.136569 8.482861 6.223478 8.502416 1.081481 45 H 8.969833 2.729156 11.346908 2.165722 9.392505 46 H 7.428254 4.043497 8.879681 2.147220 7.097622 47 H 10.717012 5.069338 13.200809 3.408792 10.759036 48 H 9.484673 5.901895 11.171030 3.409932 8.843089 26 27 28 29 30 26 C 0.000000 27 C 2.414830 0.000000 28 C 1.384961 2.789036 0.000000 29 C 2.790138 1.385862 2.427678 0.000000 30 C 2.412604 2.411793 1.403249 1.402052 0.000000 31 C 3.718260 3.718497 2.452909 2.452864 1.428622 32 H 6.810236 6.141320 8.078168 7.520791 8.394326 33 H 5.714352 4.997012 6.822957 6.232382 7.051740 34 H 7.069559 6.540307 8.293731 7.846152 8.642637 35 H 6.249660 4.676660 7.188493 5.865654 7.028907 36 H 7.702535 6.356603 8.760677 7.598626 8.720399 37 H 6.535105 5.530162 7.629254 6.784326 7.742849 38 H 6.939859 5.310807 7.799260 6.385813 7.562399 39 H 8.814885 7.046500 9.703976 8.123031 9.400948 40 H 11.150401 10.256139 12.389563 11.587897 12.595771 41 H 11.225610 9.511558 12.162225 10.592648 11.879166 42 H 9.159070 8.556805 10.280468 9.745928 10.553187 43 H 2.918457 4.324835 4.255347 5.325258 5.301174 44 H 9.592971 8.193169 10.308554 9.014121 10.046781 45 H 1.084884 3.405075 2.129984 3.874929 3.388725 46 H 3.393586 1.084065 3.873032 2.146962 3.397838 47 H 2.146628 3.873768 1.084738 3.410412 2.159787 48 H 3.875010 2.148223 3.410612 1.084879 2.158633 31 32 33 34 35 31 C 0.000000 32 H 9.794550 0.000000 33 H 8.370387 3.252842 0.000000 34 H 10.004781 2.606989 1.778989 0.000000 35 H 8.270239 3.059444 4.264033 4.748506 0.000000 36 H 9.999435 2.497290 4.716001 4.527814 1.776078 37 H 9.051286 2.474079 4.854228 4.877717 1.774205 38 H 8.730944 4.034357 2.600280 3.460806 3.491388 39 H 10.550722 4.317580 4.530175 4.581448 3.545735 40 H 13.954122 4.493934 6.149643 4.650869 6.440992 41 H 13.025004 5.804549 6.602424 6.116717 5.557587 42 H 11.825843 4.915139 3.581065 2.547105 6.845906 43 H 6.635574 5.143563 4.668909 5.397531 5.925232 44 H 11.026910 6.969116 4.766242 5.189886 7.121514 45 H 4.580947 6.844248 5.885386 7.064906 6.726571 46 H 4.596893 5.573803 4.546842 6.059140 3.798272 47 H 2.675984 8.956056 7.693146 9.118803 8.214760 48 H 2.676145 8.049081 6.745278 8.386269 6.070700 36 37 38 39 40 36 H 0.000000 37 H 1.772226 0.000000 38 H 3.988666 4.821399 0.000000 39 H 3.168361 4.710222 2.413227 0.000000 40 H 4.935026 6.135056 6.056677 4.951039 0.000000 41 H 4.520421 6.287666 4.769625 2.498844 4.300453 42 H 6.420886 7.187244 4.508660 5.358604 4.699878 43 H 6.814925 5.591317 6.669346 8.347922 9.354115 44 H 7.265438 8.338578 3.663302 4.663073 7.153265 45 H 8.023753 6.767709 7.446337 9.312976 11.182010 46 H 5.512056 4.893559 4.434542 6.040242 9.508045 47 H 9.752504 8.554213 8.817028 10.756542 13.287407 48 H 7.835355 7.181790 6.493520 8.105793 11.935330 41 42 43 44 45 41 H 0.000000 42 H 6.243660 0.000000 43 H 10.485854 7.611184 0.000000 44 H 5.808970 4.167607 9.293864 0.000000 45 H 11.659194 9.169066 2.252061 10.034320 0.000000 46 H 8.499825 8.038991 4.797719 7.486677 4.298270 47 H 13.209632 11.071451 4.702310 11.212506 2.451816 48 H 10.542001 10.177003 6.347815 9.018435 4.959778 46 47 48 46 H 0.000000 47 H 4.957770 0.000000 48 H 2.479376 4.306495 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739942 0.0623851 0.0595116 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5900605201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000012 -0.000067 -0.000009 Rot= 1.000000 -0.000022 -0.000004 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2524 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3156 590. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893647 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012398 -0.000000219 0.000013432 2 9 0.000001735 -0.000002765 0.000000778 3 9 -0.000006677 0.000001123 -0.000003928 4 8 -0.000012024 0.000003977 0.000005156 5 7 -0.000005592 0.000007057 -0.000003193 6 7 -0.000009976 -0.000004847 -0.000002909 7 7 -0.000009245 0.000000410 0.000013282 8 7 -0.000010607 0.000006862 0.000006759 9 7 0.000002977 0.000002543 0.000000717 10 6 0.000000367 -0.000001654 -0.000005514 11 6 0.000003200 0.000000529 -0.000002542 12 6 -0.000000787 -0.000009491 -0.000000265 13 6 0.000004380 -0.000002103 0.000023066 14 6 -0.000001904 0.000012980 0.000006355 15 6 -0.000000910 0.000001147 -0.000023939 16 6 0.000016716 0.000005377 -0.000013730 17 6 -0.000002024 0.000002417 -0.000002519 18 6 0.000019119 0.000006541 0.000004787 19 6 -0.000018567 -0.000001701 -0.000013959 20 6 0.000007411 0.000005891 -0.000005260 21 6 0.000010119 -0.000007311 0.000006121 22 6 -0.000011491 -0.000008762 -0.000010171 23 6 0.000006175 -0.000003339 0.000020924 24 6 -0.000010668 -0.000001624 -0.000006455 25 6 0.000014254 -0.000003629 -0.000005733 26 6 -0.000007599 -0.000003221 -0.000002627 27 6 -0.000000197 -0.000004658 0.000020470 28 6 0.000008001 0.000004404 -0.000013069 29 6 0.000003889 0.000005203 -0.000009162 30 6 -0.000002249 -0.000002908 0.000012198 31 6 -0.000000579 0.000003851 -0.000006070 32 1 -0.000002812 -0.000005430 -0.000003227 33 1 -0.000000580 0.000000342 0.000003006 34 1 0.000001524 -0.000003599 0.000003100 35 1 -0.000000465 -0.000000412 -0.000004219 36 1 -0.000001818 -0.000000327 -0.000004439 37 1 0.000003054 -0.000000990 -0.000005360 38 1 0.000005858 -0.000000790 0.000001698 39 1 -0.000003745 0.000002772 -0.000002236 40 1 0.000003441 -0.000000749 0.000000185 41 1 0.000001219 0.000003636 0.000002088 42 1 0.000000602 -0.000006974 0.000003228 43 1 -0.000001075 -0.000003666 -0.000000649 44 1 -0.000002371 0.000002800 0.000007586 45 1 0.000000501 -0.000002565 -0.000001460 46 1 -0.000001592 0.000002642 -0.000003499 47 1 -0.000001843 -0.000001414 -0.000002336 48 1 0.000000454 0.000002642 0.000003532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023939 RMS 0.000007151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014187 RMS 0.000003325 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.46D-08 DEPred=-1.39D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.76D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00012 0.00179 0.00253 0.00361 0.00511 Eigenvalues --- 0.00727 0.00971 0.01322 0.01426 0.01488 Eigenvalues --- 0.01789 0.01834 0.01909 0.02044 0.02062 Eigenvalues --- 0.02115 0.02125 0.02132 0.02157 0.02169 Eigenvalues --- 0.02173 0.02177 0.02192 0.02204 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02282 Eigenvalues --- 0.02422 0.02471 0.02506 0.02889 0.03829 Eigenvalues --- 0.04782 0.04926 0.05328 0.05450 0.05591 Eigenvalues --- 0.05626 0.05687 0.05776 0.05899 0.06208 Eigenvalues --- 0.06772 0.08030 0.08843 0.09412 0.12783 Eigenvalues --- 0.14988 0.15607 0.15951 0.15998 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16034 Eigenvalues --- 0.16073 0.16151 0.16262 0.16512 0.17114 Eigenvalues --- 0.17823 0.18801 0.19633 0.21888 0.22030 Eigenvalues --- 0.22542 0.22770 0.23496 0.23845 0.24007 Eigenvalues --- 0.24343 0.24535 0.24848 0.24996 0.25013 Eigenvalues --- 0.25047 0.25831 0.25883 0.26305 0.26601 Eigenvalues --- 0.27525 0.27962 0.28434 0.29377 0.31288 Eigenvalues --- 0.31871 0.33108 0.33720 0.34059 0.34448 Eigenvalues --- 0.34475 0.34514 0.34657 0.34820 0.35161 Eigenvalues --- 0.35400 0.35408 0.35444 0.35487 0.35511 Eigenvalues --- 0.35581 0.35653 0.35872 0.36064 0.36215 Eigenvalues --- 0.36966 0.40963 0.41666 0.42002 0.42405 Eigenvalues --- 0.42573 0.42964 0.44437 0.45497 0.46336 Eigenvalues --- 0.46627 0.46770 0.47412 0.47521 0.47616 Eigenvalues --- 0.48213 0.48389 0.49260 0.52080 0.52681 Eigenvalues --- 0.53096 0.54375 0.56024 0.57905 0.61836 Eigenvalues --- 0.64044 0.72375 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.59480874D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27662 -0.01098 -0.23109 -0.03454 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075208 RMS(Int)= 0.00000017 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 3.30706 0.00001 0.00002 0.00003 0.00005 3.30711 R2 3.23548 -0.00001 -0.00000 -0.00002 -0.00003 3.23545 R3 2.55533 0.00000 0.00000 0.00000 0.00001 2.55533 R4 2.53402 0.00001 -0.00002 0.00001 -0.00001 2.53401 R5 2.65670 -0.00001 -0.00001 -0.00001 -0.00002 2.65668 R6 1.84692 -0.00000 -0.00001 -0.00000 -0.00001 1.84691 R7 2.55382 -0.00001 -0.00001 -0.00001 -0.00002 2.55380 R8 2.73968 0.00001 -0.00002 0.00001 -0.00000 2.73968 R9 2.53621 -0.00001 0.00002 -0.00001 0.00001 2.53622 R10 2.45464 -0.00000 0.00000 -0.00001 -0.00001 2.45463 R11 2.60315 0.00001 0.00000 0.00002 0.00002 2.60317 R12 2.50146 -0.00001 0.00000 -0.00001 -0.00000 2.50146 R13 2.50268 0.00001 -0.00001 0.00001 0.00000 2.50268 R14 2.55774 0.00001 0.00001 0.00001 0.00002 2.55776 R15 2.19846 0.00000 0.00001 0.00000 0.00001 2.19846 R16 2.95196 -0.00000 0.00002 -0.00001 0.00001 2.95198 R17 2.92390 -0.00000 0.00001 -0.00001 -0.00000 2.92390 R18 2.90097 -0.00001 -0.00001 -0.00002 -0.00002 2.90095 R19 2.89353 -0.00001 -0.00001 -0.00001 -0.00002 2.89351 R20 2.84571 -0.00000 -0.00000 -0.00001 -0.00001 2.84570 R21 2.06768 0.00000 -0.00000 0.00000 0.00000 2.06768 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05948 0.00000 -0.00001 0.00000 -0.00000 2.05947 R24 2.63800 -0.00001 -0.00000 -0.00002 -0.00002 2.63798 R25 2.64007 0.00000 0.00001 0.00001 0.00002 2.64009 R26 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06543 0.00000 -0.00001 0.00000 -0.00000 2.06543 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61785 0.00001 -0.00001 0.00002 0.00001 2.61786 R30 2.63011 -0.00001 -0.00000 -0.00001 -0.00001 2.63009 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 -0.00000 -0.00000 -0.00000 -0.00000 2.59606 R33 2.77846 -0.00001 0.00001 -0.00002 -0.00001 2.77845 R34 2.62135 -0.00001 0.00001 -0.00002 -0.00001 2.62135 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61969 0.00001 0.00000 0.00001 0.00002 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04205 0.00000 -0.00000 0.00000 -0.00000 2.04205 R40 2.65264 -0.00000 0.00001 -0.00000 0.00001 2.65265 R41 2.65166 -0.00001 0.00001 -0.00001 -0.00001 2.65166 R42 2.04370 0.00000 -0.00000 -0.00000 -0.00000 2.04370 R43 2.61720 0.00001 0.00000 0.00001 0.00001 2.61721 R44 2.05013 0.00000 -0.00001 0.00000 -0.00001 2.05013 R45 2.61890 0.00001 -0.00000 0.00001 0.00000 2.61890 R46 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.65176 -0.00001 0.00000 -0.00001 -0.00001 2.65175 R48 2.04986 -0.00000 -0.00000 -0.00000 -0.00001 2.04985 R49 2.64949 -0.00000 0.00000 -0.00000 0.00000 2.64950 R50 2.05012 -0.00000 -0.00000 -0.00001 -0.00001 2.05012 R51 2.69970 0.00001 -0.00001 0.00001 -0.00000 2.69970 A1 1.56312 -0.00000 -0.00001 -0.00000 -0.00001 1.56310 A2 1.86974 0.00001 -0.00002 0.00004 0.00002 1.86976 A3 2.09787 -0.00000 0.00002 -0.00001 0.00001 2.09788 A4 1.91021 0.00000 -0.00000 0.00000 0.00000 1.91021 A5 2.27472 -0.00000 -0.00002 0.00001 -0.00001 2.27471 A6 1.95697 -0.00000 -0.00001 0.00001 0.00000 1.95697 A7 1.79354 0.00001 -0.00001 0.00000 -0.00000 1.79354 A8 1.79176 -0.00000 -0.00002 -0.00001 -0.00002 1.79173 A9 1.87351 -0.00000 -0.00001 0.00000 -0.00000 1.87350 A10 1.90490 0.00000 -0.00001 0.00002 0.00000 1.90491 A11 1.93157 0.00000 0.00001 -0.00000 0.00001 1.93158 A12 1.91901 0.00000 -0.00000 0.00000 -0.00000 1.91901 A13 1.90833 -0.00000 -0.00001 0.00000 -0.00001 1.90832 A14 1.92583 -0.00000 0.00002 -0.00002 0.00000 1.92583 A15 1.94243 0.00000 0.00001 -0.00001 0.00000 1.94244 A16 1.97249 -0.00000 -0.00002 -0.00000 -0.00002 1.97247 A17 1.85451 0.00000 -0.00003 0.00002 -0.00001 1.85450 A18 1.92001 0.00000 -0.00001 0.00000 -0.00001 1.92000 A19 1.89900 -0.00000 0.00002 -0.00002 0.00000 1.89901 A20 1.87159 0.00000 0.00003 0.00001 0.00004 1.87163 A21 1.94724 -0.00000 -0.00002 -0.00000 -0.00002 1.94722 A22 1.89207 -0.00000 0.00001 -0.00002 -0.00000 1.89206 A23 1.87700 0.00000 -0.00000 0.00001 0.00001 1.87701 A24 1.89588 0.00000 -0.00002 0.00003 0.00000 1.89589 A25 1.94519 0.00000 0.00003 -0.00001 0.00002 1.94521 A26 1.90546 -0.00000 0.00000 -0.00001 -0.00000 1.90545 A27 2.14823 0.00000 0.00000 0.00001 0.00002 2.14825 A28 2.10594 -0.00000 0.00000 -0.00001 -0.00001 2.10594 A29 2.02900 -0.00000 -0.00001 -0.00001 -0.00001 2.02898 A30 1.92610 0.00000 0.00001 0.00002 0.00002 1.92613 A31 1.93089 0.00000 -0.00000 0.00001 0.00001 1.93090 A32 1.91973 0.00000 -0.00001 0.00000 -0.00001 1.91972 A33 1.89941 -0.00000 0.00000 -0.00001 -0.00000 1.89941 A34 1.89629 -0.00000 -0.00000 -0.00002 -0.00002 1.89627 A35 1.89063 -0.00000 0.00000 -0.00001 -0.00000 1.89063 A36 1.98164 -0.00000 0.00000 -0.00001 -0.00000 1.98164 A37 2.10810 -0.00000 0.00002 -0.00002 0.00001 2.10811 A38 2.19306 0.00000 -0.00003 0.00002 -0.00000 2.19305 A39 2.08306 -0.00000 -0.00001 -0.00000 -0.00001 2.08305 A40 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 A41 2.15834 0.00000 0.00001 0.00001 0.00002 2.15836 A42 2.13457 -0.00000 0.00000 -0.00000 0.00000 2.13457 A43 2.05640 0.00000 0.00000 0.00001 0.00002 2.05642 A44 2.09218 -0.00000 -0.00001 -0.00001 -0.00002 2.09216 A45 1.99996 -0.00000 0.00000 -0.00001 -0.00001 1.99995 A46 2.07735 0.00000 0.00002 -0.00001 0.00001 2.07735 A47 2.20588 0.00000 -0.00002 0.00003 0.00001 2.20589 A48 2.04876 -0.00000 0.00000 -0.00001 -0.00000 2.04875 A49 2.11048 -0.00000 0.00002 -0.00002 -0.00000 2.11048 A50 2.12395 0.00000 -0.00002 0.00003 0.00000 2.12395 A51 2.06653 0.00000 0.00000 0.00000 0.00001 2.06654 A52 2.12117 -0.00000 0.00000 -0.00001 -0.00000 2.12116 A53 2.09548 0.00000 -0.00001 0.00000 -0.00000 2.09548 A54 1.92718 0.00000 0.00001 0.00000 0.00001 1.92719 A55 2.14413 -0.00000 -0.00002 -0.00001 -0.00003 2.14410 A56 2.21186 0.00000 0.00001 0.00001 0.00002 2.21188 A57 1.92306 0.00001 0.00001 0.00002 0.00003 1.92309 A58 2.10555 -0.00000 -0.00001 -0.00002 -0.00003 2.10551 A59 2.25458 -0.00000 0.00000 0.00000 0.00001 2.25458 A60 2.06901 0.00000 0.00000 0.00001 0.00001 2.06903 A61 2.08502 -0.00000 0.00001 -0.00001 -0.00000 2.08501 A62 2.12916 -0.00000 -0.00001 -0.00000 -0.00001 2.12915 A63 2.12564 0.00000 -0.00002 0.00002 0.00001 2.12565 A64 2.08577 0.00000 0.00001 -0.00001 0.00000 2.08578 A65 2.07177 -0.00000 0.00001 -0.00002 -0.00001 2.07176 A66 2.00205 -0.00000 0.00001 -0.00000 0.00001 2.00207 A67 2.12289 0.00000 -0.00001 0.00001 0.00000 2.12289 A68 2.15823 -0.00000 -0.00000 -0.00001 -0.00001 2.15822 A69 2.10996 0.00000 -0.00000 0.00000 0.00000 2.10997 A70 2.10202 -0.00000 -0.00001 0.00002 0.00001 2.10203 A71 2.07119 -0.00000 0.00001 -0.00002 -0.00001 2.07118 A72 2.11073 0.00000 -0.00000 0.00002 0.00001 2.11074 A73 2.07373 -0.00000 0.00000 -0.00000 -0.00000 2.07373 A74 2.09873 -0.00000 0.00000 -0.00001 -0.00001 2.09872 A75 2.09142 0.00000 -0.00001 0.00001 -0.00000 2.09142 A76 2.09860 -0.00000 0.00001 -0.00001 -0.00000 2.09859 A77 2.09317 -0.00000 0.00000 0.00000 0.00001 2.09317 A78 2.09063 -0.00000 -0.00001 -0.00000 -0.00001 2.09063 A79 2.09970 0.00000 0.00001 0.00000 0.00001 2.09971 A80 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.09185 -0.00000 0.00001 -0.00001 0.00001 2.09186 A82 2.09497 0.00000 -0.00001 0.00001 -0.00000 2.09496 A83 2.09636 -0.00000 -0.00000 0.00000 -0.00000 2.09636 A84 3.14150 -0.00001 0.00002 -0.00003 -0.00002 3.14148 A85 3.14144 0.00000 0.00001 0.00001 0.00002 3.14145 D1 0.00692 -0.00000 0.00002 -0.00006 -0.00003 0.00689 D2 3.12052 -0.00000 0.00004 -0.00002 0.00002 3.12055 D3 -0.00380 0.00000 -0.00002 0.00007 0.00004 -0.00375 D4 3.13826 -0.00000 0.00007 0.00001 0.00008 3.13834 D5 -2.80389 0.00000 -0.00020 0.00021 0.00002 -2.80388 D6 -0.72467 0.00000 -0.00022 0.00023 0.00001 -0.72465 D7 1.39797 0.00000 -0.00019 0.00021 0.00002 1.39799 D8 3.11362 0.00000 -0.00003 0.00006 0.00003 3.11365 D9 -0.00116 0.00000 0.00001 0.00001 0.00002 -0.00114 D10 -0.98167 -0.00000 0.00003 -0.00007 -0.00004 -0.98171 D11 1.10525 0.00000 0.00000 -0.00005 -0.00005 1.10520 D12 -3.11981 -0.00000 0.00001 -0.00007 -0.00005 -3.11987 D13 2.12674 -0.00000 -0.00001 -0.00001 -0.00002 2.12672 D14 -2.06952 0.00000 -0.00004 0.00001 -0.00003 -2.06955 D15 -0.01140 -0.00000 -0.00003 -0.00001 -0.00004 -0.01144 D16 -0.00386 0.00000 -0.00001 0.00001 0.00000 -0.00386 D17 -3.13852 -0.00000 -0.00000 -0.00003 -0.00003 -3.13855 D18 -3.11504 0.00000 0.00003 -0.00004 -0.00001 -3.11505 D19 0.03348 -0.00000 0.00003 -0.00008 -0.00005 0.03344 D20 -0.00797 0.00000 -0.00002 0.00003 0.00001 -0.00796 D21 -3.11996 -0.00000 -0.00004 -0.00001 -0.00005 -3.12002 D22 0.00503 0.00000 0.00000 0.00003 0.00003 0.00506 D23 -3.13588 -0.00000 -0.00005 -0.00001 -0.00005 -3.13593 D24 0.00588 -0.00000 -0.00001 -0.00003 -0.00003 0.00585 D25 -3.14037 0.00000 -0.00000 0.00000 -0.00000 -3.14037 D26 0.00692 -0.00000 -0.00000 -0.00002 -0.00002 0.00689 D27 3.14124 0.00000 -0.00000 0.00002 0.00002 3.14126 D28 -0.00813 0.00000 0.00001 0.00003 0.00004 -0.00809 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13824 D30 -0.92247 -0.00000 -0.00009 -0.00004 -0.00014 -0.92261 D31 1.24822 -0.00000 -0.00012 -0.00004 -0.00016 1.24806 D32 -2.98711 0.00000 -0.00011 -0.00002 -0.00013 -2.98724 D33 -2.99261 -0.00000 -0.00007 -0.00007 -0.00014 -2.99275 D34 -0.82192 -0.00000 -0.00009 -0.00007 -0.00016 -0.82208 D35 1.22593 -0.00000 -0.00009 -0.00005 -0.00014 1.22580 D36 1.17370 0.00000 -0.00009 -0.00004 -0.00013 1.17357 D37 -2.93879 -0.00000 -0.00011 -0.00004 -0.00016 -2.93895 D38 -0.89094 0.00000 -0.00011 -0.00003 -0.00013 -0.89107 D39 1.15780 -0.00000 0.00009 -0.00008 0.00001 1.15781 D40 -0.92686 -0.00000 0.00010 -0.00008 0.00002 -0.92683 D41 -3.02684 -0.00000 0.00009 -0.00008 0.00001 -3.02683 D42 -3.07466 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-0.00000 0.00001 -0.00001 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00001 -0.00000 0.00001 3.14086 D98 -0.00231 0.00000 0.00000 0.00000 0.00000 -0.00230 D99 -0.00211 -0.00000 0.00001 -0.00000 0.00000 -0.00211 D100 3.13792 -0.00000 -0.00001 0.00000 -0.00001 3.13791 D101 -3.13959 -0.00000 -0.00006 -0.00000 -0.00006 -3.13965 D102 0.00514 -0.00000 -0.00012 -0.00000 -0.00012 0.00502 D103 0.00148 -0.00000 -0.00004 -0.00000 -0.00004 0.00144 D104 -3.13698 -0.00000 -0.00009 -0.00000 -0.00010 -3.13708 D105 3.14000 0.00000 0.00005 0.00000 0.00006 3.14006 D106 -0.00021 0.00000 0.00004 0.00000 0.00004 -0.00017 D107 -0.00108 0.00000 0.00003 0.00001 0.00004 -0.00104 D108 -3.14129 0.00000 0.00002 0.00000 0.00002 -3.14127 D109 -0.00086 -0.00000 0.00002 -0.00000 0.00002 -0.00085 D110 -3.14096 0.00000 -0.00001 0.00000 -0.00000 -3.14097 D111 3.13765 -0.00000 0.00007 -0.00000 0.00007 3.13772 D112 -0.00245 0.00000 0.00005 0.00000 0.00005 -0.00240 D113 0.00007 -0.00000 -0.00000 -0.00000 -0.00001 0.00007 D114 -3.14084 -0.00000 -0.00002 -0.00000 -0.00002 -3.14086 D115 3.14026 0.00000 0.00001 0.00000 0.00001 3.14027 D116 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D117 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D118 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D119 3.13994 0.00000 0.00003 0.00000 0.00003 3.13997 D120 -0.00128 0.00000 0.00003 0.00000 0.00003 -0.00125 D121 0.00056 -0.00000 -0.00002 -0.00000 -0.00002 0.00054 D122 -3.14141 -0.00000 -0.00001 -0.00000 -0.00001 -3.14142 D123 3.14148 -0.00000 -0.00000 -0.00000 -0.00001 3.14147 D124 -0.00049 -0.00000 0.00000 -0.00001 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004698 0.000006 NO RMS Displacement 0.000752 0.000004 NO Predicted change in Energy=-6.887411D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751056 -1.718563 2.565053 2 9 0 -3.569029 -1.135123 1.735420 3 9 0 -7.011223 -1.111466 -1.433619 4 8 0 -0.872652 0.283421 -1.261282 5 7 0 -2.126017 2.041381 0.723853 6 7 0 1.549019 -1.019363 0.232665 7 7 0 -1.818311 2.740377 -0.391064 8 7 0 -3.478325 3.763724 0.739971 9 7 0 8.654430 0.944289 -1.668490 10 6 0 -1.560359 -0.212318 -0.139797 11 6 0 -0.887604 -1.564649 0.258719 12 6 0 -1.434890 0.802227 1.021656 13 6 0 -3.037843 -0.459061 -0.475561 14 6 0 -0.806509 -2.518717 -0.936139 15 6 0 0.477473 -1.385823 0.868848 16 6 0 -3.968941 -0.904029 0.464523 17 6 0 -3.519134 -0.248153 -1.770046 18 6 0 2.651206 -0.971091 1.057565 19 6 0 -5.304542 -1.130551 0.174789 20 6 0 -4.851193 -0.461635 -2.112257 21 6 0 -3.116698 2.663253 1.381941 22 6 0 2.403795 -1.319742 2.363126 23 6 0 -5.722975 -0.899782 -1.127464 24 6 0 3.947142 -0.565904 0.493530 25 6 0 -2.659551 3.761012 -0.337800 26 6 0 5.117062 -0.544883 1.268952 27 6 0 4.025871 -0.187788 -0.855466 28 6 0 6.327779 -0.157744 0.719024 29 6 0 5.231645 0.201059 -1.417183 30 6 0 6.392552 0.218738 -0.631221 31 6 0 7.639205 0.618580 -1.203008 32 1 0 -1.528845 -2.011840 1.024252 33 1 0 -0.376394 1.026094 1.176812 34 1 0 -1.855845 0.404999 1.945088 35 1 0 -0.152226 -2.107685 -1.706312 36 1 0 -1.797901 -2.682562 -1.366135 37 1 0 -0.406538 -3.484576 -0.616695 38 1 0 -1.069339 1.238943 -1.320361 39 1 0 -2.814982 0.086144 -2.523499 40 1 0 -5.989753 -1.474440 0.940339 41 1 0 -5.211242 -0.294459 -3.121122 42 1 0 -3.530301 2.289614 2.308332 43 1 0 3.087011 -1.363702 3.199181 44 1 0 -2.673260 4.525276 -1.102856 45 1 0 5.089225 -0.835689 2.313761 46 1 0 3.123422 -0.203059 -1.455923 47 1 0 7.225478 -0.145964 1.327833 48 1 0 5.280646 0.492049 -2.461155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437547 0.000000 3 F 8.752766 4.678896 0.000000 4 O 4.613589 4.273516 6.297418 0.000000 5 N 5.079837 3.632592 6.201642 2.932935 0.000000 6 N 2.562354 5.335362 8.721395 3.129475 4.807838 7 N 5.934848 4.754623 6.549042 2.772758 1.351413 8 N 7.160590 4.999784 6.401042 4.786131 2.189854 9 N 9.352913 12.857819 15.801708 9.558653 11.097069 10 C 3.863628 2.898752 5.674008 1.405854 2.478915 11 C 2.833386 3.091145 6.369308 2.392904 3.841024 12 C 3.676250 2.969399 6.386398 2.407712 1.449774 13 C 5.018708 2.372267 4.138992 2.420060 2.919286 14 C 3.914665 4.084492 6.381718 2.821714 5.029033 15 C 1.750049 4.145838 7.839464 3.024346 4.306381 16 C 5.230111 1.352225 3.591860 3.738375 3.484115 17 C 6.260169 3.616282 3.612918 2.746867 3.660912 18 C 2.538071 6.259211 9.979390 4.400957 5.657579 19 C 6.536772 2.334008 2.345229 4.868600 4.523897 20 C 7.405558 4.111222 2.355538 4.136189 4.662102 21 C 5.963186 3.841511 6.110908 4.205470 1.342108 22 C 1.712127 6.008555 10.153877 5.142136 5.873973 23 C 7.497877 3.590400 1.340942 4.994348 5.001591 24 C 3.979295 7.639314 11.139897 5.199147 6.613187 25 C 7.077043 5.394212 6.624116 4.017396 2.090191 26 C 4.703128 8.718609 12.438658 6.554757 7.710259 27 C 4.976709 8.080386 11.090757 4.937839 6.731209 28 C 6.078142 9.996756 13.545199 7.480804 8.735149 29 C 6.294349 9.443312 12.313034 6.106843 7.880737 30 C 6.767258 10.327973 13.493497 7.292759 8.816137 31 C 8.191893 11.718973 14.754026 8.518652 10.054686 32 H 2.767314 2.331683 6.075218 3.304917 4.107975 33 H 3.275896 3.895616 7.443418 2.596563 2.072960 34 H 3.419035 2.313209 6.347696 3.355929 2.059649 35 H 4.383137 4.946306 6.936329 2.536622 5.197721 36 H 4.783379 3.892441 5.445330 3.108719 5.176035 37 H 3.818684 4.588434 7.065471 3.851046 5.940528 38 H 5.211250 4.606781 6.390871 0.977343 2.437065 39 H 6.470468 4.494270 4.497838 2.324813 3.852651 40 H 6.938141 2.570446 2.609757 5.841399 5.228414 41 H 8.361200 5.195150 2.599057 4.755662 5.455144 42 H 5.870384 3.472543 6.138922 4.881604 2.131714 43 H 2.446371 6.818923 11.113091 6.187704 6.700560 44 H 8.010307 6.395180 7.120407 4.610925 3.131466 45 H 4.434222 8.682713 12.670429 7.041116 7.928749 46 H 4.908474 7.472771 10.175300 4.030279 6.111100 47 H 6.776571 10.847393 14.534148 8.512790 9.622875 48 H 7.118059 9.928528 12.438534 6.272662 8.209955 6 7 8 9 10 6 N 0.000000 7 N 5.085627 0.000000 8 N 6.957691 2.254356 0.000000 9 N 7.612962 10.702152 12.686750 0.000000 10 C 3.233926 2.974573 4.501277 10.393101 0.000000 11 C 2.497028 4.452155 5.944324 10.052826 1.562118 12 C 3.583909 2.428830 3.609077 10.442769 1.547260 13 C 4.674914 3.425026 4.416271 11.836457 1.535115 14 C 3.026991 5.383208 7.029723 10.101391 2.553807 15 C 1.298935 4.887079 6.494827 8.873000 2.558757 16 C 5.524033 4.317283 4.701541 12.935050 2.577777 17 C 5.503798 3.704822 4.732548 12.232248 2.548686 18 C 1.377536 5.987495 7.751805 6.865767 4.443725 19 C 6.854707 5.240046 5.254372 14.232201 3.867949 20 C 6.839038 4.734317 5.279548 13.585853 3.844782 21 C 6.054041 2.198932 1.324362 12.280856 3.606492 22 C 2.315110 6.472736 7.942014 7.774972 4.817211 23 C 7.399064 5.388826 5.502186 14.505277 4.333067 24 C 2.454520 6.704808 8.599067 5.395700 5.555060 25 C 6.394488 1.323713 1.353510 11.735025 4.127321 26 C 3.745658 7.851623 9.629361 4.833133 6.832505 27 C 2.830255 6.553189 8.629764 4.833856 5.631940 28 C 4.880110 8.717235 10.561156 3.511126 7.934939 29 C 4.215823 7.563263 9.654505 3.511553 6.923432 30 C 5.073362 8.592707 10.577395 2.591996 7.979730 31 C 6.467950 9.726556 11.716081 1.163375 9.297999 32 H 3.329394 4.966939 6.102330 10.940230 2.143428 33 H 2.963532 2.734251 4.160219 9.468802 2.160763 34 H 4.068697 3.303484 3.919921 11.127204 2.194342 35 H 2.799698 5.292394 7.177791 9.320577 2.833589 36 H 4.065005 5.509941 6.986709 11.067822 2.768111 37 H 3.259277 6.387022 7.988383 10.140131 3.502343 38 H 3.790466 1.918035 4.052493 9.734459 1.934164 39 H 5.278550 3.547617 4.961336 11.533207 2.710202 40 H 7.585577 6.077684 5.812553 15.070114 4.730664 41 H 7.581194 5.308054 5.863437 13.996482 4.714234 42 H 6.407590 3.228131 2.153011 12.887694 4.016674 43 H 3.359198 7.334542 8.685726 7.747077 5.837166 44 H 7.096075 2.103200 2.150373 11.893694 4.960930 45 H 4.110688 8.235192 9.850600 5.633589 7.115160 46 H 2.448760 5.849655 8.008769 5.652755 4.865190 47 H 5.846743 9.647574 11.410636 3.494068 8.907820 48 H 4.844180 7.728871 9.882845 3.495033 7.258387 11 12 13 14 15 11 C 0.000000 12 C 2.546310 0.000000 13 C 2.526859 2.530210 0.000000 14 C 1.531178 3.905956 3.071346 0.000000 15 C 1.505880 2.909991 3.876051 2.487978 0.000000 16 C 3.158070 3.105337 1.395958 3.817073 4.490679 17 C 3.574073 3.638815 1.397074 3.634446 4.922492 18 C 3.676091 4.454450 5.914214 4.280863 2.220975 19 C 4.439012 4.407610 2.451893 4.836680 5.829115 20 C 4.748495 4.805193 2.442748 4.687677 6.175419 21 C 4.909750 2.534108 3.633920 6.128889 5.438414 22 C 3.914310 4.586698 6.197607 4.756967 2.438841 23 C 5.073890 5.089521 2.798061 5.179691 6.532003 24 C 4.942408 5.578258 7.052699 5.334287 3.584931 25 C 5.644316 3.478840 4.239233 6.574707 6.147100 26 C 6.173857 6.693574 8.339854 6.621717 4.732129 27 C 5.222968 5.858637 7.079122 5.365784 4.123066 28 C 7.365664 7.827653 9.446306 7.694921 5.979691 29 C 6.585711 7.124045 8.349062 6.639871 5.508746 30 C 7.548055 8.021303 9.456003 7.707990 6.309753 31 C 8.922422 9.344627 10.755921 9.013541 7.720144 32 H 1.094171 2.815636 2.633939 2.149843 2.107453 33 H 2.795744 1.092980 3.466891 4.149126 2.577067 34 H 2.767823 1.089826 2.829003 4.236826 3.132046 35 H 2.167260 4.189824 3.543938 1.090963 2.747555 36 H 2.172215 4.239938 2.697134 1.092978 3.442965 37 H 2.164230 4.703018 4.012160 1.093117 2.719021 38 H 3.222832 2.410268 2.733480 3.786385 3.751622 39 H 3.765719 3.871117 2.130954 3.652257 4.951260 40 H 5.148268 5.092799 3.427760 5.610500 6.468228 41 H 5.632988 5.711932 3.427791 5.396587 7.033664 42 H 5.102951 2.873779 3.943068 6.408251 5.625229 43 H 4.948158 5.466301 7.199718 5.796070 3.498661 44 H 6.490735 4.461862 5.036868 7.289060 6.982538 45 H 6.362160 6.849553 8.600663 6.939316 4.864019 46 H 4.569710 5.284619 6.244023 4.590947 3.715446 47 H 8.305286 8.717498 10.425258 8.675732 6.876299 48 H 7.048052 7.571301 8.604909 6.960161 6.138876 16 17 18 19 20 16 C 0.000000 17 C 2.371877 0.000000 18 C 6.646995 6.825769 0.000000 19 C 1.385312 2.783647 8.006163 0.000000 20 C 2.759325 1.391785 8.160472 2.425603 0.000000 21 C 3.780671 4.309671 6.825129 4.542777 4.998281 22 C 6.662527 7.301541 1.373776 8.015178 8.567395 23 C 2.368771 2.386304 8.654845 1.387156 1.386287 24 C 7.923353 7.808330 1.470292 9.274377 9.176693 25 C 4.911297 4.343226 7.248722 5.584453 5.077671 26 C 9.128611 9.160101 2.511331 10.495239 10.526425 27 C 8.134641 7.600474 2.482529 9.434344 8.969771 28 C 10.326865 10.157034 3.780652 11.685608 11.535940 29 C 9.455835 8.769404 3.762576 10.738659 10.128471 30 C 10.479589 9.987814 4.273799 11.802213 11.361258 31 C 11.825736 11.206305 5.702401 13.133863 12.569950 32 H 2.737628 3.857453 4.307795 3.969150 4.824813 33 H 4.139943 4.492716 3.628956 5.471912 5.749360 34 H 2.893234 4.122543 4.795292 4.169579 5.117149 35 H 4.552870 3.846816 4.097571 5.571328 4.995455 36 H 3.350806 3.008676 5.347711 4.132761 3.848611 37 H 4.529787 4.636044 4.297738 5.491660 5.579412 38 H 4.023162 2.900890 4.937736 5.078082 4.221550 39 H 3.352661 1.084101 6.619741 3.867688 2.148334 40 H 2.153010 3.867031 8.656401 1.083439 3.411808 41 H 3.843402 2.165821 8.929577 3.401586 1.084155 42 H 3.713677 4.803494 7.099834 4.404256 5.371753 43 H 7.581300 8.341392 2.220494 8.922975 9.593758 44 H 5.797657 4.893493 7.951566 6.367449 5.534579 45 H 9.245254 9.546022 2.745961 10.615675 10.887675 46 H 7.381130 6.650132 2.670296 8.634236 8.005755 47 H 11.253220 11.182754 4.655947 12.621423 12.561045 48 H 9.801198 8.857859 4.629916 11.028474 10.182603 21 22 23 24 25 21 C 0.000000 22 C 6.877704 0.000000 23 C 5.077894 8.854658 0.000000 24 C 7.817580 2.538814 9.810721 0.000000 25 C 2.090830 7.664629 5.633039 7.941140 0.000000 26 C 8.837404 3.026456 11.107437 1.403722 9.033166 27 C 8.009415 3.777801 9.778595 1.403197 7.781765 28 C 9.879050 4.410324 12.213959 2.425876 9.861319 29 C 9.142884 4.959870 11.013604 2.426728 8.724065 30 C 10.022690 5.219503 12.177164 2.803705 9.724935 31 C 11.249538 6.624494 13.448382 4.232325 10.802214 32 H 4.950325 4.211561 4.843272 5.688482 6.038171 33 H 3.198693 3.826191 6.132260 4.657713 3.871257 34 H 2.646998 4.614544 5.108593 6.060060 4.137674 35 H 6.409934 4.869745 5.729515 4.901143 6.526953 36 H 6.153769 5.780910 4.317577 6.398759 6.581759 37 H 7.009658 4.632905 5.933511 5.357777 7.592917 38 H 3.677333 5.672531 5.125200 5.631408 3.139273 39 H 4.688815 7.286374 3.373038 7.433300 4.278562 40 H 5.056674 8.514688 2.162687 9.988341 6.335128 41 H 5.780377 9.440179 2.145451 9.849639 5.541197 42 H 1.081144 6.945786 5.175399 8.207291 3.150433 43 H 7.616084 1.080604 9.826033 2.949043 8.473246 44 H 3.136557 8.482556 6.223554 8.502840 1.081480 45 H 8.969285 2.729154 11.346797 2.165728 9.391697 46 H 7.430230 4.043510 8.879867 2.147217 7.099777 47 H 10.717053 5.069340 13.200725 3.408797 10.758837 48 H 9.486775 5.901910 11.171195 3.409937 8.845422 26 27 28 29 30 26 C 0.000000 27 C 2.414822 0.000000 28 C 1.384967 2.789032 0.000000 29 C 2.790141 1.385864 2.427680 0.000000 30 C 2.412603 2.411789 1.403245 1.402053 0.000000 31 C 3.718258 3.718493 2.452901 2.452863 1.428621 32 H 6.810280 6.141284 8.078203 7.520755 8.394319 33 H 5.714413 4.998359 6.823267 6.233746 7.052618 34 H 7.069715 6.541337 8.294071 7.847227 8.643385 35 H 6.249795 4.676156 7.188531 5.865148 7.028668 36 H 7.702602 6.356179 8.760666 7.598184 8.720158 37 H 6.535106 5.529202 7.629087 6.783347 7.742246 38 H 6.939606 5.311578 7.799178 6.386625 7.562774 39 H 8.814659 7.046606 9.703788 8.123137 9.400903 40 H 11.150489 10.256370 12.389683 11.588140 12.595957 41 H 11.225388 9.511511 12.162007 10.592584 11.879016 42 H 9.159234 8.558205 10.280914 9.747472 10.554264 43 H 2.918451 4.324858 4.255360 5.325294 5.301198 44 H 9.592763 8.194665 10.308667 9.015829 10.047768 45 H 1.084882 3.405069 2.129979 3.874929 3.388716 46 H 3.393581 1.084065 3.873029 2.146955 3.397831 47 H 2.146630 3.873761 1.084736 3.410412 2.159784 48 H 3.875009 2.148227 3.410610 1.084875 2.158632 31 32 33 34 35 31 C 0.000000 32 H 9.794536 0.000000 33 H 8.371346 3.252762 0.000000 34 H 10.005603 2.606910 1.778984 0.000000 35 H 8.269959 3.059452 4.264179 4.748539 0.000000 36 H 9.999156 2.497240 4.716078 4.527757 1.776078 37 H 9.050615 2.474112 4.854247 4.877706 1.774195 38 H 8.731401 4.034346 2.600260 3.460812 3.491414 39 H 10.550697 4.317664 4.530179 4.581472 3.545554 40 H 13.954324 4.493945 6.149666 4.650914 6.440690 41 H 13.024853 5.804617 6.602413 6.116733 5.557259 42 H 11.827076 4.914997 3.581054 2.547062 6.845802 43 H 6.635600 5.143591 4.668648 5.397488 5.925372 44 H 11.028111 6.969087 4.766210 5.189877 7.121513 45 H 4.580934 6.844342 5.884886 7.064646 6.726944 46 H 4.596885 5.573737 4.548716 6.060504 3.797388 47 H 2.675978 8.956105 7.693177 9.118935 8.214919 48 H 2.676143 8.049018 6.747007 8.387614 6.069967 36 37 38 39 40 36 H 0.000000 37 H 1.772224 0.000000 38 H 3.988872 4.821419 0.000000 39 H 3.168545 4.710260 2.413246 0.000000 40 H 4.934673 6.134924 6.056706 4.951037 0.000000 41 H 4.520388 6.287621 4.769636 2.498815 4.300454 42 H 6.420705 7.187138 4.508620 5.358502 4.699831 43 H 6.814974 5.591413 6.668978 8.347733 9.354265 44 H 7.265569 8.338592 3.663313 4.663068 7.153347 45 H 8.024032 6.768130 7.445727 9.312645 11.182041 46 H 5.511390 4.892164 4.435875 6.040530 9.508335 47 H 9.752598 8.554250 8.816739 10.756276 13.287487 48 H 7.834734 7.180504 6.494734 8.106037 11.935625 41 42 43 44 45 41 H 0.000000 42 H 6.243555 0.000000 43 H 10.485730 7.611120 0.000000 44 H 5.809011 4.167602 9.293455 0.000000 45 H 11.658924 9.168630 2.252028 10.033414 0.000000 46 H 8.499874 8.040837 4.797751 7.488880 4.298270 47 H 13.209363 11.071593 4.702312 11.212214 2.451805 48 H 10.542005 10.178999 6.347855 9.020893 4.959774 46 47 48 46 H 0.000000 47 H 4.957764 0.000000 48 H 2.479372 4.306491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739987 0.0623796 0.0595117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5800075413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000002 -0.000023 -0.000022 Rot= 1.000000 0.000001 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3525. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1470 416. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1286 573. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893648 A.U. after 6 cycles NFock= 6 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 0.000006285 -0.000004165 0.000001094 2 9 0.000000387 -0.000001681 -0.000000010 3 9 -0.000009021 0.000000881 -0.000003557 4 8 -0.000007734 0.000002035 0.000001225 5 7 -0.000010752 0.000007180 0.000006586 6 7 -0.000006284 -0.000004859 0.000001662 7 7 -0.000005585 0.000006362 0.000010919 8 7 0.000002038 0.000001719 0.000003515 9 7 -0.000003414 0.000001044 0.000003003 10 6 0.000001879 -0.000006885 0.000001584 11 6 0.000002172 0.000004587 -0.000003703 12 6 0.000000049 -0.000007800 -0.000005121 13 6 0.000000716 -0.000000119 0.000007990 14 6 -0.000001666 0.000007479 0.000002601 15 6 -0.000000251 0.000003186 -0.000012256 16 6 0.000013389 0.000001632 -0.000003784 17 6 0.000000666 0.000003811 0.000001049 18 6 0.000012149 0.000002313 0.000001449 19 6 -0.000017131 -0.000000807 -0.000013193 20 6 0.000000547 0.000003278 -0.000002898 21 6 0.000008944 -0.000012013 0.000006443 22 6 -0.000005386 -0.000003496 -0.000004892 23 6 0.000012718 -0.000000933 0.000015646 24 6 -0.000005487 -0.000002323 -0.000004734 25 6 0.000004595 0.000000344 -0.000007771 26 6 -0.000004440 -0.000001089 -0.000005562 27 6 -0.000000658 -0.000002707 0.000013587 28 6 0.000000120 0.000001923 -0.000010575 29 6 0.000003758 0.000003533 -0.000002499 30 6 -0.000001593 -0.000001500 0.000008181 31 6 0.000006815 0.000005426 -0.000008397 32 1 0.000000016 -0.000005908 -0.000002083 33 1 -0.000000363 0.000000662 0.000003077 34 1 -0.000000031 -0.000004398 0.000003434 35 1 -0.000000848 0.000000708 -0.000002892 36 1 -0.000001784 0.000000062 -0.000004460 37 1 0.000002192 -0.000001075 -0.000005686 38 1 0.000004624 0.000002332 0.000001614 39 1 -0.000002144 0.000002651 -0.000000818 40 1 0.000003460 -0.000001181 0.000000576 41 1 0.000000926 0.000003691 0.000001944 42 1 -0.000000720 -0.000004873 0.000004796 43 1 0.000000881 -0.000003051 -0.000001418 44 1 -0.000001917 0.000003127 0.000006713 45 1 -0.000000361 -0.000003419 0.000000594 46 1 -0.000001250 0.000002579 -0.000003097 47 1 -0.000000427 -0.000001306 -0.000001374 48 1 -0.000000084 0.000003044 0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017131 RMS 0.000005225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010605 RMS 0.000002529 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.60D-09 DEPred=-6.89D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.88D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00010 0.00198 0.00233 0.00348 0.00511 Eigenvalues --- 0.00643 0.00976 0.01338 0.01393 0.01486 Eigenvalues --- 0.01789 0.01855 0.01875 0.02045 0.02061 Eigenvalues --- 0.02124 0.02131 0.02155 0.02167 0.02171 Eigenvalues --- 0.02172 0.02188 0.02203 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02270 0.02281 0.02404 Eigenvalues --- 0.02429 0.02470 0.02514 0.02903 0.03848 Eigenvalues --- 0.04782 0.04951 0.05349 0.05460 0.05599 Eigenvalues --- 0.05655 0.05687 0.05795 0.05956 0.06298 Eigenvalues --- 0.06751 0.08098 0.08838 0.09363 0.12686 Eigenvalues --- 0.14864 0.15627 0.15931 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16009 Eigenvalues --- 0.16076 0.16149 0.16373 0.16389 0.17193 Eigenvalues --- 0.17849 0.18737 0.20051 0.21977 0.22046 Eigenvalues --- 0.22633 0.22856 0.23431 0.23973 0.24085 Eigenvalues --- 0.24265 0.24493 0.24803 0.24939 0.25002 Eigenvalues --- 0.25074 0.25853 0.26041 0.26296 0.26429 Eigenvalues --- 0.27343 0.27785 0.28329 0.29377 0.31122 Eigenvalues --- 0.31835 0.32988 0.33815 0.34148 0.34449 Eigenvalues --- 0.34468 0.34514 0.34632 0.34824 0.35198 Eigenvalues --- 0.35400 0.35408 0.35469 0.35488 0.35527 Eigenvalues --- 0.35596 0.35630 0.35874 0.36040 0.36052 Eigenvalues --- 0.37318 0.41081 0.41638 0.42100 0.42460 Eigenvalues --- 0.42852 0.43380 0.44612 0.45465 0.46378 Eigenvalues --- 0.46527 0.46643 0.47326 0.47526 0.47577 Eigenvalues --- 0.48194 0.48581 0.49199 0.50806 0.52544 Eigenvalues --- 0.53287 0.53691 0.55811 0.57340 0.61986 Eigenvalues --- 0.63995 0.72181 1.28105 Eigenvalue 1 is 9.75D-05 Eigenvector: D92 D91 D90 D89 D102 1 0.50691 0.50638 0.47439 0.47385 0.06499 D104 D86 D4 D111 D63 1 0.06445 0.06239 -0.05098 -0.04993 0.03724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.94961697D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67896 -0.52125 -0.15771 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074142 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30711 0.00000 0.00004 0.00000 0.00005 3.30716 R2 3.23545 -0.00000 -0.00002 -0.00001 -0.00003 3.23542 R3 2.55533 0.00000 0.00001 -0.00000 0.00001 2.55534 R4 2.53401 0.00001 -0.00001 0.00002 0.00001 2.53402 R5 2.65668 -0.00000 -0.00002 0.00000 -0.00002 2.65666 R6 1.84691 -0.00000 -0.00001 0.00000 -0.00001 1.84690 R7 2.55380 0.00000 -0.00002 0.00000 -0.00001 2.55379 R8 2.73968 0.00001 -0.00000 0.00001 0.00001 2.73969 R9 2.53622 -0.00001 0.00001 -0.00001 -0.00001 2.53621 R10 2.45463 -0.00000 -0.00000 -0.00001 -0.00001 2.45462 R11 2.60317 0.00000 0.00002 0.00001 0.00002 2.60319 R12 2.50146 -0.00001 -0.00000 -0.00000 -0.00001 2.50145 R13 2.50268 0.00001 0.00000 0.00001 0.00001 2.50269 R14 2.55776 0.00000 0.00001 0.00000 0.00002 2.55778 R15 2.19846 -0.00000 0.00001 -0.00000 0.00000 2.19846 R16 2.95198 -0.00000 0.00001 -0.00001 -0.00000 2.95198 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90095 -0.00001 -0.00002 -0.00001 -0.00003 2.90092 R19 2.89351 -0.00000 -0.00002 -0.00000 -0.00002 2.89349 R20 2.84570 -0.00000 -0.00001 -0.00000 -0.00001 2.84569 R21 2.06768 0.00000 -0.00000 0.00000 0.00000 2.06769 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05947 0.00000 -0.00000 0.00001 0.00000 2.05947 R24 2.63798 -0.00001 -0.00002 -0.00001 -0.00002 2.63795 R25 2.64009 0.00000 0.00001 -0.00000 0.00001 2.64010 R26 2.06162 -0.00000 0.00000 -0.00000 0.00000 2.06162 R27 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61786 0.00001 0.00000 0.00001 0.00002 2.61788 R30 2.63009 -0.00000 -0.00001 -0.00000 -0.00001 2.63008 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 -0.00000 -0.00000 -0.00000 -0.00001 2.59605 R33 2.77845 -0.00001 -0.00000 -0.00001 -0.00002 2.77843 R34 2.62135 -0.00001 -0.00000 -0.00002 -0.00002 2.62133 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61970 0.00000 0.00001 0.00000 0.00001 2.61972 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04205 0.00000 -0.00000 0.00000 -0.00000 2.04205 R40 2.65265 -0.00000 0.00001 -0.00001 0.00000 2.65265 R41 2.65166 -0.00001 -0.00000 -0.00001 -0.00001 2.65164 R42 2.04370 0.00000 -0.00000 0.00000 -0.00000 2.04370 R43 2.61721 0.00000 0.00001 0.00000 0.00001 2.61722 R44 2.05013 0.00000 -0.00001 0.00001 0.00000 2.05013 R45 2.61890 0.00000 0.00000 0.00001 0.00001 2.61891 R46 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.65175 -0.00001 -0.00000 -0.00001 -0.00001 2.65174 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64950 -0.00000 0.00000 -0.00000 -0.00000 2.64950 R50 2.05012 -0.00000 -0.00001 -0.00000 -0.00001 2.05011 R51 2.69970 0.00001 -0.00000 0.00001 0.00001 2.69971 A1 1.56310 0.00000 -0.00001 0.00000 -0.00001 1.56309 A2 1.86976 0.00001 0.00000 0.00002 0.00003 1.86979 A3 2.09788 -0.00000 0.00001 -0.00001 0.00001 2.09788 A4 1.91021 -0.00000 0.00000 -0.00000 -0.00000 1.91021 A5 2.27471 0.00000 -0.00001 0.00001 -0.00000 2.27471 A6 1.95697 0.00000 0.00000 0.00000 0.00000 1.95698 A7 1.79354 0.00001 -0.00000 0.00001 0.00001 1.79355 A8 1.79173 0.00000 -0.00002 0.00001 -0.00001 1.79172 A9 1.87350 -0.00000 -0.00001 -0.00000 -0.00001 1.87350 A10 1.90491 0.00000 0.00000 0.00001 0.00001 1.90492 A11 1.93158 0.00000 0.00001 -0.00001 0.00000 1.93158 A12 1.91901 0.00000 -0.00000 0.00001 0.00001 1.91902 A13 1.90832 0.00000 -0.00001 0.00001 -0.00000 1.90832 A14 1.92583 -0.00000 0.00000 -0.00002 -0.00001 1.92582 A15 1.94244 -0.00000 0.00000 -0.00001 -0.00000 1.94244 A16 1.97247 -0.00000 -0.00002 0.00001 -0.00001 1.97246 A17 1.85450 0.00000 -0.00001 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0.00010 D96 -3.13993 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D97 3.14086 -0.00000 0.00001 -0.00001 0.00000 3.14086 D98 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D99 -0.00211 -0.00000 0.00000 -0.00001 -0.00000 -0.00211 D100 3.13791 0.00000 -0.00001 0.00000 -0.00000 3.13791 D101 -3.13965 0.00000 -0.00006 0.00000 -0.00006 -3.13971 D102 0.00502 -0.00000 -0.00013 0.00000 -0.00013 0.00489 D103 0.00144 -0.00000 -0.00005 -0.00001 -0.00005 0.00139 D104 -3.13708 -0.00000 -0.00011 -0.00001 -0.00012 -3.13720 D105 3.14006 -0.00000 0.00006 -0.00000 0.00005 3.14011 D106 -0.00017 -0.00000 0.00004 -0.00000 0.00004 -0.00013 D107 -0.00104 0.00000 0.00004 0.00001 0.00004 -0.00100 D108 -3.14127 0.00000 0.00002 0.00001 0.00003 -3.14124 D109 -0.00085 -0.00000 0.00002 0.00000 0.00002 -0.00082 D110 -3.14097 -0.00000 -0.00001 -0.00000 -0.00001 -3.14098 D111 3.13772 0.00000 0.00008 0.00001 0.00009 3.13781 D112 -0.00240 0.00000 0.00006 0.00000 0.00006 -0.00234 D113 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 0.00006 D114 -3.14086 -0.00000 -0.00002 -0.00000 -0.00002 -3.14088 D115 3.14027 -0.00000 0.00001 -0.00000 0.00001 3.14028 D116 -0.00065 -0.00000 -0.00000 -0.00000 -0.00001 -0.00066 D117 -0.00016 0.00000 0.00001 0.00000 0.00002 -0.00014 D118 -3.14138 0.00000 0.00001 0.00000 0.00001 -3.14137 D119 3.13997 0.00000 0.00004 0.00001 0.00004 3.14001 D120 -0.00125 0.00000 0.00003 0.00000 0.00004 -0.00122 D121 0.00054 -0.00000 -0.00002 -0.00000 -0.00002 0.00052 D122 -3.14142 -0.00000 -0.00001 -0.00000 -0.00001 -3.14144 D123 3.14147 -0.00000 -0.00001 -0.00000 -0.00001 3.14146 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004889 0.000006 NO RMS Displacement 0.000741 0.000004 NO Predicted change in Energy=-4.602175D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751041 -1.718121 2.565013 2 9 0 -3.569064 -1.135599 1.735215 3 9 0 -7.011118 -1.111653 -1.433984 4 8 0 -0.872718 0.283842 -1.261070 5 7 0 -2.126327 2.041355 0.724274 6 7 0 1.549100 -1.019319 0.232526 7 7 0 -1.818513 2.740614 -0.390440 8 7 0 -3.478749 3.763613 0.740584 9 7 0 8.654809 0.943256 -1.668741 10 6 0 -1.560422 -0.212155 -0.139708 11 6 0 -0.887548 -1.564490 0.258595 12 6 0 -1.435131 0.802197 1.021930 13 6 0 -3.037854 -0.458988 -0.475578 14 6 0 -0.806382 -2.518362 -0.936400 15 6 0 0.477518 -1.385625 0.868725 16 6 0 -3.968941 -0.904272 0.464347 17 6 0 -3.519113 -0.247853 -1.770046 18 6 0 2.651254 -0.970879 1.057480 19 6 0 -5.304513 -1.130893 0.174507 20 6 0 -4.851126 -0.461415 -2.112361 21 6 0 -3.117127 2.663025 1.382367 22 6 0 2.403755 -1.319257 2.363094 23 6 0 -5.722909 -0.899888 -1.127704 24 6 0 3.947230 -0.565882 0.493428 25 6 0 -2.659844 3.761164 -0.337099 26 6 0 5.116923 -0.543770 1.269164 27 6 0 4.026263 -0.189072 -0.855908 28 6 0 6.327709 -0.156894 0.719190 29 6 0 5.232103 0.199507 -1.417678 30 6 0 6.392784 0.218240 -0.631408 31 6 0 7.639508 0.617796 -1.203246 32 1 0 -1.528746 -2.011865 1.024058 33 1 0 -0.376672 1.026137 1.177229 34 1 0 -1.856132 0.404780 1.945262 35 1 0 -0.152264 -2.107108 -1.706596 36 1 0 -1.797785 -2.682360 -1.366317 37 1 0 -0.406172 -3.484185 -0.617140 38 1 0 -1.069396 1.239374 -1.319953 39 1 0 -2.814983 0.086690 -2.523409 40 1 0 -5.989701 -1.475028 0.939965 41 1 0 -5.211142 -0.294061 -3.121207 42 1 0 -3.530823 2.289136 2.308615 43 1 0 3.086925 -1.363115 3.199192 44 1 0 -2.673508 4.525595 -1.101989 45 1 0 5.088855 -0.833445 2.314281 46 1 0 3.123995 -0.205154 -1.456620 47 1 0 7.225219 -0.144261 1.328257 48 1 0 5.281329 0.489462 -2.461924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437477 0.000000 3 F 8.752765 4.678903 0.000000 4 O 4.613389 4.273502 6.297401 0.000000 5 N 5.079490 3.632703 6.201671 2.932913 0.000000 6 N 2.562366 5.335466 8.721417 3.129578 4.808150 7 N 5.934444 4.754773 6.549206 2.772770 1.351407 8 N 7.160242 4.999973 6.401141 4.786107 2.189859 9 N 9.352922 12.858134 15.801868 9.559017 11.097983 10 C 3.863458 2.898745 5.674005 1.405846 2.478915 11 C 2.833397 3.091097 6.369302 2.392892 3.841034 12 C 3.675929 2.969427 6.386389 2.407714 1.449781 13 C 5.018598 2.372255 4.139003 2.420042 2.919287 14 C 3.914824 4.084357 6.381628 2.821729 5.029027 15 C 1.750074 4.145859 7.839465 3.024283 4.306398 16 C 5.230046 1.352228 3.591868 3.738352 3.484179 17 C 6.260083 3.616275 3.612920 2.746845 3.660868 18 C 2.538077 6.259298 9.979411 4.400951 5.657725 19 C 6.536749 2.334013 2.345233 4.868589 4.523966 20 C 7.405498 4.111210 2.355541 4.136161 4.662069 21 C 5.962869 3.841652 6.110908 4.205430 1.342105 22 C 1.712112 6.008538 10.153854 5.141962 5.873763 23 C 7.497846 3.590392 1.340946 4.994332 5.001613 24 C 3.979290 7.639456 11.139937 5.199250 6.613552 25 C 7.076648 5.394391 6.624281 4.017376 2.090191 26 C 4.703111 8.718591 12.438605 6.554603 7.710022 27 C 4.976723 8.080769 11.090947 4.938403 6.732469 28 C 6.078135 9.996814 13.545185 7.480764 8.735162 29 C 6.294366 9.443717 12.313240 6.107412 7.882059 30 C 6.767264 10.328223 13.493604 7.293031 8.816851 31 C 8.191903 11.719259 14.754155 8.518971 10.055516 32 H 2.767355 2.331627 6.075258 3.304913 4.107988 33 H 3.275459 3.895616 7.443418 2.596607 2.072952 34 H 3.418793 2.313228 6.347658 3.355934 2.059659 35 H 4.383368 4.946151 6.936075 2.536570 5.197672 36 H 4.783474 3.892222 5.445231 3.108886 5.176098 37 H 3.818930 4.588389 7.065511 3.851017 5.940531 38 H 5.210924 4.606831 6.390963 0.977339 2.437035 39 H 6.470386 4.494275 4.497825 2.324813 3.852584 40 H 6.938118 2.570432 2.609784 5.841378 5.228492 41 H 8.361140 5.195136 2.599056 4.755628 5.455087 42 H 5.870111 3.472616 6.138800 4.881535 2.131699 43 H 2.446338 6.818884 11.113057 6.187502 6.700271 44 H 8.009895 6.395379 7.120650 4.610924 3.131468 45 H 4.434203 8.682522 12.670290 7.040726 7.927891 46 H 4.908514 7.473324 10.175597 4.031262 6.113017 47 H 6.776547 10.847346 14.534068 8.512607 9.622532 48 H 7.118078 9.929061 12.438830 6.273486 8.211796 6 7 8 9 10 6 N 0.000000 7 N 5.085863 0.000000 8 N 6.958004 2.254357 0.000000 9 N 7.612990 10.703038 12.687887 0.000000 10 C 3.234069 2.974613 4.501291 10.393453 0.000000 11 C 2.497027 4.452175 5.944351 10.052859 1.562118 12 C 3.584231 2.428833 3.609088 10.443491 1.547259 13 C 4.674989 3.425127 4.416310 11.836734 1.535102 14 C 3.026849 5.383243 7.029724 10.101151 2.553798 15 C 1.298930 4.887034 6.494853 8.873021 2.558744 16 C 5.524107 4.317429 4.701674 12.935319 2.577764 17 C 5.503838 3.704900 4.732520 12.232472 2.548675 18 C 1.377548 5.987525 7.751952 6.865775 4.443774 19 C 6.854767 5.240222 5.254526 14.232439 3.867948 20 C 6.839053 4.734421 5.279543 13.586028 3.844765 21 C 6.054376 2.198923 1.324368 12.281911 3.606481 22 C 2.315107 6.472407 7.941786 7.774981 4.817094 23 C 7.399095 5.388982 5.502271 14.505471 4.333060 24 C 2.454527 6.705068 8.599464 5.395717 5.555198 25 C 6.394740 1.323709 1.353518 11.736066 4.127343 26 C 3.745681 7.851225 9.629045 4.833132 6.832410 27 C 2.830253 6.554474 8.631206 4.833870 5.632453 28 C 4.880136 8.717096 10.561129 3.511116 7.934947 29 C 4.215830 7.564630 9.656080 3.511568 6.923949 30 C 5.073382 8.593359 10.578241 2.592000 7.980006 31 C 6.467972 9.727342 11.717094 1.163376 9.298315 32 H 3.329386 4.966974 6.102378 10.940233 2.143434 33 H 2.963942 2.734213 4.160206 9.469638 2.160777 34 H 4.069045 3.303489 3.919936 11.127931 2.194345 35 H 2.799664 5.292358 7.177712 9.320444 2.833530 36 H 4.064929 5.510119 6.986789 11.067668 2.768180 37 H 3.258924 6.387035 7.988411 10.139501 3.502344 38 H 3.790568 1.918044 4.052478 9.734962 1.934173 39 H 5.278603 3.547650 4.961249 11.533442 2.710214 40 H 7.585622 6.077864 5.812744 15.070339 4.730650 41 H 7.581187 5.308132 5.863389 13.996614 4.714212 42 H 6.407936 3.228117 2.153025 12.888770 4.016618 43 H 3.359198 7.334124 8.685400 7.747092 5.837020 44 H 7.096296 2.103206 2.150374 11.894752 4.960970 45 H 4.110732 8.234145 9.849533 5.633574 7.114840 46 H 2.448749 5.851724 8.010933 5.652764 4.866012 47 H 5.846767 9.647047 11.410161 3.494054 8.907695 48 H 4.844173 7.730879 9.885094 3.495058 7.259099 11 12 13 14 15 11 C 0.000000 12 C 2.546317 0.000000 13 C 2.526848 2.530184 0.000000 14 C 1.531168 3.905956 3.071293 0.000000 15 C 1.505874 2.910028 3.876035 2.487965 0.000000 16 C 3.158039 3.105338 1.395944 3.816957 4.490682 17 C 3.574081 3.638778 1.397081 3.634430 4.922468 18 C 3.676099 4.454616 5.914240 4.280830 2.220984 19 C 4.438993 4.407615 2.451900 4.836566 5.829126 20 C 4.748490 4.805154 2.442749 4.687629 6.175393 21 C 4.909762 2.534108 3.633897 6.128865 5.438462 22 C 3.914298 4.586539 6.197518 4.757047 2.438838 23 C 5.073879 5.089504 2.798068 5.179604 6.531996 24 C 4.942413 5.578599 7.052786 5.334175 3.584931 25 C 5.644331 3.478846 4.239310 6.574719 6.147072 26 C 6.173879 6.693442 8.339765 6.621863 4.732140 27 C 5.222971 5.859669 7.079495 5.365307 4.123068 28 C 7.365691 7.827720 9.446295 7.694983 5.979706 29 C 6.585719 7.125092 8.349452 6.639408 5.508753 30 C 7.548076 8.021894 9.456206 7.707788 6.309766 31 C 8.922446 9.345293 10.756162 9.013310 7.720160 32 H 1.094173 2.815619 2.633959 2.149825 2.107463 33 H 2.795752 1.092980 3.466880 4.149163 2.577094 34 H 2.767855 1.089827 2.828962 4.236827 3.132156 35 H 2.167268 4.189827 3.543773 1.090963 2.747625 36 H 2.172212 4.239973 2.697140 1.092980 3.442955 37 H 2.164224 4.703017 4.012182 1.093119 2.718944 38 H 3.222815 2.410249 2.733538 3.786406 3.751516 39 H 3.765760 3.871093 2.130973 3.652310 4.951247 40 H 5.148227 5.092797 3.427755 5.610356 6.468229 41 H 5.632985 5.711884 3.427789 5.396555 7.033628 42 H 5.102932 2.873756 3.942960 6.408178 5.625296 43 H 4.948141 5.466081 7.199604 5.796168 3.498655 44 H 6.490761 4.461872 5.036984 7.289095 6.982493 45 H 6.362206 6.848934 8.600403 6.939719 4.864048 46 H 4.569708 5.286170 6.244618 4.590144 3.715452 47 H 8.305312 8.717298 10.425140 8.675923 6.876309 48 H 7.048048 7.572706 8.605459 6.959486 6.138874 16 17 18 19 20 16 C 0.000000 17 C 2.371865 0.000000 18 C 6.647046 6.825766 0.000000 19 C 1.385322 2.783649 8.006214 0.000000 20 C 2.759311 1.391778 8.160462 2.425598 0.000000 21 C 3.780734 4.309583 6.825322 4.542840 4.998200 22 C 6.662485 7.301446 1.373773 8.015160 8.567315 23 C 2.368766 2.386309 8.654864 1.387146 1.386295 24 C 7.923454 7.808376 1.470283 9.274465 9.176716 25 C 4.911450 4.343258 7.248782 5.584643 5.077740 26 C 9.128560 9.159993 2.511326 10.495204 10.526323 27 C 8.134978 7.600776 2.482523 9.434626 8.969998 28 C 10.326884 10.156991 3.780653 11.685630 11.535890 29 C 9.456191 8.769724 3.762578 10.738961 10.128717 30 C 10.479793 9.987964 4.273803 11.802390 11.361366 31 C 11.825974 11.206491 5.702408 13.134071 12.570089 32 H 2.737625 3.857501 4.307803 3.969164 4.824855 33 H 4.139937 4.492707 3.629152 5.471915 5.749344 34 H 2.893214 4.122492 4.795531 4.169556 5.117087 35 H 4.552673 3.846625 4.097663 5.571105 4.995223 36 H 3.350648 3.008785 5.347701 4.132593 3.848644 37 H 4.529778 4.636101 4.297547 5.491669 5.579465 38 H 4.023221 2.900955 4.937675 5.078169 4.221620 39 H 3.352657 1.084101 6.619739 3.867689 2.148315 40 H 2.153009 3.867031 8.656447 1.083438 3.411812 41 H 3.843386 2.165810 8.929544 3.401579 1.084154 42 H 3.713640 4.803324 7.100078 4.404201 5.371569 43 H 7.581238 8.341275 2.220493 8.922941 9.593660 44 H 5.797845 4.893583 7.951579 6.367691 5.534722 45 H 9.245050 9.545772 2.745968 10.615518 10.887460 46 H 7.381641 6.650635 2.670302 8.634658 8.006136 47 H 11.253141 11.182615 4.655940 12.621362 12.560913 48 H 9.801686 8.858335 4.629913 11.028888 10.182976 21 22 23 24 25 21 C 0.000000 22 C 6.877538 0.000000 23 C 5.077884 8.854616 0.000000 24 C 7.818004 2.538807 9.810771 0.000000 25 C 2.090833 7.664317 5.633190 7.941444 0.000000 26 C 8.837190 3.026440 11.107374 1.403722 9.032754 27 C 8.010765 3.777806 9.778829 1.403189 7.783159 28 C 9.879103 4.410320 12.213946 2.425885 9.861189 29 C 9.144332 4.959882 11.013857 2.426736 8.725588 30 C 10.023505 5.219511 12.177296 2.803718 9.725688 31 C 11.250492 6.624505 13.448542 4.232341 10.803131 32 H 4.950347 4.211566 4.843303 5.688476 6.038212 33 H 3.198684 3.825954 6.132254 4.658137 3.871232 34 H 2.647004 4.614491 5.108546 6.060447 4.137685 35 H 6.409857 4.869940 5.729274 4.901157 6.526875 36 H 6.153784 5.780960 4.317492 6.398698 6.581902 37 H 7.009671 4.632969 5.933545 5.357422 7.592927 38 H 3.677297 5.672231 5.125289 5.631504 3.139260 39 H 4.688697 7.286276 3.373035 7.433349 4.278525 40 H 5.056766 8.514674 2.162688 9.988421 6.335341 41 H 5.780262 9.440087 2.145457 9.849632 5.541229 42 H 1.081144 6.945696 5.175268 8.207760 3.150440 43 H 7.615833 1.080604 9.825976 2.949044 8.472836 44 H 3.136558 8.482199 6.223775 8.503098 1.081480 45 H 8.968384 2.729132 11.346626 2.165733 9.390559 46 H 7.432220 4.043536 8.880234 2.147214 7.101958 47 H 10.716711 5.069321 13.200635 3.408800 10.758264 48 H 9.488784 5.901923 11.171558 3.409938 8.847664 26 27 28 29 30 26 C 0.000000 27 C 2.414804 0.000000 28 C 1.384972 2.789019 0.000000 29 C 2.790134 1.385868 2.427670 0.000000 30 C 2.412604 2.411789 1.403238 1.402053 0.000000 31 C 3.718264 3.718498 2.452901 2.452865 1.428624 32 H 6.810308 6.141252 8.078227 7.520726 8.394318 33 H 5.714249 4.999621 6.823348 6.234999 7.053325 34 H 7.069678 6.542307 8.294214 7.848221 8.643994 35 H 6.250080 4.675748 7.188729 5.864755 7.028579 36 H 7.702760 6.355827 8.760764 7.597837 8.720034 37 H 6.535194 5.528224 7.629011 6.782374 7.741702 38 H 6.939284 5.312394 7.799027 6.387469 7.563129 39 H 8.814545 7.046931 9.703741 8.123481 9.401060 40 H 11.150458 10.256626 12.389706 11.588418 12.596123 41 H 11.225267 9.511690 12.161930 10.592779 11.879084 42 H 9.159112 8.559514 10.281050 9.748881 10.555109 43 H 2.918428 4.324877 4.255356 5.325323 5.301215 44 H 9.592269 8.196071 10.308458 9.017393 10.048502 45 H 1.084882 3.405057 2.129975 3.874923 3.388710 46 H 3.393570 1.084067 3.873017 2.146948 3.397825 47 H 2.146629 3.873746 1.084733 3.410404 2.159779 48 H 3.874999 2.148229 3.410597 1.084871 2.158629 31 32 33 34 35 31 C 0.000000 32 H 9.794534 0.000000 33 H 8.372129 3.252721 0.000000 34 H 10.006281 2.606908 1.778978 0.000000 35 H 8.269836 3.059452 4.264273 4.748558 0.000000 36 H 9.999007 2.497166 4.716157 4.527735 1.776076 37 H 9.050013 2.474152 4.854239 4.877738 1.774182 38 H 8.731838 4.034346 2.600241 3.460798 3.491356 39 H 10.550890 4.317738 4.530192 4.581440 3.545420 40 H 13.954520 4.493928 6.149652 4.650881 6.440457 41 H 13.024948 5.804663 6.602391 6.116663 5.557023 42 H 11.828054 4.914978 3.581044 2.547041 6.845695 43 H 6.635622 5.143589 4.668337 5.397370 5.925591 44 H 11.029028 6.969143 4.766183 5.189890 7.121444 45 H 4.580931 6.844414 5.884124 7.064150 6.727481 46 H 4.596880 5.573686 4.550594 6.061887 3.796550 47 H 2.675981 8.956137 7.692944 9.118831 8.215252 48 H 2.676145 8.048965 6.748661 8.388910 6.069319 36 37 38 39 40 36 H 0.000000 37 H 1.772223 0.000000 38 H 3.989072 4.821392 0.000000 39 H 3.168783 4.710348 2.413309 0.000000 40 H 4.934445 6.134907 6.056783 4.951037 0.000000 41 H 4.520466 6.287684 4.769696 2.498782 4.300460 42 H 6.420616 7.187122 4.508562 5.358325 4.699810 43 H 6.815033 5.591517 6.668630 8.347611 9.354239 44 H 7.265767 8.338613 3.663323 4.663081 7.153615 45 H 8.024407 6.768676 7.445018 9.312386 11.181896 46 H 5.510774 4.890690 4.437326 6.041082 9.508715 47 H 9.752809 8.554402 8.816354 10.756129 13.287431 48 H 7.834199 7.179190 6.496012 8.106557 11.936004 41 42 43 44 45 41 H 0.000000 42 H 6.243344 0.000000 43 H 10.485620 7.610957 0.000000 44 H 5.809123 4.167609 9.292990 0.000000 45 H 11.658705 9.167846 2.251964 10.032173 0.000000 46 H 8.500192 8.042704 4.797794 7.491114 4.298269 47 H 13.209211 11.071358 4.702284 11.211532 2.451789 48 H 10.542320 10.180909 6.347888 9.023260 4.959764 46 47 48 46 H 0.000000 47 H 4.957750 0.000000 48 H 2.479358 4.306482 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740044 0.0623748 0.0595113 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5672347760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000003 -0.000041 -0.000009 Rot= 1.000000 -0.000006 -0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2442 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2505 988. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 6 cycles NFock= 6 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 -0.000002812 0.000003297 -0.000005718 2 9 -0.000000486 -0.000001444 -0.000000553 3 9 -0.000006213 0.000001024 -0.000001744 4 8 -0.000001717 0.000001710 -0.000000890 5 7 -0.000007607 0.000005490 0.000012057 6 7 -0.000002215 0.000000288 0.000004259 7 7 -0.000004241 0.000001929 -0.000000036 8 7 0.000004765 -0.000007049 -0.000000017 9 7 -0.000006482 0.000000671 0.000003081 10 6 0.000001703 -0.000006418 0.000005561 11 6 0.000001532 0.000002774 -0.000003362 12 6 0.000000942 -0.000003203 -0.000005641 13 6 -0.000002444 0.000001051 -0.000004847 14 6 -0.000001469 0.000001220 -0.000003120 15 6 0.000002217 -0.000004996 -0.000002155 16 6 0.000005140 -0.000001689 0.000003741 17 6 0.000001350 0.000003989 0.000002425 18 6 0.000001004 0.000003090 -0.000001104 19 6 -0.000008340 -0.000000092 -0.000006903 20 6 -0.000003894 0.000001299 0.000000147 21 6 0.000004012 -0.000008682 0.000006654 22 6 0.000003212 -0.000008376 -0.000001595 23 6 0.000010640 0.000001433 0.000005206 24 6 0.000000361 -0.000001041 -0.000002144 25 6 0.000002948 0.000006700 0.000003384 26 6 0.000001001 0.000000137 -0.000005269 27 6 -0.000000785 0.000000366 0.000002165 28 6 -0.000005311 -0.000000937 -0.000004035 29 6 0.000001521 0.000001433 0.000002734 30 6 -0.000000778 0.000000608 0.000001349 31 6 0.000008834 0.000005006 -0.000006390 32 1 0.000002279 -0.000004180 -0.000001246 33 1 0.000000114 0.000000150 0.000002355 34 1 -0.000000808 -0.000004070 0.000002444 35 1 -0.000000908 0.000001966 -0.000001695 36 1 -0.000001042 0.000000984 -0.000003909 37 1 0.000000581 -0.000000121 -0.000005166 38 1 0.000002525 0.000004389 0.000001733 39 1 -0.000000303 0.000002710 0.000000937 40 1 0.000002076 -0.000001670 0.000000379 41 1 -0.000000068 0.000003718 0.000001193 42 1 -0.000001300 -0.000002646 0.000005295 43 1 0.000002445 -0.000003863 -0.000002764 44 1 -0.000001142 0.000002073 0.000005925 45 1 -0.000000803 -0.000003765 0.000000603 46 1 -0.000000315 0.000002416 -0.000001891 47 1 0.000000889 -0.000001220 -0.000000657 48 1 -0.000000607 0.000003538 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012057 RMS 0.000003649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007542 RMS 0.000001777 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.40D-09 DEPred=-4.60D-09 R= 9.55D-01 Trust test= 9.55D-01 RLast= 2.04D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00008 0.00186 0.00209 0.00350 0.00521 Eigenvalues --- 0.00639 0.00971 0.01337 0.01376 0.01484 Eigenvalues --- 0.01785 0.01811 0.01876 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02159 0.02163 0.02171 Eigenvalues --- 0.02172 0.02186 0.02203 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02269 0.02280 0.02427 Eigenvalues --- 0.02463 0.02506 0.02856 0.03487 0.03858 Eigenvalues --- 0.04797 0.04975 0.05394 0.05464 0.05600 Eigenvalues --- 0.05665 0.05686 0.05814 0.05907 0.06378 Eigenvalues --- 0.06739 0.08135 0.08833 0.09323 0.12578 Eigenvalues --- 0.14690 0.15586 0.15909 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16074 0.16170 0.16307 0.16448 0.17136 Eigenvalues --- 0.17896 0.18580 0.19916 0.22018 0.22205 Eigenvalues --- 0.22701 0.23053 0.23352 0.23783 0.24095 Eigenvalues --- 0.24176 0.24513 0.24779 0.24933 0.25001 Eigenvalues --- 0.25076 0.25840 0.25869 0.26351 0.26551 Eigenvalues --- 0.27663 0.27884 0.28292 0.29372 0.31527 Eigenvalues --- 0.31773 0.33283 0.33980 0.34149 0.34444 Eigenvalues --- 0.34458 0.34528 0.34687 0.34841 0.35132 Eigenvalues --- 0.35400 0.35409 0.35467 0.35488 0.35517 Eigenvalues --- 0.35602 0.35760 0.35894 0.35987 0.36196 Eigenvalues --- 0.37455 0.41046 0.41425 0.41880 0.42502 Eigenvalues --- 0.42851 0.43559 0.44708 0.45887 0.46325 Eigenvalues --- 0.46370 0.46634 0.47214 0.47529 0.47551 Eigenvalues --- 0.48096 0.48507 0.49146 0.49851 0.52562 Eigenvalues --- 0.53062 0.54335 0.55607 0.56977 0.61972 Eigenvalues --- 0.63846 0.67058 1.27853 Eigenvalue 1 is 8.00D-05 Eigenvector: D92 D91 D90 D89 D102 1 0.50768 0.50681 0.47185 0.47098 0.06492 D104 D86 D4 D111 D63 1 0.06405 0.06277 -0.05286 -0.04955 0.04932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.09502959D-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: 2.69623 -1.69623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00119031 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30716 -0.00000 0.00008 -0.00007 0.00001 3.30717 R2 3.23542 0.00000 -0.00005 0.00003 -0.00001 3.23541 R3 2.55534 -0.00000 0.00001 -0.00001 -0.00000 2.55534 R4 2.53402 0.00001 0.00001 -0.00000 0.00001 2.53403 R5 2.65666 0.00000 -0.00003 0.00003 -0.00000 2.65666 R6 1.84690 0.00000 -0.00001 0.00001 -0.00000 1.84690 R7 2.55379 0.00001 -0.00002 0.00002 -0.00000 2.55379 R8 2.73969 0.00000 0.00002 -0.00001 0.00001 2.73970 R9 2.53621 -0.00001 -0.00001 0.00000 -0.00001 2.53620 R10 2.45462 -0.00000 -0.00002 0.00001 -0.00001 2.45462 R11 2.60319 -0.00000 0.00004 -0.00003 0.00001 2.60320 R12 2.50145 -0.00000 -0.00001 0.00001 -0.00000 2.50144 R13 2.50269 0.00000 0.00002 -0.00001 0.00001 2.50270 R14 2.55778 -0.00000 0.00003 -0.00002 0.00000 2.55778 R15 2.19846 -0.00001 0.00000 -0.00000 -0.00000 2.19846 R16 2.95198 0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92390 -0.00000 -0.00001 0.00000 -0.00001 2.92389 R18 2.90092 0.00000 -0.00004 0.00004 -0.00001 2.90091 R19 2.89349 0.00000 -0.00003 0.00003 -0.00001 2.89348 R20 2.84569 0.00000 -0.00002 0.00002 -0.00000 2.84569 R21 2.06769 0.00000 0.00001 -0.00000 0.00000 2.06769 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05947 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 -0.00004 0.00003 -0.00001 2.63794 R25 2.64010 -0.00000 0.00002 -0.00002 0.00000 2.64010 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R28 2.06570 0.00000 0.00001 -0.00001 0.00000 2.06570 R29 2.61788 0.00000 0.00003 -0.00002 0.00001 2.61789 R30 2.63008 0.00000 -0.00002 0.00002 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59605 -0.00000 -0.00001 0.00001 0.00000 2.59606 R33 2.77843 -0.00000 -0.00003 0.00003 -0.00000 2.77843 R34 2.62133 -0.00000 -0.00003 0.00002 -0.00001 2.62131 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61972 -0.00000 0.00002 -0.00002 0.00000 2.61972 R37 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04205 0.00000 -0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 0.00000 0.00000 0.00001 2.65265 R41 2.65164 -0.00000 -0.00002 0.00002 -0.00001 2.65164 R42 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R43 2.61722 -0.00000 0.00002 -0.00002 0.00000 2.61722 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R45 2.61891 0.00000 0.00001 -0.00001 0.00000 2.61891 R46 2.04859 0.00000 0.00000 -0.00001 -0.00000 2.04859 R47 2.65174 -0.00000 -0.00002 0.00002 -0.00001 2.65173 R48 2.04985 0.00000 -0.00001 0.00001 -0.00000 2.04985 R49 2.64950 -0.00000 -0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 0.00000 -0.00001 0.00001 -0.00000 2.05011 R51 2.69971 0.00000 0.00001 -0.00001 0.00000 2.69971 A1 1.56309 0.00000 -0.00001 0.00001 -0.00000 1.56309 A2 1.86979 0.00000 0.00005 -0.00003 0.00002 1.86980 A3 2.09788 -0.00000 0.00001 -0.00001 0.00000 2.09788 A4 1.91021 0.00000 -0.00000 0.00001 0.00000 1.91022 A5 2.27471 0.00000 -0.00001 0.00000 -0.00000 2.27470 A6 1.95698 0.00000 0.00001 0.00000 0.00001 1.95698 A7 1.79355 0.00000 0.00002 -0.00001 0.00000 1.79356 A8 1.79172 0.00001 -0.00002 0.00002 0.00000 1.79173 A9 1.87350 -0.00000 -0.00001 0.00000 -0.00001 1.87349 A10 1.90492 -0.00000 0.00002 -0.00002 0.00000 1.90492 A11 1.93158 0.00000 0.00000 0.00001 0.00001 1.93159 A12 1.91902 0.00000 0.00002 -0.00000 0.00001 1.91904 A13 1.90832 0.00000 -0.00000 0.00001 0.00001 1.90833 A14 1.92582 -0.00000 -0.00003 0.00001 -0.00002 1.92580 A15 1.94244 -0.00000 -0.00000 -0.00000 -0.00000 1.94244 A16 1.97246 -0.00000 -0.00002 0.00002 -0.00000 1.97246 A17 1.85450 0.00000 0.00001 -0.00000 0.00001 1.85451 A18 1.92000 0.00000 0.00000 0.00002 0.00002 1.92002 A19 1.89899 -0.00000 -0.00002 0.00001 -0.00001 1.89898 A20 1.87165 -0.00000 0.00003 -0.00004 -0.00001 1.87164 A21 1.94721 0.00000 -0.00001 0.00001 0.00000 1.94721 A22 1.89204 -0.00000 -0.00003 0.00002 -0.00001 1.89203 A23 1.87702 -0.00000 0.00001 -0.00001 -0.00000 1.87701 A24 1.89591 0.00000 0.00004 -0.00002 0.00002 1.89593 A25 1.94521 -0.00000 0.00001 -0.00001 -0.00000 1.94521 A26 1.90544 0.00000 -0.00002 0.00001 -0.00000 1.90544 A27 2.14827 -0.00000 0.00003 -0.00003 -0.00000 2.14827 A28 2.10593 0.00000 -0.00001 0.00002 0.00000 2.10594 A29 2.02897 0.00000 -0.00002 0.00001 -0.00000 2.02897 A30 1.92615 -0.00000 0.00004 -0.00003 0.00001 1.92617 A31 1.93090 0.00000 0.00001 -0.00001 0.00000 1.93091 A32 1.91973 0.00000 0.00000 0.00000 0.00000 1.91973 A33 1.89941 -0.00000 -0.00001 0.00000 -0.00001 1.89940 A34 1.89625 -0.00000 -0.00004 0.00003 -0.00001 1.89624 A35 1.89062 -0.00000 -0.00001 0.00001 -0.00000 1.89062 A36 1.98163 -0.00000 -0.00001 0.00001 -0.00000 1.98163 A37 2.10811 -0.00000 -0.00001 -0.00000 -0.00002 2.10809 A38 2.19307 0.00000 0.00002 -0.00000 0.00002 2.19309 A39 2.08305 0.00000 -0.00001 0.00001 -0.00000 2.08305 A40 2.04176 -0.00000 -0.00002 0.00001 -0.00000 2.04176 A41 2.15838 -0.00000 0.00003 -0.00002 0.00000 2.15838 A42 2.13457 -0.00000 -0.00000 -0.00000 -0.00000 2.13457 A43 2.05644 0.00000 0.00004 -0.00003 0.00001 2.05645 A44 2.09214 0.00000 -0.00003 0.00003 -0.00001 2.09213 A45 1.99993 -0.00000 -0.00002 0.00001 -0.00002 1.99992 A46 2.07736 0.00000 0.00001 -0.00001 0.00001 2.07737 A47 2.20589 -0.00000 0.00001 0.00000 0.00001 2.20590 A48 2.04875 -0.00000 -0.00001 0.00001 -0.00000 2.04874 A49 2.11047 -0.00000 -0.00002 0.00001 -0.00001 2.11045 A50 2.12397 0.00000 0.00004 -0.00002 0.00002 2.12399 A51 2.06655 0.00000 0.00001 -0.00001 0.00000 2.06655 A52 2.12116 -0.00000 -0.00001 0.00001 -0.00000 2.12115 A53 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A54 1.92719 -0.00000 0.00001 -0.00001 -0.00000 1.92719 A55 2.14408 0.00000 -0.00003 0.00003 0.00000 2.14408 A56 2.21190 0.00000 0.00003 -0.00002 0.00001 2.21190 A57 1.92311 -0.00000 0.00004 -0.00003 0.00001 1.92313 A58 2.10548 0.00000 -0.00005 0.00002 -0.00003 2.10546 A59 2.25459 -0.00000 0.00001 0.00001 0.00001 2.25460 A60 2.06904 -0.00000 0.00002 -0.00002 0.00000 2.06904 A61 2.08500 -0.00000 -0.00002 0.00001 -0.00001 2.08500 A62 2.12914 0.00000 -0.00001 0.00001 0.00000 2.12914 A63 2.12566 -0.00000 0.00001 0.00000 0.00001 2.12567 A64 2.08579 0.00000 0.00002 -0.00001 0.00001 2.08580 A65 2.07174 -0.00000 -0.00003 0.00001 -0.00002 2.07172 A66 2.00206 -0.00001 -0.00001 -0.00000 -0.00001 2.00206 A67 2.12291 0.00000 0.00003 -0.00002 0.00001 2.12292 A68 2.15820 0.00000 -0.00002 0.00002 -0.00000 2.15820 A69 2.10997 0.00000 0.00001 -0.00000 0.00001 2.10998 A70 2.10204 -0.00000 0.00001 0.00001 0.00002 2.10206 A71 2.07117 0.00000 -0.00002 -0.00000 -0.00003 2.07114 A72 2.11076 -0.00000 0.00003 -0.00001 0.00001 2.11077 A73 2.07373 0.00000 0.00001 -0.00000 0.00001 2.07374 A74 2.09870 -0.00000 -0.00003 0.00002 -0.00002 2.09868 A75 2.09142 0.00000 0.00001 0.00000 0.00001 2.09143 A76 2.09859 -0.00000 -0.00001 0.00000 -0.00001 2.09858 A77 2.09318 -0.00000 0.00001 -0.00001 0.00000 2.09318 A78 2.09062 0.00000 -0.00001 0.00001 0.00000 2.09062 A79 2.09971 -0.00000 0.00001 -0.00001 -0.00001 2.09971 A80 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09286 A81 2.09186 -0.00000 -0.00001 -0.00000 -0.00001 2.09184 A82 2.09497 0.00000 0.00001 0.00000 0.00001 2.09497 A83 2.09636 0.00000 0.00000 0.00000 0.00000 2.09637 A84 3.14145 -0.00000 -0.00005 0.00004 -0.00001 3.14144 A85 3.14147 -0.00000 0.00002 -0.00001 0.00001 3.14148 D1 0.00699 -0.00000 0.00016 -0.00024 -0.00008 0.00690 D2 3.12064 -0.00000 0.00015 -0.00015 -0.00000 3.12064 D3 -0.00384 0.00000 -0.00014 0.00025 0.00011 -0.00373 D4 3.13839 0.00000 0.00007 0.00016 0.00023 3.13862 D5 -2.80377 0.00000 0.00019 -0.00014 0.00005 -2.80371 D6 -0.72452 0.00000 0.00022 -0.00015 0.00007 -0.72446 D7 1.39811 -0.00000 0.00020 -0.00015 0.00005 1.39816 D8 3.11365 0.00000 0.00001 0.00005 0.00006 3.11371 D9 -0.00118 0.00000 -0.00007 0.00010 0.00003 -0.00115 D10 -0.98179 -0.00000 -0.00014 0.00015 0.00001 -0.98178 D11 1.10513 0.00000 -0.00012 0.00015 0.00003 1.10516 D12 -3.11996 0.00000 -0.00015 0.00017 0.00002 -3.11994 D13 2.12670 -0.00000 -0.00004 0.00009 0.00005 2.12675 D14 -2.06956 0.00000 -0.00002 0.00009 0.00007 -2.06949 D15 -0.01147 -0.00000 -0.00005 0.00011 0.00006 -0.01141 D16 -0.00384 -0.00000 0.00003 -0.00003 -0.00000 -0.00384 D17 -3.13856 -0.00000 -0.00001 -0.00001 -0.00003 -3.13859 D18 -3.11509 0.00000 -0.00006 0.00002 -0.00004 -3.11513 D19 0.03337 -0.00000 -0.00011 0.00005 -0.00006 0.03331 D20 -0.00804 0.00000 -0.00013 0.00017 0.00003 -0.00800 D21 -3.12008 0.00000 -0.00012 0.00006 -0.00005 -3.12014 D22 0.00507 0.00000 0.00002 0.00003 0.00005 0.00512 D23 -3.13597 -0.00000 -0.00006 -0.00004 -0.00010 -3.13607 D24 0.00590 -0.00000 0.00009 -0.00014 -0.00005 0.00585 D25 -3.14037 0.00000 -0.00000 0.00001 0.00000 -3.14037 D26 0.00691 -0.00000 0.00002 -0.00005 -0.00003 0.00688 D27 3.14130 -0.00000 0.00007 -0.00007 -0.00000 3.14130 D28 -0.00813 0.00000 -0.00007 0.00012 0.00005 -0.00808 D29 3.13825 -0.00000 0.00002 -0.00003 -0.00001 3.13824 D30 -0.92266 -0.00000 -0.00010 0.00005 -0.00005 -0.92271 D31 1.24799 0.00000 -0.00011 0.00008 -0.00003 1.24797 D32 -2.98729 -0.00000 -0.00008 0.00004 -0.00003 -2.98732 D33 -2.99282 -0.00000 -0.00013 0.00008 -0.00005 -2.99287 D34 -0.82217 0.00000 -0.00014 0.00011 -0.00003 -0.82220 D35 1.22574 -0.00000 -0.00010 0.00007 -0.00004 1.22570 D36 1.17351 0.00000 -0.00011 0.00007 -0.00004 1.17347 D37 -2.93902 0.00000 -0.00012 0.00010 -0.00002 -2.93904 D38 -0.89112 0.00000 -0.00008 0.00006 -0.00003 -0.89114 D39 1.15776 0.00000 -0.00009 0.00008 -0.00001 1.15775 D40 -0.92688 0.00000 -0.00007 0.00007 -0.00000 -0.92688 D41 -3.02687 0.00000 -0.00008 0.00007 -0.00001 -3.02688 D42 -3.07470 -0.00000 -0.00008 0.00007 -0.00001 -3.07471 D43 1.12385 -0.00000 -0.00006 0.00005 -0.00001 1.12384 D44 -0.97615 -0.00000 -0.00007 0.00005 -0.00001 -0.97616 D45 -0.96836 0.00000 -0.00009 0.00008 -0.00000 -0.96837 D46 -3.05300 0.00000 -0.00007 0.00007 -0.00000 -3.05300 D47 1.13019 0.00000 -0.00007 0.00007 -0.00001 1.13019 D48 -3.09861 0.00000 -0.00010 0.00008 -0.00002 -3.09863 D49 0.04820 0.00000 -0.00007 0.00004 -0.00004 0.04816 D50 1.12440 0.00000 -0.00009 0.00007 -0.00002 1.12439 D51 -2.01198 0.00000 -0.00006 0.00003 -0.00003 -2.01201 D52 -0.98833 -0.00000 -0.00009 0.00006 -0.00003 -0.98836 D53 2.15848 -0.00000 -0.00006 0.00002 -0.00004 2.15843 D54 1.12780 -0.00000 -0.00025 0.00020 -0.00005 1.12775 D55 -0.97534 -0.00000 -0.00027 0.00022 -0.00005 -0.97540 D56 -3.06337 -0.00000 -0.00027 0.00022 -0.00005 -3.06343 D57 -1.07215 -0.00000 -0.00023 0.00017 -0.00006 -1.07222 D58 3.10789 -0.00000 -0.00025 0.00019 -0.00006 3.10782 D59 1.01986 -0.00000 -0.00025 0.00018 -0.00006 1.01979 D60 -3.11773 0.00000 -0.00025 0.00020 -0.00005 -3.11778 D61 1.06231 0.00000 -0.00027 0.00022 -0.00005 1.06226 D62 -1.02572 0.00000 -0.00027 0.00022 -0.00005 -1.02577 D63 1.93119 -0.00000 -0.00056 0.00028 -0.00028 1.93091 D64 -1.24193 0.00000 -0.00058 0.00039 -0.00019 -1.24212 D65 -2.16914 -0.00000 -0.00057 0.00030 -0.00027 -2.16941 D66 0.94093 0.00000 -0.00059 0.00041 -0.00018 0.94075 D67 -0.10661 -0.00000 -0.00058 0.00030 -0.00029 -0.10690 D68 3.00345 -0.00000 -0.00060 0.00041 -0.00019 3.00326 D69 -0.00102 0.00000 0.00002 -0.00003 -0.00001 -0.00103 D70 -3.14157 -0.00000 0.00002 -0.00003 -0.00001 -3.14159 D71 3.13557 0.00000 -0.00000 0.00001 0.00001 3.13558 D72 -0.00498 0.00000 -0.00000 0.00000 0.00000 -0.00498 D73 3.14099 0.00000 -0.00002 0.00003 0.00001 3.14100 D74 0.00773 0.00000 -0.00001 0.00003 0.00002 0.00775 D75 0.00427 -0.00000 0.00001 -0.00001 -0.00000 0.00427 D76 -3.12899 -0.00000 0.00001 -0.00001 0.00000 -3.12899 D77 -3.13845 -0.00000 -0.00000 -0.00001 -0.00001 -3.13846 D78 0.00316 -0.00000 0.00001 -0.00001 -0.00001 0.00316 D79 0.00213 0.00000 0.00000 -0.00000 0.00000 0.00213 D80 -3.13944 0.00000 0.00001 -0.00001 0.00000 -3.13944 D81 -0.00083 0.00000 -0.00001 0.00001 0.00000 -0.00083 D82 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D83 3.13226 0.00000 -0.00001 0.00001 -0.00000 3.13226 D84 -0.00792 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00028 -0.00000 0.00010 -0.00022 -0.00011 0.00017 D86 3.14117 -0.00000 -0.00013 -0.00012 -0.00025 3.14092 D87 3.14127 -0.00000 0.00019 -0.00014 0.00006 3.14132 D88 -0.00103 0.00000 -0.00004 -0.00004 -0.00008 -0.00111 D89 -3.10003 0.00000 -0.00141 -0.00043 -0.00184 -3.10186 D90 0.04206 0.00000 -0.00142 -0.00042 -0.00184 0.04022 D91 0.04220 -0.00000 -0.00150 -0.00051 -0.00201 0.04018 D92 -3.09890 -0.00000 -0.00152 -0.00050 -0.00202 -3.10091 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00168 -0.00000 -0.00000 0.00000 -0.00000 0.00168 D95 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00011 D96 -3.13993 -0.00000 -0.00001 0.00001 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00001 -0.00001 3.14086 D98 -0.00230 0.00000 0.00001 -0.00001 -0.00000 -0.00230 D99 -0.00211 -0.00000 -0.00001 0.00000 -0.00000 -0.00212 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.13971 0.00000 -0.00010 -0.00001 -0.00011 -3.13982 D102 0.00489 0.00000 -0.00022 -0.00004 -0.00026 0.00464 D103 0.00139 -0.00000 -0.00009 -0.00002 -0.00011 0.00128 D104 -3.13720 0.00000 -0.00020 -0.00005 -0.00025 -3.13745 D105 3.14011 -0.00000 0.00009 0.00000 0.00009 3.14020 D106 -0.00013 -0.00000 0.00006 0.00001 0.00007 -0.00006 D107 -0.00100 0.00000 0.00008 0.00001 0.00009 -0.00091 D108 -3.14124 0.00000 0.00005 0.00002 0.00007 -3.14117 D109 -0.00082 -0.00000 0.00004 0.00002 0.00005 -0.00077 D110 -3.14098 -0.00000 -0.00001 -0.00001 -0.00002 -3.14099 D111 3.13781 -0.00000 0.00015 0.00004 0.00019 3.13800 D112 -0.00234 -0.00000 0.00010 0.00002 0.00012 -0.00222 D113 0.00006 -0.00000 -0.00001 -0.00000 -0.00002 0.00004 D114 -3.14088 -0.00000 -0.00004 -0.00000 -0.00004 -3.14092 D115 3.14028 -0.00000 0.00001 -0.00001 0.00001 3.14029 D116 -0.00066 -0.00000 -0.00001 -0.00000 -0.00002 -0.00067 D117 -0.00014 0.00000 0.00003 -0.00000 0.00002 -0.00012 D118 -3.14137 0.00000 0.00001 -0.00002 -0.00001 -3.14138 D119 3.14001 0.00000 0.00008 0.00002 0.00009 3.14011 D120 -0.00122 0.00000 0.00006 0.00000 0.00006 -0.00115 D121 0.00052 0.00000 -0.00004 -0.00000 -0.00004 0.00048 D122 -3.14144 0.00000 -0.00002 0.00001 -0.00001 -3.14145 D123 3.14146 -0.00000 -0.00001 -0.00000 -0.00002 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00001 0.00001 -0.00048 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.007971 0.000006 NO RMS Displacement 0.001190 0.000004 NO Predicted change in Energy=-2.437868D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751005 -1.718031 2.564774 2 9 0 -3.569038 -1.136092 1.734984 3 9 0 -7.011100 -1.111551 -1.434209 4 8 0 -0.872780 0.284304 -1.260915 5 7 0 -2.126581 2.041261 0.724796 6 7 0 1.549167 -1.019219 0.232326 7 7 0 -1.818802 2.740792 -0.389757 8 7 0 -3.479086 3.763443 0.741500 9 7 0 8.655193 0.942336 -1.668892 10 6 0 -1.560469 -0.212008 -0.139683 11 6 0 -0.887493 -1.564383 0.258304 12 6 0 -1.435293 0.802085 1.022188 13 6 0 -3.037875 -0.458868 -0.475628 14 6 0 -0.806293 -2.517979 -0.936905 15 6 0 0.477563 -1.385558 0.868464 16 6 0 -3.968929 -0.904464 0.464176 17 6 0 -3.519150 -0.247423 -1.770041 18 6 0 2.651290 -0.970770 1.057331 19 6 0 -5.304492 -1.131103 0.174279 20 6 0 -4.851147 -0.460989 -2.112409 21 6 0 -3.117409 2.662724 1.383033 22 6 0 2.403737 -1.319245 2.362910 23 6 0 -5.722900 -0.899783 -1.127866 24 6 0 3.947311 -0.565864 0.493320 25 6 0 -2.660155 3.761308 -0.336166 26 6 0 5.116566 -0.541665 1.269657 27 6 0 4.026858 -0.191276 -0.856601 28 6 0 6.327426 -0.155038 0.719669 29 6 0 5.232772 0.197053 -1.418388 30 6 0 6.393023 0.217797 -0.631538 31 6 0 7.639824 0.617097 -1.203391 32 1 0 -1.528644 -2.011987 1.023674 33 1 0 -0.376860 1.026089 1.177583 34 1 0 -1.856293 0.404422 1.945417 35 1 0 -0.152268 -2.106495 -1.707055 36 1 0 -1.797705 -2.681992 -1.366799 37 1 0 -0.405958 -3.483831 -0.617887 38 1 0 -1.069480 1.239847 -1.319560 39 1 0 -2.815051 0.087367 -2.523323 40 1 0 -5.989644 -1.475486 0.939656 41 1 0 -5.211174 -0.293391 -3.121210 42 1 0 -3.531100 2.288585 2.309183 43 1 0 3.086893 -1.363330 3.199004 44 1 0 -2.673857 4.525923 -1.100873 45 1 0 5.088097 -0.829368 2.315309 46 1 0 3.124931 -0.208902 -1.457782 47 1 0 7.224580 -0.140770 1.329222 48 1 0 5.282385 0.485244 -2.463103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437338 0.000000 3 F 8.752711 4.678908 0.000000 4 O 4.613233 4.273493 6.297413 0.000000 5 N 5.079202 3.632731 6.201617 2.932909 0.000000 6 N 2.562365 5.335510 8.721470 3.129660 4.808345 7 N 5.934161 4.754795 6.549151 2.772761 1.351406 8 N 7.159927 5.000055 6.401125 4.786116 2.189854 9 N 9.352949 12.858384 15.802096 9.559378 11.098829 10 C 3.863302 2.898734 5.674006 1.405846 2.478917 11 C 2.833387 3.091068 6.369318 2.392883 3.841044 12 C 3.675657 2.969423 6.386353 2.407712 1.449785 13 C 5.018480 2.372251 4.139008 2.420044 2.919267 14 C 3.914951 4.084282 6.381612 2.821736 5.029023 15 C 1.750079 4.145850 7.839480 3.024255 4.306425 16 C 5.229931 1.352228 3.591873 3.738348 3.484174 17 C 6.259994 3.616272 3.612923 2.746856 3.660810 18 C 2.538083 6.259315 9.979447 4.400971 5.657823 19 C 6.536665 2.334015 2.345235 4.868596 4.523945 20 C 7.405424 4.111205 2.355542 4.136171 4.662000 21 C 5.962562 3.841723 6.110878 4.205436 1.342100 22 C 1.712105 6.008483 10.153836 5.141891 5.873687 23 C 7.497771 3.590387 1.340951 4.994340 5.001561 24 C 3.979295 7.639528 11.140014 5.199366 6.613838 25 C 7.076342 5.394466 6.624287 4.017390 2.090192 26 C 4.703115 8.718348 12.438487 6.554258 7.709187 27 C 4.976746 8.081251 11.091305 4.939241 6.734229 28 C 6.078144 9.996666 13.545123 7.480555 8.734643 29 C 6.294392 9.444199 12.313614 6.108206 7.883807 30 C 6.767290 10.328412 13.493774 7.293314 8.817500 31 C 8.191931 11.719485 14.754358 8.519301 10.056283 32 H 2.767345 2.331601 6.075302 3.304914 4.108002 33 H 3.275145 3.895603 7.443392 2.596623 2.072948 34 H 3.418539 2.313215 6.347604 3.355933 2.059663 35 H 4.383529 4.946073 6.935988 2.536553 5.197662 36 H 4.783556 3.892106 5.445210 3.108956 5.176103 37 H 3.819154 4.588350 7.065549 3.851007 5.940537 38 H 5.210686 4.606855 6.391014 0.977339 2.437030 39 H 6.470313 4.494278 4.497821 2.324839 3.852528 40 H 6.938024 2.570422 2.609801 5.841375 5.228473 41 H 8.361075 5.195131 2.599056 4.755638 5.455004 42 H 5.869814 3.472687 6.138755 4.881537 2.131696 43 H 2.446311 6.818828 11.113034 6.187454 6.700244 44 H 8.009595 6.395455 7.120667 4.610946 3.131473 45 H 4.434222 8.681984 12.670007 7.040007 7.926022 46 H 4.908559 7.474133 10.176171 4.032829 6.115984 47 H 6.776542 10.847004 14.533876 8.512153 9.621373 48 H 7.118101 9.929771 12.439378 6.274686 8.214417 6 7 8 9 10 6 N 0.000000 7 N 5.086048 0.000000 8 N 6.958193 2.254352 0.000000 9 N 7.613010 10.703980 12.688946 0.000000 10 C 3.234164 2.974610 4.501310 10.393783 0.000000 11 C 2.497037 4.452174 5.944373 10.052888 1.562117 12 C 3.584415 2.428838 3.609088 10.444112 1.547256 13 C 4.675056 3.425104 4.416332 11.837021 1.535098 14 C 3.026810 5.383235 7.029732 10.100955 2.553790 15 C 1.298927 4.887041 6.494875 8.873042 2.558741 16 C 5.524157 4.317423 4.701725 12.935575 2.577755 17 C 5.503906 3.704833 4.732493 12.232758 2.548676 18 C 1.377554 5.987610 7.752034 6.865793 4.443813 19 C 6.854818 5.240204 5.254563 14.232681 3.867946 20 C 6.839110 4.734348 5.279506 13.586289 3.844763 21 C 6.054565 2.198922 1.324371 12.282838 3.606495 22 C 2.315101 6.472319 7.941681 7.775016 4.817040 23 C 7.399146 5.388931 5.502265 14.505712 4.333056 24 C 2.454535 6.705361 8.599760 5.395736 5.555318 25 C 6.394921 1.323707 1.353520 11.737114 4.127367 26 C 3.745724 7.850320 9.627988 4.833136 6.832110 27 C 2.830230 6.556425 8.633245 4.833878 5.633172 28 C 4.880170 8.716518 10.560428 3.511118 7.934773 29 C 4.215818 7.566597 9.658195 3.511575 6.924634 30 C 5.073402 8.594069 10.579006 2.592001 7.980269 31 C 6.467992 9.728191 11.718032 1.163376 9.298618 32 H 3.329376 4.966980 6.102413 10.940223 2.143441 33 H 2.964182 2.734219 4.160178 9.470344 2.160788 34 H 4.069225 3.303493 3.919935 11.128517 2.194343 35 H 2.799688 5.292334 7.177696 9.320310 2.833508 36 H 4.064920 5.510140 6.986816 11.067524 2.768197 37 H 3.258787 6.387026 7.988432 10.139035 3.502342 38 H 3.790652 1.918033 4.052494 9.735492 1.934183 39 H 5.278687 3.547574 4.961205 11.533756 2.710229 40 H 7.585655 6.077850 5.812792 15.070555 4.730638 41 H 7.581243 5.308040 5.863324 13.996870 4.714209 42 H 6.408121 3.228116 2.153031 12.889654 4.016628 43 H 3.359195 7.334090 8.685345 7.747158 5.836982 44 H 7.096475 2.103211 2.150374 11.895886 4.960999 45 H 4.110825 8.232173 9.847203 5.633556 7.114180 46 H 2.448696 5.855072 8.014326 5.652761 4.867276 47 H 5.846808 9.645779 11.408627 3.494060 8.907292 48 H 4.844136 7.733894 9.888349 3.495073 7.260102 11 12 13 14 15 11 C 0.000000 12 C 2.546326 0.000000 13 C 2.526848 2.530163 0.000000 14 C 1.531164 3.905959 3.071265 0.000000 15 C 1.505872 2.910057 3.876034 2.487975 0.000000 16 C 3.158026 3.105318 1.395940 3.816900 4.490679 17 C 3.574099 3.638745 1.397082 3.634437 4.922476 18 C 3.676113 4.454707 5.914271 4.280854 2.220992 19 C 4.438994 4.407591 2.451903 4.836522 5.829134 20 C 4.748507 4.805114 2.442747 4.687629 6.175402 21 C 4.909783 2.534107 3.633907 6.128870 5.438491 22 C 3.914288 4.586472 6.197474 4.757103 2.438834 23 C 5.073887 5.089466 2.798068 5.179580 6.532003 24 C 4.942429 5.578836 7.052881 5.334140 3.584938 25 C 5.644352 3.478852 4.239341 6.574735 6.147084 26 C 6.173938 6.692815 8.339532 6.622311 4.732173 27 C 5.222957 5.861033 7.080056 5.364638 4.123063 28 C 7.365742 7.827350 9.446158 7.695302 5.979733 29 C 6.585712 7.126400 8.350008 6.638791 5.508753 30 C 7.548105 8.022389 9.456427 7.707650 6.309787 31 C 8.922474 9.345864 10.756421 9.013136 7.720181 32 H 1.094174 2.815621 2.633982 2.149811 2.107457 33 H 2.795776 1.092980 3.466872 4.149203 2.577137 34 H 2.767872 1.089829 2.828933 4.236827 3.132210 35 H 2.167274 4.189840 3.543701 1.090963 2.747678 36 H 2.172210 4.239976 2.697125 1.092981 3.442962 37 H 2.164225 4.703026 4.012185 1.093120 2.718933 38 H 3.222806 2.410236 2.733575 3.786416 3.751472 39 H 3.765795 3.871073 2.130981 3.652350 4.951266 40 H 5.148212 5.092765 3.427752 5.610294 6.468224 41 H 5.633006 5.711838 3.427786 5.396569 7.033637 42 H 5.102953 2.873751 3.942962 6.408176 5.625334 43 H 4.948119 5.466052 7.199567 5.796193 3.498645 44 H 6.490785 4.461883 5.037021 7.289118 6.982502 45 H 6.362326 6.847512 8.599885 6.940615 4.864127 46 H 4.569664 5.288477 6.245582 4.588864 3.715440 47 H 8.305376 8.716459 10.424810 8.676485 6.876339 48 H 7.048008 7.574618 8.606284 6.958493 6.138855 16 17 18 19 20 16 C 0.000000 17 C 2.371862 0.000000 18 C 6.647069 6.825803 0.000000 19 C 1.385328 2.783651 8.006244 0.000000 20 C 2.759306 1.391777 8.160496 2.425596 0.000000 21 C 3.780769 4.309550 6.825411 4.542856 4.998154 22 C 6.662440 7.301416 1.373773 8.015129 8.567288 23 C 2.368762 2.386311 8.654894 1.387139 1.386297 24 C 7.923532 7.808473 1.470282 9.274543 9.176802 25 C 4.911504 4.343247 7.248851 5.584689 5.077724 26 C 9.128343 9.159800 2.511335 10.495034 10.526167 27 C 8.135459 7.601299 2.482525 9.435045 8.970439 28 C 10.326754 10.156881 3.780663 11.685532 11.535804 29 C 9.456675 8.770254 3.762586 10.739391 10.129172 30 C 10.479986 9.988182 4.273820 11.802572 11.361562 31 C 11.826204 11.206748 5.702426 13.134287 12.570320 32 H 2.737633 3.857544 4.307797 3.969188 4.824898 33 H 4.139921 4.492694 3.629270 5.471896 5.749321 34 H 2.893180 4.122453 4.795639 4.169513 5.117034 35 H 4.552585 3.846559 4.097760 5.571016 4.995145 36 H 3.350565 3.008837 5.347733 4.132521 3.848675 37 H 4.529763 4.636137 4.297511 5.491674 5.579505 38 H 4.023256 2.900997 4.937668 5.078216 4.221665 39 H 3.352658 1.084100 6.619791 3.867691 2.148309 40 H 2.153006 3.867032 8.656461 1.083437 3.411815 41 H 3.843381 2.165806 8.929579 3.401576 1.084153 42 H 3.713666 4.803285 7.100174 4.404203 5.371514 43 H 7.581192 8.341251 2.220500 8.922905 9.593635 44 H 5.797904 4.893581 7.951646 6.367746 5.534716 45 H 9.244569 9.545336 2.746003 10.615129 10.887101 46 H 7.382451 6.651527 2.670313 8.635349 8.006867 47 H 11.252830 11.182332 4.655944 12.621105 12.560675 48 H 9.802400 8.859128 4.629913 11.029520 10.183654 21 22 23 24 25 21 C 0.000000 22 C 6.877447 0.000000 23 C 5.077859 8.854586 0.000000 24 C 7.818288 2.538813 9.810848 0.000000 25 C 2.090840 7.664205 5.633203 7.941730 0.000000 26 C 8.836250 3.026430 11.107223 1.403724 9.031702 27 C 8.012604 3.777841 9.779230 1.403186 7.785237 28 C 9.878498 4.410324 12.213861 2.425893 9.860485 29 C 9.146202 4.959921 11.014273 2.426743 8.727739 30 C 10.024194 5.219542 12.177476 2.803736 9.726445 31 C 11.251322 6.624541 13.448756 4.232361 10.804060 32 H 4.950377 4.211539 4.843336 5.688465 6.038247 33 H 3.198654 3.825874 6.132228 4.658432 3.871213 34 H 2.647001 4.614454 5.108490 6.060681 4.137692 35 H 6.409848 4.870065 5.729185 4.901198 6.526864 36 H 6.153794 5.780997 4.317466 6.398692 6.581956 37 H 7.009692 4.633030 5.933570 5.357263 7.592945 38 H 3.677308 5.672105 5.125337 5.631636 3.139280 39 H 4.688657 7.286260 3.373033 7.433465 4.278492 40 H 5.056787 8.514628 2.162692 9.988479 6.335395 41 H 5.780196 9.440064 2.145460 9.849717 5.541187 42 H 1.081145 6.945618 5.175229 8.208037 3.150449 43 H 7.615788 1.080602 9.825943 2.949067 8.472775 44 H 3.136564 8.482084 6.223799 8.503389 1.081480 45 H 8.966280 2.729109 11.346280 2.165749 9.388292 46 H 7.435272 4.043596 8.880895 2.147214 7.105478 47 H 10.715373 5.069304 13.200403 3.408802 10.756753 48 H 9.491612 5.901965 11.172173 3.409939 8.851011 26 27 28 29 30 26 C 0.000000 27 C 2.414790 0.000000 28 C 1.384972 2.789006 0.000000 29 C 2.790125 1.385870 2.427658 0.000000 30 C 2.412606 2.411790 1.403235 1.402050 0.000000 31 C 3.718270 3.718502 2.452905 2.452868 1.428626 32 H 6.810373 6.141175 8.078274 7.520657 8.394312 33 H 5.713499 5.001261 6.822917 6.236533 7.053905 34 H 7.069123 6.543517 8.293895 7.849397 8.644462 35 H 6.250610 4.675085 7.189131 5.864156 7.028506 36 H 7.703185 6.355273 8.761084 7.597314 8.719943 37 H 6.535858 5.527003 7.629442 6.781224 7.741343 38 H 6.938660 5.313672 7.798614 6.388707 7.563525 39 H 8.814360 7.047505 9.703641 8.124062 9.401303 40 H 11.150284 10.256999 12.389599 11.588804 12.596281 41 H 11.225131 9.512103 12.161857 10.593212 11.879274 42 H 9.158224 8.561228 10.280485 9.750628 10.555767 43 H 2.918405 4.324948 4.255364 5.325402 5.301274 44 H 9.591171 8.198245 10.307709 9.019685 10.049305 45 H 1.084882 3.405055 2.129958 3.874915 3.388700 46 H 3.393562 1.084066 3.873004 2.146938 3.397819 47 H 2.146622 3.873733 1.084733 3.410394 2.159777 48 H 3.874989 2.148226 3.410587 1.084870 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794525 0.000000 33 H 8.372786 3.252722 0.000000 34 H 10.006821 2.606914 1.778977 0.000000 35 H 8.269724 3.059449 4.264348 4.748574 0.000000 36 H 9.998883 2.497131 4.716200 4.527710 1.776073 37 H 9.049588 2.474161 4.854270 4.877757 1.774176 38 H 8.732314 4.034353 2.600218 3.460791 3.491338 39 H 10.551174 4.317792 4.530196 4.581417 3.545383 40 H 13.954711 4.493930 6.149620 4.650828 6.440358 41 H 13.025174 5.804710 6.602366 6.116607 5.556952 42 H 11.828846 4.915006 3.581012 2.547033 6.845685 43 H 6.635689 5.143540 4.668304 5.397362 5.925696 44 H 11.030026 6.969181 4.766172 5.189899 7.121435 45 H 4.580919 6.844573 5.882423 7.062833 6.728439 46 H 4.596874 5.573554 4.553339 6.063870 3.795133 47 H 2.675990 8.956213 7.691974 9.118069 8.215896 48 H 2.676150 8.048844 6.750864 8.390607 6.068292 36 37 38 39 40 36 H 0.000000 37 H 1.772224 0.000000 38 H 3.989156 4.821384 0.000000 39 H 3.168894 4.710401 2.413354 0.000000 40 H 4.934343 6.134895 6.056823 4.951038 0.000000 41 H 4.520524 6.287737 4.769737 2.498769 4.300465 42 H 6.420603 7.187144 4.508570 5.358284 4.699817 43 H 6.815037 5.591529 6.668538 8.347605 9.354184 44 H 7.265837 8.338633 3.663351 4.663055 7.153678 45 H 8.025236 6.770115 7.443768 9.311956 11.181513 46 H 5.509701 4.888534 4.439715 6.042065 9.509334 47 H 9.753357 8.555256 8.815531 10.755852 13.287172 48 H 7.833322 7.177439 6.497946 8.107429 11.936576 41 42 43 44 45 41 H 0.000000 42 H 6.243270 0.000000 43 H 10.485600 7.610920 0.000000 44 H 5.809089 4.167617 9.292927 0.000000 45 H 11.658387 9.165818 2.251855 10.029824 0.000000 46 H 8.500869 8.045509 4.797896 7.494792 4.298280 47 H 13.208998 11.070084 4.702254 11.209927 2.451753 48 H 10.542966 10.183529 6.347981 9.026879 4.959755 46 47 48 46 H 0.000000 47 H 4.957737 0.000000 48 H 2.479337 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740125 0.0623699 0.0595111 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5544550118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000001 -0.000051 0.000004 Rot= 1.000000 -0.000025 -0.000004 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3493 3065. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3383 2817. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 6 cycles NFock= 6 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 -0.000002819 -0.000005593 -0.000008914 2 9 -0.000000760 -0.000001954 -0.000000319 3 9 -0.000002740 0.000001242 -0.000000450 4 8 -0.000000664 0.000000888 -0.000001565 5 7 -0.000005106 0.000000552 0.000009886 6 7 0.000000205 -0.000002234 0.000001890 7 7 0.000003193 0.000004207 0.000002354 8 7 0.000008154 -0.000004505 0.000003938 9 7 -0.000005368 0.000001307 0.000002114 10 6 0.000001998 -0.000003645 0.000004628 11 6 0.000000321 0.000002201 -0.000002037 12 6 0.000000344 -0.000000833 -0.000003826 13 6 -0.000002819 0.000001338 -0.000007811 14 6 -0.000000286 -0.000001318 -0.000004835 15 6 0.000000774 0.000001347 0.000002538 16 6 0.000000392 -0.000002330 0.000004412 17 6 0.000000871 0.000003237 0.000002025 18 6 -0.000003054 -0.000002669 -0.000002506 19 6 -0.000002070 -0.000000058 -0.000002242 20 6 -0.000003823 0.000000997 0.000001467 21 6 -0.000000266 -0.000005289 0.000004006 22 6 0.000004961 -0.000000007 0.000001069 23 6 0.000005557 0.000002071 -0.000000496 24 6 0.000003332 -0.000001008 -0.000000499 25 6 -0.000005862 0.000001423 0.000003436 26 6 0.000001809 -0.000000531 -0.000003755 27 6 -0.000001119 0.000002061 -0.000002766 28 6 -0.000005175 -0.000001511 -0.000001180 29 6 0.000000135 0.000001269 0.000003349 30 6 -0.000000254 0.000001436 -0.000001561 31 6 0.000006404 0.000003591 -0.000004049 32 1 0.000002323 -0.000002814 -0.000001327 33 1 0.000000318 -0.000000709 0.000001639 34 1 -0.000000544 -0.000003174 0.000001397 35 1 -0.000000488 0.000002678 -0.000001646 36 1 -0.000000219 0.000001598 -0.000003146 37 1 -0.000000088 0.000000468 -0.000004768 38 1 0.000000638 0.000003688 0.000002009 39 1 0.000000707 0.000003061 0.000001651 40 1 0.000000922 -0.000001808 -0.000000118 41 1 -0.000000664 0.000003685 0.000000748 42 1 -0.000000910 -0.000001968 0.000004791 43 1 0.000003617 -0.000002560 -0.000002910 44 1 -0.000000388 0.000001565 0.000006046 45 1 -0.000002580 -0.000003993 0.000000532 46 1 0.000000526 0.000002159 -0.000001202 47 1 0.000001197 -0.000001125 -0.000000686 48 1 -0.000000631 0.000003564 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009886 RMS 0.000002982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007312 RMS 0.000001546 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.85D-09 DEPred=-2.44D-09 R= 7.61D-01 Trust test= 7.61D-01 RLast= 3.97D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00009 0.00145 0.00208 0.00361 0.00519 Eigenvalues --- 0.00609 0.00968 0.01334 0.01370 0.01480 Eigenvalues --- 0.01764 0.01796 0.01873 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02158 0.02160 0.02171 Eigenvalues --- 0.02172 0.02185 0.02203 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02269 0.02280 0.02429 Eigenvalues --- 0.02468 0.02507 0.02829 0.03841 0.04224 Eigenvalues --- 0.04788 0.04960 0.05405 0.05479 0.05603 Eigenvalues --- 0.05685 0.05731 0.05822 0.05918 0.06640 Eigenvalues --- 0.06747 0.08072 0.08844 0.09315 0.12530 Eigenvalues --- 0.14714 0.15530 0.15903 0.15995 0.16001 Eigenvalues --- 0.16003 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16076 0.16176 0.16267 0.16679 0.17104 Eigenvalues --- 0.17906 0.18383 0.19756 0.22033 0.22229 Eigenvalues --- 0.22719 0.23086 0.23330 0.23721 0.24078 Eigenvalues --- 0.24220 0.24527 0.24767 0.24931 0.25004 Eigenvalues --- 0.25067 0.25772 0.25877 0.26377 0.26558 Eigenvalues --- 0.27666 0.28296 0.29035 0.29381 0.31687 Eigenvalues --- 0.32022 0.33556 0.33921 0.34226 0.34444 Eigenvalues --- 0.34460 0.34519 0.34759 0.34833 0.35111 Eigenvalues --- 0.35399 0.35410 0.35462 0.35491 0.35511 Eigenvalues --- 0.35598 0.35820 0.35875 0.35947 0.36496 Eigenvalues --- 0.37275 0.41052 0.41511 0.41784 0.42484 Eigenvalues --- 0.42869 0.43221 0.44724 0.45814 0.46343 Eigenvalues --- 0.46651 0.47074 0.47296 0.47525 0.47620 Eigenvalues --- 0.47944 0.48349 0.49082 0.50507 0.52697 Eigenvalues --- 0.52952 0.55156 0.55960 0.56672 0.61346 Eigenvalues --- 0.64435 0.65162 1.27085 Eigenvalue 1 is 8.98D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50683 -0.50597 -0.47304 -0.47218 -0.06505 D104 D86 D4 D111 D63 1 -0.06419 -0.06143 0.04957 0.04940 -0.04876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.46645601D-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: 0.73002 0.26998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030758 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30717 -0.00000 -0.00000 0.00000 -0.00000 3.30717 R2 3.23541 0.00000 0.00000 0.00000 0.00000 3.23541 R3 2.55534 -0.00000 0.00000 -0.00000 -0.00000 2.55534 R4 2.53403 0.00000 -0.00000 0.00001 0.00001 2.53404 R5 2.65666 0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84690 0.00000 0.00000 -0.00000 -0.00000 1.84690 R7 2.55379 0.00001 0.00000 0.00001 0.00001 2.55380 R8 2.73970 0.00000 -0.00000 0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 0.00000 -0.00001 -0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45461 R11 2.60320 -0.00000 -0.00000 0.00000 -0.00000 2.60320 R12 2.50144 -0.00000 0.00000 -0.00000 -0.00000 2.50144 R13 2.50270 -0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55778 -0.00000 -0.00000 -0.00000 -0.00000 2.55778 R15 2.19846 -0.00001 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84569 0.00000 0.00000 -0.00000 0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 0.00000 0.00000 2.06769 R22 2.06543 0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63794 0.00000 0.00000 -0.00000 0.00000 2.63795 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 -0.00000 0.00001 0.00000 2.61789 R30 2.63008 0.00000 0.00000 -0.00000 0.00000 2.63008 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 -0.00000 -0.00000 -0.00000 -0.00000 2.59605 R33 2.77843 -0.00000 0.00000 -0.00001 -0.00001 2.77842 R34 2.62131 -0.00000 0.00000 -0.00001 -0.00000 2.62131 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61972 -0.00000 -0.00000 0.00000 -0.00000 2.61972 R37 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 -0.00000 -0.00000 -0.00000 -0.00001 2.65265 R41 2.65164 0.00000 0.00000 -0.00000 -0.00000 2.65163 R42 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R43 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R44 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R45 2.61891 -0.00000 -0.00000 0.00000 0.00000 2.61892 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65173 0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64949 -0.00000 0.00000 -0.00000 0.00000 2.64949 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69971 0.00000 -0.00000 0.00001 0.00000 2.69972 A1 1.56309 0.00000 0.00000 0.00000 0.00000 1.56310 A2 1.86980 0.00000 -0.00000 0.00002 0.00002 1.86982 A3 2.09788 -0.00000 -0.00000 -0.00002 -0.00002 2.09787 A4 1.91022 0.00000 -0.00000 0.00001 0.00000 1.91022 A5 2.27470 0.00000 0.00000 0.00001 0.00001 2.27471 A6 1.95698 0.00000 -0.00000 0.00000 -0.00000 1.95698 A7 1.79356 -0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79173 0.00001 -0.00000 0.00001 0.00001 1.79174 A9 1.87349 -0.00000 0.00000 0.00000 0.00000 1.87349 A10 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93159 -0.00000 -0.00000 -0.00001 -0.00001 1.93158 A12 1.91904 0.00000 -0.00000 0.00001 0.00000 1.91904 A13 1.90833 0.00000 -0.00000 0.00001 0.00001 1.90834 A14 1.92580 -0.00000 0.00000 -0.00001 -0.00001 1.92579 A15 1.94244 -0.00000 0.00000 -0.00000 -0.00000 1.94243 A16 1.97246 0.00000 0.00000 -0.00000 -0.00000 1.97246 A17 1.85451 0.00000 -0.00000 0.00001 0.00001 1.85452 A18 1.92002 0.00000 -0.00000 0.00001 0.00001 1.92003 A19 1.89898 -0.00000 0.00000 -0.00001 -0.00000 1.89897 A20 1.87164 -0.00000 0.00000 -0.00001 -0.00001 1.87163 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94722 A22 1.89203 -0.00000 0.00000 -0.00001 -0.00001 1.89202 A23 1.87701 -0.00000 0.00000 0.00000 0.00000 1.87702 A24 1.89593 0.00000 -0.00001 0.00001 0.00001 1.89593 A25 1.94521 -0.00000 0.00000 -0.00000 -0.00000 1.94521 A26 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A27 2.14827 -0.00000 0.00000 -0.00000 0.00000 2.14827 A28 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A29 2.02897 0.00000 0.00000 0.00000 0.00000 2.02898 A30 1.92617 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A31 1.93091 0.00000 -0.00000 0.00000 0.00000 1.93091 A32 1.91973 0.00000 -0.00000 0.00001 0.00001 1.91974 A33 1.89940 0.00000 0.00000 -0.00000 -0.00000 1.89940 A34 1.89624 0.00000 0.00000 -0.00000 -0.00000 1.89624 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.98163 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-0.00001 1.92718 A55 2.14408 0.00000 -0.00000 0.00001 0.00001 2.14409 A56 2.21190 -0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00001 1.92312 A58 2.10546 0.00000 0.00001 0.00001 0.00002 2.10548 A59 2.25460 -0.00000 -0.00000 -0.00001 -0.00001 2.25459 A60 2.06904 -0.00000 -0.00000 0.00000 -0.00000 2.06904 A61 2.08500 -0.00000 0.00000 -0.00001 -0.00000 2.08499 A62 2.12914 0.00000 -0.00000 0.00000 0.00000 2.12915 A63 2.12567 -0.00001 -0.00000 -0.00002 -0.00002 2.12565 A64 2.08580 0.00001 -0.00000 0.00002 0.00002 2.08581 A65 2.07172 0.00000 0.00001 0.00000 0.00001 2.07173 A66 2.00206 -0.00000 0.00000 -0.00001 -0.00001 2.00205 A67 2.12292 0.00000 -0.00000 0.00001 0.00001 2.12292 A68 2.15820 0.00000 0.00000 -0.00000 0.00000 2.15820 A69 2.10998 -0.00000 -0.00000 0.00000 -0.00000 2.10998 A70 2.10206 -0.00000 -0.00001 -0.00001 -0.00002 2.10204 A71 2.07114 0.00000 0.00001 0.00001 0.00002 2.07116 A72 2.11077 -0.00000 -0.00000 -0.00000 -0.00001 2.11076 A73 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-3.14092 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00012 0.00000 -0.00001 0.00001 -0.00000 -0.00012 D118 -3.14138 0.00000 0.00000 0.00001 0.00001 -3.14137 D119 3.14011 0.00000 -0.00002 0.00000 -0.00002 3.14008 D120 -0.00115 0.00000 -0.00002 0.00000 -0.00001 -0.00117 D121 0.00048 -0.00000 0.00001 -0.00000 0.00001 0.00049 D122 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14144 D123 3.14145 0.00000 0.00000 0.00000 0.00001 3.14145 D124 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002005 0.000006 NO RMS Displacement 0.000308 0.000004 NO Predicted change in Energy=-1.241774D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751034 -1.717932 2.564821 2 9 0 -3.569027 -1.136011 1.735064 3 9 0 -7.011140 -1.111556 -1.434076 4 8 0 -0.872809 0.284222 -1.260958 5 7 0 -2.126563 2.041283 0.724681 6 7 0 1.549176 -1.019220 0.232339 7 7 0 -1.818660 2.740821 -0.389838 8 7 0 -3.479204 3.763352 0.741138 9 7 0 8.655227 0.942412 -1.668798 10 6 0 -1.560472 -0.212039 -0.139684 11 6 0 -0.887484 -1.564390 0.258362 12 6 0 -1.435282 0.802118 1.022130 13 6 0 -3.037887 -0.458903 -0.475593 14 6 0 -0.806297 -2.518045 -0.936803 15 6 0 0.477577 -1.385526 0.868501 16 6 0 -3.968930 -0.904445 0.464248 17 6 0 -3.519183 -0.247490 -1.770002 18 6 0 2.651304 -0.970739 1.057334 19 6 0 -5.304503 -1.131075 0.174383 20 6 0 -4.851190 -0.461051 -2.112338 21 6 0 -3.117553 2.662666 1.382745 22 6 0 2.403764 -1.319134 2.362935 23 6 0 -5.722929 -0.899800 -1.127762 24 6 0 3.947324 -0.565851 0.493314 25 6 0 -2.660110 3.761266 -0.336403 26 6 0 5.116674 -0.542222 1.269519 27 6 0 4.026776 -0.190705 -0.856457 28 6 0 6.327538 -0.155572 0.719558 29 6 0 5.232698 0.197642 -1.418217 30 6 0 6.393045 0.217839 -0.631494 31 6 0 7.639853 0.617156 -1.203328 32 1 0 -1.528617 -2.011968 1.023763 33 1 0 -0.376849 1.026135 1.177504 34 1 0 -1.856271 0.404503 1.945385 35 1 0 -0.152304 -2.106580 -1.706991 36 1 0 -1.797717 -2.682103 -1.366662 37 1 0 -0.405927 -3.483873 -0.617755 38 1 0 -1.069391 1.239790 -1.319580 39 1 0 -2.815091 0.087269 -2.523304 40 1 0 -5.989641 -1.475416 0.939792 41 1 0 -5.211235 -0.293480 -3.121136 42 1 0 -3.531360 2.288523 2.308842 43 1 0 3.086930 -1.363115 3.199029 44 1 0 -2.673750 4.525874 -1.101118 45 1 0 5.088264 -0.830429 2.315035 46 1 0 3.124779 -0.207907 -1.457545 47 1 0 7.224771 -0.141748 1.329009 48 1 0 5.282241 0.486273 -2.462813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437348 0.000000 3 F 8.752727 4.678909 0.000000 4 O 4.613249 4.273500 6.297402 0.000000 5 N 5.079210 3.632737 6.201590 2.932903 0.000000 6 N 2.562362 5.335525 8.721496 3.129682 4.808340 7 N 5.934123 4.754874 6.549282 2.772790 1.351410 8 N 7.159972 4.999972 6.400848 4.786024 2.189847 9 N 9.352926 12.858403 15.802182 9.559447 11.098795 10 C 3.863305 2.898742 5.674008 1.405848 2.478920 11 C 2.833385 3.091089 6.369346 2.392888 3.841047 12 C 3.675667 2.969426 6.386336 2.407713 1.449784 13 C 5.018485 2.372254 4.139008 2.420040 2.919263 14 C 3.914949 4.084308 6.381659 2.821737 5.029026 15 C 1.750078 4.145864 7.839503 3.024267 4.306419 16 C 5.229936 1.352227 3.591876 3.738346 3.484172 17 C 6.260004 3.616275 3.612924 2.746841 3.660780 18 C 2.538078 6.259325 9.979468 4.400997 5.657821 19 C 6.536676 2.334016 2.345236 4.868591 4.523935 20 C 7.405436 4.111206 2.355542 4.136157 4.661967 21 C 5.962626 3.841602 6.110585 4.205357 1.342098 22 C 1.712107 6.008493 10.153856 5.141914 5.873682 23 C 7.497780 3.590385 1.340954 4.994327 5.001535 24 C 3.979283 7.639539 11.140043 5.199401 6.613832 25 C 7.076342 5.394482 6.624255 4.017348 2.090195 26 C 4.703075 8.718413 12.438547 6.554406 7.709464 27 C 4.976750 8.081201 11.091312 4.939141 6.733895 28 C 6.078105 9.996726 13.545198 7.480700 8.734874 29 C 6.294388 9.444161 12.313644 6.108146 7.883511 30 C 6.767268 10.328426 13.493836 7.293372 8.817475 31 C 8.191910 11.719502 14.754433 8.519365 10.056253 32 H 2.767332 2.331635 6.075342 3.304923 4.108020 33 H 3.275160 3.895607 7.443379 2.596634 2.072938 34 H 3.418548 2.313212 6.347587 3.355935 2.059666 35 H 4.383542 4.946083 6.936007 2.536534 5.197642 36 H 4.783547 3.892126 5.445268 3.108973 5.176121 37 H 3.819148 4.588400 7.065629 3.851004 5.940544 38 H 5.210627 4.606893 6.391113 0.977339 2.437008 39 H 6.470317 4.494278 4.497825 2.324815 3.852485 40 H 6.938029 2.570414 2.609809 5.841369 5.228462 41 H 8.361090 5.195131 2.599054 4.755622 5.454963 42 H 5.869932 3.472474 6.138309 4.881453 2.131701 43 H 2.446329 6.818837 11.113054 6.187466 6.700211 44 H 8.009580 6.395498 7.120704 4.610916 3.131477 45 H 4.434142 8.682075 12.670061 7.040210 7.926517 46 H 4.908591 7.474033 10.176148 4.032561 6.115354 47 H 6.776492 10.847097 14.533972 8.512355 9.621761 48 H 7.118107 9.929699 12.439396 6.274546 8.213924 6 7 8 9 10 6 N 0.000000 7 N 5.085994 0.000000 8 N 6.958195 2.254347 0.000000 9 N 7.613034 10.703847 12.688968 0.000000 10 C 3.234170 2.974663 4.501234 10.393818 0.000000 11 C 2.497038 4.452201 5.944318 10.052927 1.562116 12 C 3.584415 2.428827 3.609083 10.444097 1.547255 13 C 4.675069 3.425216 4.416179 11.837075 1.535100 14 C 3.026817 5.383282 7.029642 10.101041 2.553790 15 C 1.298926 4.887009 6.494865 8.873058 2.558740 16 C 5.524170 4.317533 4.701578 12.935615 2.577758 17 C 5.503926 3.704947 4.732259 12.232840 2.548675 18 C 1.377553 5.987534 7.752078 6.865787 4.443819 19 C 6.854837 5.240327 5.254365 14.232735 3.867950 20 C 6.839134 4.734472 5.279228 13.586381 3.844762 21 C 6.054591 2.198927 1.324371 12.282896 3.606413 22 C 2.315104 6.472238 7.941738 7.774976 4.817046 23 C 7.399165 5.389060 5.502006 14.505787 4.333055 24 C 2.454539 6.705267 8.599809 5.395734 5.555329 25 C 6.394889 1.323707 1.353519 11.737038 4.127354 26 C 3.745706 7.850522 9.628410 4.833136 6.832214 27 C 2.830267 6.555967 8.632879 4.833882 5.633077 28 C 4.880165 8.716674 10.560806 3.511118 7.934872 29 C 4.215853 7.566173 9.657864 3.511578 6.924568 30 C 5.073419 8.593948 10.579039 2.592002 7.980294 31 C 6.468014 9.728062 11.718059 1.163374 9.298649 32 H 3.329371 4.967031 6.102375 10.940244 2.143448 33 H 2.964184 2.734141 4.160213 9.470314 2.160792 34 H 4.069224 3.303493 3.919947 11.128489 2.194342 35 H 2.799712 5.292346 7.177583 9.320431 2.833491 36 H 4.064933 5.510239 6.986710 11.067631 2.768209 37 H 3.258774 6.387064 7.988360 10.139093 3.502346 38 H 3.790577 1.918051 4.052422 9.735429 1.934198 39 H 5.278703 3.547660 4.960969 11.533848 2.710220 40 H 7.585669 6.077965 5.812611 15.070594 4.730638 41 H 7.581270 5.308158 5.863018 13.996982 4.714208 42 H 6.408188 3.228125 2.153029 12.889785 4.016527 43 H 3.359197 7.333967 8.685390 7.747072 5.836979 44 H 7.096427 2.103215 2.150373 11.895764 4.961004 45 H 4.110767 8.232603 9.847917 5.633570 7.114333 46 H 2.448767 5.854280 8.013594 5.652762 4.867068 47 H 5.846795 9.646102 11.409227 3.494060 8.907440 48 H 4.844185 7.733240 9.887743 3.495077 7.259978 11 12 13 14 15 11 C 0.000000 12 C 2.546327 0.000000 13 C 2.526860 2.530156 0.000000 14 C 1.531166 3.905960 3.071282 0.000000 15 C 1.505872 2.910054 3.876042 2.487982 0.000000 16 C 3.158042 3.105312 1.395941 3.816923 4.490688 17 C 3.574119 3.638725 1.397082 3.634473 4.922490 18 C 3.676111 4.454710 5.914282 4.280857 2.220990 19 C 4.439017 4.407583 2.451904 4.836557 5.829150 20 C 4.748530 4.805093 2.442746 4.687672 6.175420 21 C 4.909729 2.534110 3.633725 6.128782 5.438498 22 C 3.914293 4.586474 6.197483 4.757115 2.438840 23 C 5.073909 5.089447 2.798065 5.179619 6.532018 24 C 4.942433 5.578838 7.052899 5.334154 3.584938 25 C 5.644338 3.478846 4.239330 6.574713 6.147059 26 C 6.173911 6.693025 8.339617 6.622184 4.732146 27 C 5.223005 5.860790 7.080003 5.364845 4.123092 28 C 7.365732 7.827522 9.446247 7.695220 5.979718 29 C 6.585765 7.126194 8.349980 6.638989 5.508782 30 C 7.548131 8.022378 9.456466 7.707710 6.309796 31 C 8.922508 9.345852 10.756468 9.013210 7.720195 32 H 1.094174 2.815633 2.634003 2.149810 2.107451 33 H 2.795780 1.092980 3.466870 4.149209 2.577137 34 H 2.767875 1.089830 2.828925 4.236831 3.132208 35 H 2.167272 4.189828 3.543693 1.090962 2.747695 36 H 2.172214 4.239987 2.697155 1.092982 3.442968 37 H 2.164231 4.703033 4.012214 1.093120 2.718933 38 H 3.222796 2.410195 2.733651 3.786431 3.751412 39 H 3.765808 3.871044 2.130977 3.652382 4.951275 40 H 5.148230 5.092753 3.427750 5.610325 6.468235 41 H 5.633031 5.711813 3.427785 5.396617 7.033658 42 H 5.102890 2.873773 3.942708 6.408063 5.625370 43 H 4.948131 5.466033 7.199571 5.796222 3.498655 44 H 6.490781 4.461877 5.037051 7.289113 6.982471 45 H 6.362245 6.847880 8.599997 6.940341 4.864055 46 H 4.569752 5.288015 6.245452 4.589256 3.715502 47 H 8.305352 8.716741 10.424937 8.676332 6.876313 48 H 7.048086 7.574279 8.606214 6.958802 6.138899 16 17 18 19 20 16 C 0.000000 17 C 2.371863 0.000000 18 C 6.647078 6.825821 0.000000 19 C 1.385330 2.783653 8.006259 0.000000 20 C 2.759307 1.391778 8.160516 2.425596 0.000000 21 C 3.780577 4.309306 6.825484 4.542617 4.997870 22 C 6.662448 7.301431 1.373772 8.015143 8.567306 23 C 2.368761 2.386310 8.654909 1.387137 1.386297 24 C 7.923545 7.808500 1.470279 9.274562 9.176832 25 C 4.911509 4.343194 7.248826 5.584687 5.077671 26 C 9.128410 9.159890 2.511315 10.495095 10.526247 27 C 8.135416 7.601269 2.482533 9.435025 8.970430 28 C 10.326822 10.156982 3.780647 11.685599 11.535897 29 C 9.456650 8.770252 3.762587 10.739389 10.129190 30 C 10.480014 9.988243 4.273813 11.802611 11.361629 31 C 11.826239 11.206820 5.702422 13.134335 12.570401 32 H 2.737662 3.857572 4.307786 3.969224 4.824931 33 H 4.139918 4.492680 3.629278 5.471890 5.749305 34 H 2.893171 4.122435 4.795639 4.169503 5.117014 35 H 4.552586 3.846565 4.097785 5.571026 4.995158 36 H 3.350592 3.008899 5.347739 4.132561 3.848741 37 H 4.529809 4.636186 4.297491 5.491738 5.579570 38 H 4.023322 2.901097 4.937583 5.078297 4.221769 39 H 3.352657 1.084100 6.619805 3.867693 2.148313 40 H 2.153003 3.867033 8.656469 1.083437 3.411818 41 H 3.843381 2.165806 8.929603 3.401574 1.084153 42 H 3.713360 4.802965 7.100309 4.403817 5.371121 43 H 7.581198 8.341260 2.220493 8.922919 9.593648 44 H 5.797950 4.893584 7.951595 6.367797 5.534729 45 H 9.244655 9.545443 2.745956 10.615196 10.887186 46 H 7.382355 6.651423 2.670338 8.635290 8.006805 47 H 11.252931 11.182468 4.655924 12.621198 12.560798 48 H 9.802344 8.859089 4.629919 11.029495 10.183648 21 22 23 24 25 21 C 0.000000 22 C 6.877532 0.000000 23 C 5.077577 8.854600 0.000000 24 C 7.818368 2.538798 9.810871 0.000000 25 C 2.090848 7.664183 5.633174 7.941697 0.000000 26 C 8.836663 3.026390 11.107287 1.403721 9.032019 27 C 8.012314 3.777830 9.779221 1.403185 7.784791 28 C 9.878868 4.410280 12.213936 2.425889 9.860755 29 C 9.145951 4.959898 11.014286 2.426738 8.727322 30 C 10.024260 5.219507 12.177529 2.803732 9.726385 31 C 11.251384 6.624506 13.448821 4.232360 10.803990 32 H 4.950332 4.211534 4.843370 5.688458 6.038258 33 H 3.198720 3.825878 6.132214 4.658434 3.871193 34 H 2.647016 4.614452 5.108471 6.060677 4.137701 35 H 6.409748 4.870098 5.729196 4.901238 6.526807 36 H 6.153679 5.781005 4.317519 6.398713 6.581958 37 H 7.009626 4.633030 5.933637 5.357249 7.592927 38 H 3.677241 5.672020 5.125432 5.631549 3.139246 39 H 4.688429 7.286271 3.373035 7.433491 4.278412 40 H 5.056563 8.514635 2.162695 9.988490 6.335400 41 H 5.779900 9.440085 2.145459 9.849753 5.541114 42 H 1.081146 6.945776 5.174806 8.208185 3.150456 43 H 7.615865 1.080603 9.825955 2.949034 8.472722 44 H 3.136571 8.482036 6.223836 8.503322 1.081481 45 H 8.966956 2.729041 11.346345 2.165736 9.388880 46 H 7.434658 4.043607 8.880845 2.147220 7.104663 47 H 10.715936 5.069255 13.200503 3.408799 10.757229 48 H 9.491129 5.901947 11.172167 3.409935 8.850318 26 27 28 29 30 26 C 0.000000 27 C 2.414791 0.000000 28 C 1.384972 2.789008 0.000000 29 C 2.790122 1.385870 2.427657 0.000000 30 C 2.412605 2.411793 1.403234 1.402051 0.000000 31 C 3.718273 3.718505 2.452910 2.452868 1.428628 32 H 6.810319 6.141222 8.078238 7.520706 8.394322 33 H 5.713756 5.000961 6.823120 6.236280 7.053884 34 H 7.069304 6.543304 8.294039 7.849210 8.644441 35 H 6.250517 4.675328 7.189084 5.864391 7.028599 36 H 7.703074 6.355477 8.761019 7.597521 8.720018 37 H 6.535613 5.527277 7.629256 6.781474 7.741374 38 H 6.938761 5.313352 7.798697 6.388437 7.563451 39 H 8.814457 7.047467 9.703751 8.124057 9.401370 40 H 11.150328 10.256978 12.389649 11.588798 12.596308 41 H 11.225214 9.512107 12.161959 10.593246 11.879355 42 H 9.158701 8.561022 10.280919 9.750460 10.555904 43 H 2.918345 4.324907 4.255289 5.325340 5.301199 44 H 9.591466 8.197745 10.307958 9.019205 10.049203 45 H 1.084884 3.405049 2.129972 3.874914 3.388709 46 H 3.393566 1.084067 3.873007 2.146937 3.397820 47 H 2.146623 3.873735 1.084734 3.410394 2.159778 48 H 3.874986 2.148226 3.410586 1.084871 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794542 0.000000 33 H 8.372761 3.252733 0.000000 34 H 10.006797 2.606928 1.778976 0.000000 35 H 8.269832 3.059445 4.264344 4.748567 0.000000 36 H 9.998976 2.497125 4.716215 4.527717 1.776073 37 H 9.049636 2.474171 4.854274 4.877771 1.774175 38 H 8.732245 4.034362 2.600133 3.460764 3.491321 39 H 10.551254 4.317811 4.530173 4.581392 3.545387 40 H 13.954745 4.493960 6.149610 4.650813 6.440367 41 H 13.025271 5.804745 6.602346 6.116584 5.556970 42 H 11.828981 4.914939 3.581129 2.547068 6.845572 43 H 6.635610 5.143546 4.668280 5.397345 5.925741 44 H 11.029910 6.969205 4.766135 5.189909 7.121391 45 H 4.580937 6.844452 5.882879 7.063162 6.728209 46 H 4.596873 5.573654 4.552773 6.063484 3.795584 47 H 2.675996 8.956154 7.692303 9.118313 8.215783 48 H 2.676148 8.048926 6.750456 8.390307 6.068643 36 37 38 39 40 36 H 0.000000 37 H 1.772224 0.000000 38 H 3.989226 4.821383 0.000000 39 H 3.168957 4.710440 2.413446 0.000000 40 H 4.934375 6.134958 6.056894 4.951039 0.000000 41 H 4.520598 6.287806 4.769842 2.498776 4.300468 42 H 6.420434 7.187062 4.508501 5.358003 4.699434 43 H 6.815060 5.591557 6.668429 8.347608 9.354192 44 H 7.265871 8.338627 3.663338 4.663025 7.153735 45 H 8.024981 6.769649 7.443987 9.312073 11.181560 46 H 5.510070 4.889078 4.439135 6.041939 9.509283 47 H 9.753222 8.554954 8.815713 10.756002 13.287244 48 H 7.833643 7.177852 6.497537 8.107382 11.936552 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485616 7.611087 0.000000 44 H 5.809085 4.167621 9.292840 0.000000 45 H 11.658471 9.166559 2.251785 10.030401 0.000000 46 H 8.500823 8.045000 4.797877 7.493908 4.298274 47 H 13.209127 11.070711 4.702174 11.210394 2.451773 48 H 10.542980 10.183141 6.347920 9.026094 4.959755 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479333 4.306478 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740212 0.0623700 0.0595103 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5572351849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000003 0.000013 0.000001 Rot= 1.000000 0.000010 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3511 809. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3308 2882. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 5 cycles NFock= 5 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 -0.000002485 -0.000003918 -0.000006380 2 9 0.000000015 -0.000002551 -0.000000936 3 9 -0.000000587 0.000001301 0.000000174 4 8 0.000001633 0.000000349 -0.000000550 5 7 -0.000002462 -0.000002454 0.000005201 6 7 0.000001761 -0.000000389 0.000000481 7 7 0.000001736 0.000001207 0.000002358 8 7 0.000004059 -0.000003234 0.000004202 9 7 -0.000002880 0.000002037 0.000000400 10 6 0.000000762 -0.000000727 0.000003130 11 6 -0.000000114 0.000000333 -0.000002127 12 6 0.000001089 -0.000000003 -0.000000578 13 6 -0.000001801 0.000001264 -0.000005849 14 6 -0.000000028 -0.000000561 -0.000004846 15 6 0.000000994 -0.000000606 0.000002402 16 6 -0.000001450 -0.000002175 0.000003479 17 6 0.000000463 0.000002273 0.000001428 18 6 -0.000003463 -0.000002222 -0.000003297 19 6 0.000001114 -0.000000188 0.000000037 20 6 -0.000002808 0.000001369 0.000001531 21 6 0.000000486 -0.000001114 0.000003884 22 6 0.000002947 -0.000001882 0.000000392 23 6 0.000001748 0.000002129 -0.000002422 24 6 0.000002206 -0.000000619 -0.000001103 25 6 -0.000004279 0.000001449 0.000006991 26 6 0.000002527 -0.000000227 -0.000002481 27 6 -0.000000790 0.000001852 -0.000003360 28 6 -0.000003275 -0.000001812 0.000000434 29 6 -0.000000081 0.000001345 0.000002398 30 6 -0.000000074 0.000001838 -0.000003104 31 6 0.000002637 0.000002484 -0.000000720 32 1 0.000001292 -0.000001923 -0.000001644 33 1 0.000000271 -0.000001303 0.000001821 34 1 -0.000000344 -0.000003050 0.000000842 35 1 -0.000000326 0.000002594 -0.000001938 36 1 -0.000000084 0.000001939 -0.000002851 37 1 -0.000000281 0.000000865 -0.000004307 38 1 -0.000001136 0.000002860 0.000002020 39 1 0.000000548 0.000003093 0.000001440 40 1 0.000000243 -0.000001751 -0.000000564 41 1 -0.000000767 0.000003676 0.000000610 42 1 -0.000000543 -0.000002474 0.000003935 43 1 0.000001476 -0.000003467 -0.000002828 44 1 -0.000000264 0.000001124 0.000006154 45 1 -0.000000039 -0.000003066 -0.000001216 46 1 0.000000015 0.000001951 -0.000000512 47 1 0.000000889 -0.000001198 -0.000001107 48 1 -0.000000550 0.000003581 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006991 RMS 0.000002295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003199 RMS 0.000000747 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.13D-09 DEPred=-1.24D-09 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.24D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00008 0.00236 0.00294 0.00358 0.00514 Eigenvalues --- 0.00578 0.00968 0.01301 0.01370 0.01479 Eigenvalues --- 0.01780 0.01792 0.01877 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02153 0.02163 0.02171 Eigenvalues --- 0.02173 0.02185 0.02203 0.02207 0.02228 Eigenvalues --- 0.02235 0.02260 0.02267 0.02281 0.02429 Eigenvalues --- 0.02465 0.02506 0.02844 0.03820 0.04459 Eigenvalues --- 0.04801 0.04919 0.05391 0.05499 0.05599 Eigenvalues --- 0.05686 0.05729 0.05812 0.05921 0.06738 Eigenvalues --- 0.06797 0.07983 0.08917 0.09318 0.12384 Eigenvalues --- 0.14641 0.15458 0.15776 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16010 Eigenvalues --- 0.16081 0.16157 0.16329 0.16573 0.17008 Eigenvalues --- 0.17863 0.18382 0.19281 0.22042 0.22049 Eigenvalues --- 0.22537 0.22760 0.23302 0.23530 0.24058 Eigenvalues --- 0.24261 0.24521 0.24846 0.24956 0.25010 Eigenvalues --- 0.25056 0.25680 0.25884 0.26390 0.26652 Eigenvalues --- 0.27702 0.28305 0.29306 0.30042 0.31342 Eigenvalues --- 0.31929 0.32965 0.33737 0.34094 0.34452 Eigenvalues --- 0.34461 0.34514 0.34688 0.34819 0.35116 Eigenvalues --- 0.35399 0.35411 0.35425 0.35491 0.35498 Eigenvalues --- 0.35588 0.35746 0.35860 0.36164 0.36331 Eigenvalues --- 0.36647 0.40940 0.41414 0.41816 0.42521 Eigenvalues --- 0.42594 0.42945 0.44630 0.45674 0.46391 Eigenvalues --- 0.46669 0.46968 0.47410 0.47501 0.47716 Eigenvalues --- 0.47795 0.48275 0.49398 0.50832 0.52306 Eigenvalues --- 0.52841 0.54444 0.55145 0.56503 0.61107 Eigenvalues --- 0.64360 0.65440 1.25930 Eigenvalue 1 is 8.41D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50652 -0.50540 -0.47003 -0.46891 -0.06556 D104 D63 D67 D86 D65 1 -0.06444 -0.06195 -0.06176 -0.06070 -0.05988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.29838955D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.61492 1.61492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071093 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30717 -0.00000 0.00000 -0.00002 -0.00001 3.30716 R2 3.23541 0.00000 -0.00001 0.00001 0.00000 3.23542 R3 2.55534 -0.00000 0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 0.00000 -0.00001 0.00002 0.00001 2.53404 R5 2.65667 0.00000 -0.00001 0.00001 0.00001 2.65667 R6 1.84690 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 -0.00001 0.00002 0.00001 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00001 2.73970 R9 2.53620 -0.00000 0.00001 -0.00001 -0.00001 2.53619 R10 2.45461 -0.00000 0.00000 -0.00000 -0.00000 2.45461 R11 2.60320 -0.00000 0.00000 -0.00000 -0.00000 2.60320 R12 2.50144 0.00000 0.00000 0.00000 0.00000 2.50144 R13 2.50270 -0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55778 -0.00000 0.00000 -0.00001 -0.00001 2.55777 R15 2.19846 -0.00000 0.00000 -0.00001 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90092 0.00000 -0.00001 0.00001 0.00000 2.90092 R19 2.89348 0.00000 -0.00001 0.00001 0.00000 2.89349 R20 2.84569 0.00000 -0.00000 0.00000 0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 0.00000 0.00000 2.06769 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 -0.00000 0.00001 0.00000 2.05948 R24 2.63795 0.00000 -0.00000 0.00001 0.00000 2.63795 R25 2.64010 -0.00000 0.00000 -0.00001 -0.00001 2.64010 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 0.00000 0.00000 2.06570 R29 2.61789 -0.00000 -0.00001 0.00001 0.00000 2.61790 R30 2.63008 0.00000 -0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59605 0.00000 0.00000 -0.00000 0.00000 2.59606 R33 2.77842 0.00000 0.00001 -0.00001 0.00000 2.77843 R34 2.62131 0.00000 0.00001 -0.00001 -0.00000 2.62131 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61972 -0.00000 0.00000 -0.00001 -0.00000 2.61972 R37 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04204 -0.00000 -0.00000 0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 0.00001 -0.00001 0.00000 2.65265 R41 2.65163 0.00000 0.00000 -0.00001 -0.00000 2.65163 R42 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R43 2.61722 -0.00000 0.00000 -0.00001 -0.00000 2.61721 R44 2.05013 0.00000 -0.00001 0.00001 0.00000 2.05014 R45 2.61892 -0.00000 -0.00000 0.00000 0.00000 2.61892 R46 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64949 -0.00000 -0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.004728 0.000006 NO RMS Displacement 0.000711 0.000004 NO Predicted change in Energy=-6.650354D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751004 -1.717937 2.564626 2 9 0 -3.568972 -1.136312 1.734945 3 9 0 -7.011177 -1.111469 -1.434093 4 8 0 -0.872875 0.284470 -1.260925 5 7 0 -2.126691 2.041222 0.724956 6 7 0 1.549221 -1.019185 0.232190 7 7 0 -1.818871 2.740898 -0.389503 8 7 0 -3.479334 3.763280 0.741711 9 7 0 8.655483 0.941910 -1.668786 10 6 0 -1.560505 -0.211969 -0.139707 11 6 0 -0.887449 -1.564344 0.258139 12 6 0 -1.435351 0.802046 1.022232 13 6 0 -3.037917 -0.458845 -0.475626 14 6 0 -0.806232 -2.517819 -0.937168 15 6 0 0.477602 -1.385505 0.868310 16 6 0 -3.968917 -0.904565 0.464177 17 6 0 -3.519255 -0.247241 -1.769985 18 6 0 2.651317 -0.970686 1.057225 19 6 0 -5.304492 -1.131191 0.174312 20 6 0 -4.851267 -0.460793 -2.112316 21 6 0 -3.117633 2.662522 1.383165 22 6 0 2.403735 -1.319107 2.362812 23 6 0 -5.722959 -0.899723 -1.127783 24 6 0 3.947371 -0.565846 0.493247 25 6 0 -2.660327 3.761329 -0.335893 26 6 0 5.116442 -0.540970 1.269836 27 6 0 4.027154 -0.192020 -0.856869 28 6 0 6.327357 -0.154458 0.719897 29 6 0 5.233133 0.196188 -1.418607 30 6 0 6.393205 0.217589 -0.631514 31 6 0 7.640067 0.616768 -1.203328 32 1 0 -1.528549 -2.012074 1.023481 33 1 0 -0.376928 1.026095 1.177634 34 1 0 -1.856319 0.404291 1.945439 35 1 0 -0.152265 -2.106212 -1.707300 36 1 0 -1.797651 -2.681849 -1.367043 37 1 0 -0.405822 -3.483680 -0.618272 38 1 0 -1.069514 1.240035 -1.319428 39 1 0 -2.815193 0.087658 -2.523253 40 1 0 -5.989594 -1.475676 0.939689 41 1 0 -5.211347 -0.293073 -3.121077 42 1 0 -3.531376 2.288274 2.309250 43 1 0 3.086888 -1.363192 3.198910 44 1 0 -2.674031 4.526026 -1.100517 45 1 0 5.087761 -0.828011 2.315667 46 1 0 3.125376 -0.210147 -1.458256 47 1 0 7.224366 -0.139656 1.329656 48 1 0 5.282928 0.483771 -2.463481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437211 0.000000 3 F 8.752657 4.678910 0.000000 4 O 4.613183 4.273499 6.297411 0.000000 5 N 5.079055 3.632764 6.201545 2.932909 0.000000 6 N 2.562356 5.335531 8.721550 3.129769 4.808456 7 N 5.933999 4.754880 6.549194 2.772782 1.351413 8 N 7.159785 5.000055 6.400876 4.786053 2.189842 9 N 9.352933 12.858526 15.802395 9.559717 11.099269 10 C 3.863215 2.898735 5.674007 1.405851 2.478927 11 C 2.833372 3.091073 6.369364 2.392881 3.841061 12 C 3.675519 2.969432 6.386307 2.407711 1.449788 13 C 5.018403 2.372257 4.139007 2.420045 2.919257 14 C 3.915017 4.084297 6.381700 2.821716 5.029028 15 C 1.750071 4.145830 7.839513 3.024275 4.306431 16 C 5.229829 1.352226 3.591877 3.738350 3.484173 17 C 6.259945 3.616276 3.612926 2.746851 3.660741 18 C 2.538077 6.259291 9.979493 4.401041 5.657858 19 C 6.536582 2.334017 2.345235 4.868597 4.523918 20 C 7.405379 4.111207 2.355542 4.136168 4.661920 21 C 5.962434 3.841691 6.110617 4.205387 1.342094 22 C 1.712108 6.008398 10.153825 5.141896 5.873597 23 C 7.497703 3.590383 1.340958 4.994333 5.001494 24 C 3.979283 7.639546 11.140114 5.199513 6.613980 25 C 7.076195 5.394523 6.624206 4.017364 2.090199 26 C 4.703061 8.718209 12.438483 6.554237 7.708930 27 C 4.976768 8.081480 11.091589 4.939695 6.734936 28 C 6.078093 9.996584 13.545185 7.480619 8.734528 29 C 6.294402 9.444442 12.313949 6.108681 7.884543 30 C 6.767275 10.328511 13.493998 7.293596 8.817839 31 C 8.191919 11.719612 14.754627 8.519620 10.056686 32 H 2.767310 2.331623 6.075358 3.304925 4.108054 33 H 3.275010 3.895605 7.443357 2.596640 2.072938 34 H 3.418388 2.313211 6.347545 3.355933 2.059666 35 H 4.383606 4.946074 6.936053 2.536511 5.197638 36 H 4.783596 3.892120 5.445314 3.108942 5.176112 37 H 3.819284 4.588386 7.065668 3.850986 5.940555 38 H 5.210543 4.606897 6.391094 0.977341 2.437012 39 H 6.470275 4.494278 4.497828 2.324825 3.852442 40 H 6.937922 2.570411 2.609813 5.841372 5.228450 41 H 8.361045 5.195132 2.599053 4.755634 5.454906 42 H 5.869730 3.472611 6.138395 4.881497 2.131704 43 H 2.446327 6.818734 11.113011 6.187458 6.700142 44 H 8.009446 6.395533 7.120637 4.610932 3.131483 45 H 4.434119 8.681665 12.669860 7.039801 7.925351 46 H 4.908631 7.474530 10.176575 4.033559 6.117131 47 H 6.776469 10.846829 14.533871 8.512126 9.621027 48 H 7.118126 9.930135 12.439833 6.275330 8.215488 6 7 8 9 10 6 N 0.000000 7 N 5.086135 0.000000 8 N 6.958301 2.254340 0.000000 9 N 7.613052 10.704439 12.689540 0.000000 10 C 3.234239 2.974655 4.501268 10.394034 0.000000 11 C 2.497045 4.452201 5.944349 10.052955 1.562115 12 C 3.584511 2.428833 3.609082 10.444428 1.547254 13 C 4.675128 3.425178 4.416231 11.837287 1.535101 14 C 3.026791 5.383259 7.029674 10.100943 2.553784 15 C 1.298925 4.887032 6.494872 8.873075 2.558742 16 C 5.524202 4.317507 4.701648 12.935783 2.577754 17 C 5.504004 3.704863 4.732281 12.233094 2.548677 18 C 1.377552 5.987608 7.752088 6.865797 4.443843 19 C 6.854873 5.240278 5.254426 14.232908 3.867947 20 C 6.839207 4.734378 5.279248 13.586633 3.844764 21 C 6.054687 2.198926 1.324372 12.283369 3.606451 22 C 2.315103 6.472192 7.941607 7.774982 4.817007 23 C 7.399217 5.388978 5.502042 14.505995 4.333050 24 C 2.454545 6.705472 8.599943 5.395742 5.555409 25 C 6.395023 1.323707 1.353516 11.737686 4.127371 26 C 3.745726 7.850008 9.627713 4.833140 6.832033 27 C 2.830266 6.557168 8.634074 4.833884 5.633530 28 C 4.880184 8.716358 10.560320 3.511125 7.934772 29 C 4.215859 7.567388 9.659099 3.511577 6.925005 30 C 5.073438 8.594408 10.579447 2.592002 7.980470 31 C 6.468034 9.728605 11.718567 1.163373 9.298851 32 H 3.329360 4.967047 6.102432 10.940239 2.143456 33 H 2.964302 2.734167 4.160185 9.470673 2.160797 34 H 4.069301 3.303496 3.919942 11.128775 2.194337 35 H 2.799697 5.292319 7.177603 9.320352 2.833486 36 H 4.064917 5.510192 6.986744 11.067552 2.768194 37 H 3.258714 6.387051 7.988396 10.138870 3.502343 38 H 3.790695 1.918042 4.052442 9.735836 1.934200 39 H 5.278796 3.547567 4.960975 11.534135 2.710224 40 H 7.585688 6.077925 5.812681 15.070738 4.730631 41 H 7.581353 5.308047 5.863019 13.997260 4.714211 42 H 6.408271 3.228128 2.153028 12.890190 4.016583 43 H 3.359195 7.333944 8.685265 7.747077 5.836946 44 H 7.096572 2.103218 2.150372 11.896500 4.961018 45 H 4.110801 8.231441 9.846442 5.633572 7.113916 46 H 2.448757 5.856319 8.015620 5.652755 4.867859 47 H 5.846817 9.645373 11.408233 3.494071 8.907200 48 H 4.844180 7.735086 9.889675 3.495077 7.260617 11 12 13 14 15 11 C 0.000000 12 C 2.546338 0.000000 13 C 2.526866 2.530147 0.000000 14 C 1.531166 3.905962 3.071288 0.000000 15 C 1.505873 2.910061 3.876046 2.487994 0.000000 16 C 3.158039 3.105303 1.395943 3.816927 4.490675 17 C 3.574137 3.638700 1.397079 3.634502 4.922511 18 C 3.676116 4.454734 5.914304 4.280873 2.220991 19 C 4.439022 4.407565 2.451904 4.836576 5.829144 20 C 4.748551 4.805064 2.442744 4.687711 6.175440 21 C 4.909766 2.534111 3.633784 6.128821 5.438502 22 C 3.914292 4.586395 6.197447 4.757171 2.438839 23 C 5.073920 5.089418 2.798059 5.179650 6.532023 24 C 4.942445 5.578947 7.052972 5.334139 3.584943 25 C 5.644356 3.478854 4.239335 6.574716 6.147080 26 C 6.173940 6.692607 8.339481 6.622452 4.732156 27 C 5.223011 5.861583 7.080380 5.364459 4.123102 28 C 7.365760 7.827256 9.446179 7.695417 5.979728 29 C 6.585778 7.126951 8.350362 6.638641 5.508794 30 C 7.548158 8.022640 9.456634 7.707644 6.309813 31 C 8.922538 9.346158 10.756665 9.013127 7.720214 32 H 1.094175 2.815663 2.634015 2.149806 2.107441 33 H 2.795796 1.092980 3.466868 4.149218 2.577152 34 H 2.767890 1.089832 2.828910 4.236842 3.132214 35 H 2.167272 4.189823 3.543703 1.090961 2.747711 36 H 2.172212 4.239979 2.697153 1.092982 3.442977 37 H 2.164235 4.703045 4.012219 1.093120 2.718952 38 H 3.222795 2.410196 2.733643 3.786411 3.751429 39 H 3.765827 3.871019 2.130974 3.652410 4.951304 40 H 5.148228 5.092736 3.427748 5.610338 6.468218 41 H 5.633056 5.711781 3.427782 5.396664 7.033686 42 H 5.102948 2.873780 3.942803 6.408133 5.625377 43 H 4.948126 5.465970 7.199534 5.796265 3.498653 44 H 6.490796 4.461886 5.037047 7.289109 6.982497 45 H 6.362290 6.846973 8.599665 6.940860 4.864073 46 H 4.569751 5.289384 6.246086 4.588510 3.715519 47 H 8.305385 8.716192 10.424748 8.676673 6.876322 48 H 7.048088 7.575405 8.606774 6.958236 6.138907 16 17 18 19 20 16 C 0.000000 17 C 2.371867 0.000000 18 C 6.647073 6.825866 0.000000 19 C 1.385331 2.783654 8.006260 0.000000 20 C 2.759310 1.391779 8.160560 2.425596 0.000000 21 C 3.780652 4.309336 6.825483 4.542680 4.997897 22 C 6.662384 7.301419 1.373773 8.015086 8.567294 23 C 2.368760 2.386308 8.654929 1.387135 1.386294 24 C 7.923585 7.808601 1.470280 9.274606 9.176929 25 C 4.911525 4.343157 7.248882 5.584682 5.077619 26 C 9.128255 9.159807 2.511314 10.494970 10.526186 27 C 8.135727 7.601653 2.482540 9.435306 8.970772 28 C 10.326729 10.156963 3.780647 11.685529 11.535897 29 C 9.456969 8.770655 3.762594 10.739687 10.129559 30 C 10.480141 9.988446 4.273823 11.802740 11.361827 31 C 11.826393 11.207056 5.702433 13.134492 12.570634 32 H 2.737663 3.857590 4.307772 3.969231 4.824951 33 H 4.139910 4.492668 3.629311 5.471876 5.749288 34 H 2.893149 4.122405 4.795651 4.169472 5.116977 35 H 4.552593 3.846599 4.097815 5.571048 4.995204 36 H 3.350598 3.008920 5.347754 4.132584 3.848778 37 H 4.529810 4.636211 4.297503 5.491754 5.579605 38 H 4.023319 2.901073 4.937646 5.078288 4.221746 39 H 3.352660 1.084100 6.619868 3.867695 2.148316 40 H 2.153001 3.867035 8.656452 1.083437 3.411819 41 H 3.843384 2.165808 8.929661 3.401574 1.084152 42 H 3.713483 4.803035 7.100287 4.403935 5.371194 43 H 7.581128 8.341247 2.220495 8.922852 9.593631 44 H 5.797958 4.893534 7.951668 6.367780 5.534660 45 H 9.244311 9.545186 2.745959 10.614906 10.886972 46 H 7.382883 6.652043 2.670355 8.635756 8.007337 47 H 11.252721 11.182340 4.655921 12.621024 12.560701 48 H 9.802821 8.859670 4.629923 11.029937 10.184175 21 22 23 24 25 21 C 0.000000 22 C 6.877396 0.000000 23 C 5.077616 8.854564 0.000000 24 C 7.818478 2.538797 9.810938 0.000000 25 C 2.090853 7.664108 5.633136 7.941888 0.000000 26 C 8.836017 3.026363 11.107200 1.403722 9.031405 27 C 8.013373 3.777852 9.779517 1.403184 7.786063 28 C 9.878418 4.410260 12.213905 2.425890 9.860352 29 C 9.147022 4.959914 11.014606 2.426739 8.728643 30 C 10.024603 5.219511 12.177689 2.803740 9.726866 31 C 11.251807 6.624512 13.449013 4.232369 10.804574 32 H 4.950395 4.211516 4.843381 5.688447 6.038294 33 H 3.198687 3.825794 6.132192 4.658565 3.871198 34 H 2.647011 4.614364 5.108430 6.060763 4.137705 35 H 6.409774 4.870163 5.729231 4.901240 6.526803 36 H 6.153723 5.781050 4.317553 6.398706 6.581947 37 H 7.009670 4.633125 5.933665 5.357194 7.592936 38 H 3.677263 5.671997 5.125412 5.631708 3.139259 39 H 4.688443 7.286277 3.373034 7.433615 4.278363 40 H 5.056630 8.514561 2.162697 9.988512 6.335404 41 H 5.779912 9.440087 2.145458 9.849866 5.541040 42 H 1.081147 6.945618 5.174898 8.208260 3.150460 43 H 7.615732 1.080602 9.825909 2.949034 8.472663 44 H 3.136576 8.481977 6.223782 8.503541 1.081481 45 H 8.965593 2.728991 11.346108 2.165740 9.387527 46 H 7.436468 4.043652 8.881315 2.147222 7.106804 47 H 10.715036 5.069221 13.200376 3.408798 10.756341 48 H 9.492790 5.901968 11.172632 3.409934 8.852362 26 27 28 29 30 26 C 0.000000 27 C 2.414785 0.000000 28 C 1.384970 2.789002 0.000000 29 C 2.790115 1.385871 2.427649 0.000000 30 C 2.412606 2.411796 1.403234 1.402049 0.000000 31 C 3.718277 3.718509 2.452915 2.452869 1.428630 32 H 6.810340 6.141185 8.078252 7.520675 8.394319 33 H 5.713257 5.001894 6.822805 6.237146 7.054176 34 H 7.068901 6.543988 8.293776 7.849869 8.644662 35 H 6.250807 4.674924 7.189307 5.864034 7.028552 36 H 7.703323 6.355147 8.761209 7.597215 8.719970 37 H 6.536046 5.526594 7.629556 6.780839 7.741210 38 H 6.938467 5.314205 7.798536 6.389273 7.563782 39 H 8.814394 7.047892 9.703756 8.124505 9.401604 40 H 11.150188 10.257224 12.389560 11.589059 12.596409 41 H 11.225185 9.512452 12.161989 10.593627 11.879575 42 H 9.158044 8.561983 10.280448 9.751429 10.556190 43 H 2.918298 4.324938 4.255254 5.325363 5.301202 44 H 9.590855 8.199098 10.307562 9.020639 10.049744 45 H 1.084886 3.405048 2.129966 3.874909 3.388708 46 H 3.393563 1.084066 3.873001 2.146933 3.397818 47 H 2.146619 3.873731 1.084734 3.410388 2.159777 48 H 3.874980 2.148223 3.410581 1.084871 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794540 0.000000 33 H 8.373097 3.252762 0.000000 34 H 10.007059 2.606964 1.778978 0.000000 35 H 8.269768 3.059442 4.264348 4.748571 0.000000 36 H 9.998911 2.497123 4.716215 4.527719 1.776071 37 H 9.049437 2.474165 4.854295 4.877794 1.774174 38 H 8.732626 4.034371 2.600146 3.460763 3.491298 39 H 10.551523 4.317830 4.530162 4.581365 3.545424 40 H 13.954874 4.493959 6.149592 4.650781 6.440383 41 H 13.025529 5.804768 6.602327 6.116544 5.557026 42 H 11.829340 4.915030 3.581089 2.547070 6.845625 43 H 6.635615 5.143520 4.668219 5.397267 5.925799 44 H 11.030571 6.969236 4.766149 5.189913 7.121381 45 H 4.580937 6.844508 5.881807 7.062286 6.728739 46 H 4.596870 5.573596 4.554376 6.064648 3.794735 47 H 2.676003 8.956182 7.691668 9.117779 8.216150 48 H 2.676150 8.048873 6.751726 8.391289 6.068043 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989189 4.821369 0.000000 39 H 3.168972 4.710465 2.413414 0.000000 40 H 4.934395 6.134968 6.056887 4.951040 0.000000 41 H 4.520642 6.287851 4.769815 2.498780 4.300470 42 H 6.420519 7.187137 4.508533 5.358052 4.699558 43 H 6.815094 5.591634 6.668422 8.347616 9.354104 44 H 7.265848 8.338629 3.663350 4.662962 7.153728 45 H 8.025457 6.770526 7.443303 9.311836 11.181259 46 H 5.509431 4.887837 4.440653 6.042621 9.509699 47 H 9.753549 8.555506 8.815306 10.755897 13.287052 48 H 7.833130 7.176862 6.498793 8.108024 11.936949 41 42 43 44 45 41 H 0.000000 42 H 6.242924 0.000000 43 H 10.485613 7.610922 0.000000 44 H 5.808989 4.167624 9.292801 0.000000 45 H 11.658300 9.165195 2.251672 10.029030 0.000000 46 H 8.501341 8.046649 4.797936 7.496161 4.298279 47 H 13.209069 11.069798 4.702113 11.209486 2.451761 48 H 10.543515 10.184653 6.347955 9.028327 4.959750 46 47 48 46 H 0.000000 47 H 4.957735 0.000000 48 H 2.479321 4.306475 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740282 0.0623670 0.0595100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5483441336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 -0.000036 0.000009 Rot= 1.000000 -0.000016 -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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2650. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1347 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2650. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1635 995. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 -0.000000999 -0.000003560 -0.000002820 2 9 0.000000316 -0.000002823 -0.000000595 3 9 0.000001569 0.000001458 0.000000597 4 8 0.000000611 0.000000696 0.000000382 5 7 0.000000851 -0.000003408 0.000002072 6 7 0.000001397 0.000000416 -0.000002011 7 7 0.000002020 -0.000000828 0.000002463 8 7 -0.000000405 -0.000001780 0.000006284 9 7 0.000000007 0.000002848 -0.000000794 10 6 0.000000415 0.000002163 -0.000000094 11 6 -0.000000232 -0.000001494 -0.000000920 12 6 0.000000391 0.000000342 0.000002091 13 6 -0.000000822 0.000000376 -0.000001943 14 6 0.000000283 -0.000000222 -0.000004465 15 6 0.000000559 -0.000001280 0.000000196 16 6 -0.000002376 -0.000001251 0.000000191 17 6 -0.000000660 0.000001596 0.000000105 18 6 -0.000002839 -0.000002271 -0.000002582 19 6 0.000003456 -0.000000509 0.000002171 20 6 -0.000000328 0.000002195 0.000001179 21 6 -0.000001056 0.000001104 0.000003535 22 6 0.000001808 -0.000002454 -0.000000725 23 6 -0.000002759 0.000001586 -0.000003282 24 6 0.000001616 -0.000000003 -0.000000797 25 6 -0.000001862 -0.000000428 0.000008492 26 6 0.000001915 -0.000001311 -0.000000568 27 6 -0.000000486 0.000002029 -0.000003698 28 6 -0.000000273 -0.000001228 0.000000974 29 6 -0.000000884 0.000001793 0.000000101 30 6 0.000000093 0.000001706 -0.000002723 31 6 -0.000001378 0.000001256 0.000001147 32 1 0.000000436 -0.000000734 -0.000002165 33 1 0.000000236 -0.000001742 0.000001429 34 1 0.000000366 -0.000002366 0.000000297 35 1 -0.000000043 0.000002493 -0.000002368 36 1 0.000000310 0.000002020 -0.000002573 37 1 -0.000000363 0.000001172 -0.000003955 38 1 -0.000001032 0.000001601 0.000002231 39 1 0.000000169 0.000003109 0.000001328 40 1 -0.000000363 -0.000001669 -0.000000909 41 1 -0.000000960 0.000003628 0.000000387 42 1 0.000000225 -0.000002799 0.000003138 43 1 0.000001089 -0.000003663 -0.000002592 44 1 -0.000000145 0.000000820 0.000006255 45 1 -0.000000037 -0.000002728 -0.000002205 46 1 0.000000186 0.000001915 -0.000000296 47 1 0.000000484 -0.000001246 -0.000001360 48 1 -0.000000506 0.000003476 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008492 RMS 0.000002023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002445 RMS 0.000000589 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.29D-10 DEPred=-6.65D-10 R= 4.95D-01 Trust test= 4.95D-01 RLast= 2.33D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00210 0.00236 0.00343 0.00515 Eigenvalues --- 0.00577 0.00985 0.01344 0.01380 0.01490 Eigenvalues --- 0.01783 0.01797 0.01877 0.02045 0.02062 Eigenvalues --- 0.02124 0.02131 0.02155 0.02163 0.02172 Eigenvalues --- 0.02173 0.02186 0.02203 0.02206 0.02228 Eigenvalues --- 0.02236 0.02260 0.02267 0.02282 0.02431 Eigenvalues --- 0.02456 0.02505 0.02930 0.03846 0.04567 Eigenvalues --- 0.04796 0.04876 0.05395 0.05534 0.05593 Eigenvalues --- 0.05691 0.05766 0.05844 0.05961 0.06737 Eigenvalues --- 0.06787 0.07984 0.08943 0.09325 0.12427 Eigenvalues --- 0.14449 0.14880 0.15675 0.15980 0.16001 Eigenvalues --- 0.16004 0.16004 0.16006 0.16010 0.16015 Eigenvalues --- 0.16074 0.16085 0.16261 0.16423 0.17176 Eigenvalues --- 0.17870 0.18625 0.19402 0.21637 0.22054 Eigenvalues --- 0.22523 0.22743 0.23373 0.23560 0.24061 Eigenvalues --- 0.24338 0.24527 0.24797 0.24945 0.25010 Eigenvalues --- 0.25044 0.25684 0.25902 0.26414 0.26543 Eigenvalues --- 0.27681 0.28264 0.28943 0.29618 0.30752 Eigenvalues --- 0.31922 0.32570 0.34037 0.34225 0.34457 Eigenvalues --- 0.34485 0.34526 0.34658 0.34841 0.35212 Eigenvalues --- 0.35400 0.35404 0.35412 0.35483 0.35498 Eigenvalues --- 0.35568 0.35644 0.35879 0.36023 0.36285 Eigenvalues --- 0.36988 0.41119 0.41732 0.42003 0.42247 Eigenvalues --- 0.42605 0.42993 0.44505 0.45535 0.46422 Eigenvalues --- 0.46537 0.46794 0.47381 0.47523 0.47613 Eigenvalues --- 0.47961 0.48327 0.49350 0.51528 0.51892 Eigenvalues --- 0.52946 0.53921 0.55491 0.56541 0.61332 Eigenvalues --- 0.64218 0.66708 1.26020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.05805555D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49036 0.38083 0.12881 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030901 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30716 -0.00000 0.00001 -0.00001 -0.00001 3.30715 R2 3.23542 0.00000 -0.00000 0.00001 0.00001 3.23542 R3 2.55534 0.00000 0.00000 -0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 0.00000 0.00000 2.65667 R6 1.84691 0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 0.00000 0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53619 0.00000 0.00000 -0.00000 0.00000 2.53619 R10 2.45461 0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60320 -0.00000 0.00000 -0.00001 -0.00001 2.60319 R12 2.50144 0.00000 -0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 -0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 0.00000 -0.00001 -0.00000 2.55777 R15 2.19846 0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90092 0.00000 -0.00000 0.00001 0.00000 2.90092 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 -0.00000 0.00000 0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 0.00000 -0.00000 2.06769 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 0.00000 -0.00000 2.05948 R24 2.63795 0.00000 -0.00000 0.00001 0.00000 2.63795 R25 2.64010 -0.00000 0.00000 -0.00001 -0.00000 2.64009 R26 2.06162 0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R29 2.61790 -0.00000 -0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 0.00000 -0.00000 0.00000 0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59606 0.00000 -0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 0.00000 -0.00000 -0.00000 2.65265 R41 2.65163 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R43 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61892 -0.00000 -0.00000 -0.00000 -0.00000 2.61892 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64949 0.00000 0.00000 -0.00000 0.00000 2.64949 R50 2.05011 0.00000 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1.85453 A18 1.92004 -0.00000 -0.00001 0.00001 -0.00000 1.92004 A19 1.89897 0.00000 0.00000 0.00000 0.00001 1.89897 A20 1.87162 0.00000 0.00001 -0.00001 0.00000 1.87162 A21 1.94723 0.00000 -0.00000 0.00001 0.00000 1.94723 A22 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A23 1.87701 -0.00000 0.00000 -0.00000 -0.00000 1.87701 A24 1.89594 -0.00000 -0.00001 0.00000 -0.00000 1.89594 A25 1.94520 -0.00000 0.00000 -0.00000 -0.00000 1.94520 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90544 A27 2.14826 0.00000 0.00000 -0.00001 -0.00000 2.14825 A28 2.10594 -0.00000 -0.00000 0.00000 -0.00000 2.10594 A29 2.02898 0.00000 -0.00000 0.00000 0.00000 2.02898 A30 1.92616 -0.00000 0.00000 -0.00001 -0.00001 1.92615 A31 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 -0.00000 -0.00000 0.00000 -0.00000 1.91974 A33 1.89940 0.00000 0.00000 0.00000 0.00000 1.89940 A34 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A35 1.89062 0.00000 -0.00000 0.00000 0.00000 1.89062 A36 1.98163 0.00000 0.00000 0.00000 0.00000 1.98163 A37 2.10808 0.00000 0.00000 0.00000 0.00001 2.10808 A38 2.19310 -0.00000 -0.00001 -0.00000 -0.00001 2.19310 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08306 A40 2.04176 -0.00000 -0.00000 0.00000 0.00000 2.04176 A41 2.15837 -0.00000 0.00000 -0.00001 -0.00000 2.15837 A42 2.13457 0.00000 0.00000 -0.00000 0.00000 2.13457 A43 2.05644 -0.00000 0.00000 -0.00001 -0.00001 2.05644 A44 2.09214 0.00000 -0.00000 0.00001 0.00001 2.09215 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07738 0.00000 -0.00001 0.00000 -0.00000 2.07738 A47 2.20588 -0.00000 0.00000 -0.00001 -0.00000 2.20588 A48 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A49 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A50 2.12400 -0.00000 -0.00000 -0.00000 -0.00001 2.12400 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12115 0.00000 0.00000 0.00000 0.00000 2.12116 A53 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09548 A54 1.92717 0.00000 0.00000 -0.00000 0.00000 1.92717 A55 2.14410 -0.00000 -0.00001 0.00001 0.00000 2.14410 A56 2.21189 -0.00000 0.00000 -0.00001 -0.00000 2.21189 A57 1.92312 -0.00000 0.00000 -0.00001 -0.00001 1.92311 A58 2.10548 0.00000 -0.00000 0.00001 0.00001 2.10549 A59 2.25459 -0.00000 -0.00000 -0.00001 -0.00001 2.25459 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08499 0.00000 0.00000 0.00000 0.00000 2.08499 A62 2.12915 -0.00000 -0.00000 0.00000 -0.00000 2.12915 A63 2.12564 -0.00000 0.00000 -0.00001 -0.00000 2.12564 A64 2.08582 0.00000 -0.00001 0.00000 -0.00000 2.08582 A65 2.07172 0.00000 0.00000 0.00000 0.00001 2.07173 A66 2.00204 0.00000 0.00000 -0.00000 0.00000 2.00205 A67 2.12293 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A68 2.15820 -0.00000 -0.00000 0.00000 0.00000 2.15821 A69 2.10998 -0.00000 -0.00000 -0.00000 -0.00000 2.10998 A70 2.10205 -0.00000 0.00000 -0.00001 -0.00001 2.10204 A71 2.07115 0.00000 0.00000 0.00001 0.00001 2.07116 A72 2.11076 -0.00000 -0.00000 -0.00001 -0.00001 2.11076 A73 2.07375 0.00000 -0.00000 0.00000 -0.00000 2.07375 A74 2.09867 0.00000 0.00000 0.00000 0.00001 2.09867 A75 2.09143 -0.00000 -0.00000 0.00000 -0.00000 2.09143 A76 2.09857 0.00000 0.00000 0.00000 0.00000 2.09858 A77 2.09318 0.00000 0.00000 -0.00000 -0.00000 2.09318 A78 2.09063 -0.00000 -0.00000 0.00000 0.00000 2.09063 A79 2.09970 -0.00000 0.00000 -0.00000 0.00000 2.09970 A80 2.09286 0.00000 -0.00000 -0.00000 -0.00000 2.09285 A81 2.09183 0.00000 0.00000 -0.00000 0.00000 2.09184 A82 2.09498 -0.00000 -0.00000 0.00000 -0.00000 2.09498 A83 2.09637 -0.00000 -0.00000 -0.00000 -0.00000 2.09637 A84 3.14144 0.00000 -0.00000 0.00001 0.00001 3.14144 A85 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D1 0.00694 0.00000 -0.00001 0.00001 -0.00000 0.00694 D2 3.12067 -0.00000 -0.00002 0.00001 -0.00001 3.12066 D3 -0.00376 -0.00000 0.00001 -0.00001 -0.00001 -0.00377 D4 3.13866 -0.00000 -0.00005 -0.00000 -0.00005 3.13861 D5 -2.80358 -0.00000 -0.00001 -0.00001 -0.00002 -2.80360 D6 -0.72431 -0.00000 -0.00001 -0.00001 -0.00003 -0.72434 D7 1.39827 0.00000 -0.00000 -0.00002 -0.00002 1.39825 D8 3.11365 0.00000 -0.00000 0.00000 -0.00000 3.11365 D9 -0.00116 -0.00000 0.00000 -0.00001 -0.00000 -0.00116 D10 -0.98187 -0.00000 -0.00001 0.00002 0.00001 -0.98186 D11 1.10508 -0.00000 -0.00001 0.00002 0.00001 1.10509 D12 -3.12003 -0.00000 -0.00001 0.00002 0.00001 -3.12002 D13 2.12660 0.00000 -0.00002 0.00003 0.00001 2.12661 D14 -2.06964 0.00000 -0.00002 0.00003 0.00001 -2.06963 D15 -0.01157 0.00000 -0.00002 0.00003 0.00001 -0.01155 D16 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00385 D17 -3.13857 0.00000 -0.00000 0.00001 0.00000 -3.13857 D18 -3.11508 -0.00000 0.00001 -0.00001 0.00000 -3.11508 D19 0.03339 -0.00000 0.00001 -0.00000 0.00000 0.03339 D20 -0.00803 0.00000 0.00001 -0.00000 0.00001 -0.00802 D21 -3.12017 0.00000 0.00002 0.00000 0.00002 -3.12015 D22 0.00513 -0.00000 -0.00001 -0.00001 -0.00002 0.00511 D23 -3.13611 -0.00000 0.00003 -0.00001 0.00002 -3.13609 D24 0.00587 -0.00000 -0.00001 0.00001 0.00000 0.00587 D25 -3.14038 0.00000 -0.00000 0.00000 0.00000 -3.14037 D26 0.00690 -0.00000 -0.00000 0.00000 -0.00000 0.00690 D27 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D28 -0.00811 0.00000 0.00001 -0.00001 -0.00000 -0.00811 D29 3.13825 -0.00000 -0.00000 -0.00000 -0.00000 3.13825 D30 -0.92269 0.00000 -0.00000 0.00001 0.00001 -0.92269 D31 1.24800 -0.00000 -0.00001 0.00001 0.00000 1.24800 D32 -2.98730 -0.00000 -0.00001 0.00001 -0.00000 -2.98730 D33 -2.99286 0.00000 -0.00001 0.00001 0.00001 -2.99285 D34 -0.82216 0.00000 -0.00001 0.00002 0.00000 -0.82216 D35 1.22572 0.00000 -0.00001 0.00001 0.00000 1.22572 D36 1.17348 -0.00000 -0.00001 0.00001 0.00000 1.17349 D37 -2.93901 -0.00000 -0.00001 0.00001 -0.00000 -2.93901 D38 -0.89112 -0.00000 -0.00001 0.00001 -0.00000 -0.89112 D39 1.15773 0.00000 0.00000 0.00000 0.00000 1.15774 D40 -0.92690 0.00000 0.00000 -0.00000 0.00000 -0.92689 D41 -3.02690 0.00000 0.00000 -0.00000 0.00000 -3.02690 D42 -3.07473 0.00000 0.00000 -0.00000 0.00000 -3.07473 D43 1.12383 -0.00000 0.00001 -0.00001 0.00000 1.12383 D44 -0.97618 -0.00000 0.00001 -0.00000 0.00000 -0.97617 D45 -0.96836 -0.00000 -0.00000 0.00001 0.00000 -0.96836 D46 -3.05299 -0.00000 -0.00000 0.00000 0.00000 -3.05299 D47 1.13019 -0.00000 -0.00000 0.00000 0.00000 1.13019 D48 -3.09863 -0.00000 0.00001 -0.00001 -0.00000 -3.09863 D49 0.04811 -0.00000 0.00002 -0.00001 0.00000 0.04812 D50 1.12438 -0.00000 0.00000 -0.00000 0.00000 1.12438 D51 -2.01206 -0.00000 0.00002 -0.00001 0.00000 -2.01206 D52 -0.98838 0.00000 0.00001 -0.00001 0.00000 -0.98838 D53 2.15836 0.00000 0.00002 -0.00002 0.00000 2.15837 D54 1.12773 0.00000 0.00000 0.00002 0.00002 1.12776 D55 -0.97541 0.00000 -0.00000 0.00003 0.00003 -0.97538 D56 -3.06344 0.00000 -0.00000 0.00003 0.00003 -3.06342 D57 -1.07225 0.00000 0.00001 0.00002 0.00003 -1.07222 D58 3.10780 0.00000 0.00000 0.00003 0.00003 3.10783 D59 1.01976 0.00000 0.00000 0.00003 0.00003 1.01979 D60 -3.11779 -0.00000 -0.00000 0.00003 0.00003 -3.11776 D61 1.06226 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0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D82 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D83 3.13227 0.00000 -0.00000 0.00000 0.00000 3.13227 D84 -0.00793 0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D86 3.14086 0.00000 0.00006 0.00001 0.00007 3.14092 D87 3.14139 0.00000 -0.00004 0.00001 -0.00002 3.14137 D88 -0.00112 -0.00000 0.00002 0.00000 0.00003 -0.00109 D89 -3.10244 0.00000 0.00049 0.00001 0.00050 -3.10194 D90 0.03965 -0.00000 0.00049 0.00001 0.00050 0.04015 D91 0.03956 0.00000 0.00053 0.00001 0.00054 0.04010 D92 -3.10154 0.00000 0.00053 0.00001 0.00054 -3.10100 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D99 -0.00212 0.00000 0.00000 0.00000 0.00000 -0.00212 D100 3.13792 -0.00000 -0.00000 0.00000 -0.00000 3.13792 D101 -3.13986 -0.00000 0.00003 0.00000 0.00003 -3.13983 D102 0.00456 -0.00000 0.00006 0.00001 0.00007 0.00463 D103 0.00124 0.00000 0.00003 0.00000 0.00003 0.00127 D104 -3.13753 0.00000 0.00007 0.00000 0.00007 -3.13746 D105 3.14023 0.00000 -0.00002 -0.00000 -0.00003 3.14021 D106 -0.00005 0.00000 -0.00002 -0.00000 -0.00002 -0.00006 D107 -0.00088 -0.00000 -0.00002 -0.00000 -0.00003 -0.00090 D108 -3.14116 -0.00000 -0.00002 -0.00000 -0.00002 -3.14118 D109 -0.00076 -0.00000 -0.00001 -0.00000 -0.00001 -0.00077 D110 -3.14100 0.00000 0.00001 -0.00000 0.00000 -3.14100 D111 3.13806 -0.00000 -0.00005 -0.00000 -0.00005 3.13801 D112 -0.00218 -0.00000 -0.00003 -0.00000 -0.00003 -0.00222 D113 0.00003 0.00000 0.00001 -0.00000 0.00000 0.00004 D114 -3.14094 -0.00000 0.00001 -0.00000 0.00001 -3.14093 D115 3.14029 0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00011 -0.00000 -0.00001 -0.00000 -0.00001 -0.00011 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.14014 -0.00000 -0.00002 -0.00000 -0.00003 3.14011 D120 -0.00113 -0.00000 -0.00002 -0.00000 -0.00002 -0.00115 D121 0.00047 0.00000 0.00001 0.00000 0.00001 0.00048 D122 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14144 D123 3.14144 0.00000 0.00000 0.00000 0.00001 3.14145 D124 -0.00047 0.00000 -0.00000 0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002041 0.000006 NO RMS Displacement 0.000309 0.000004 NO Predicted change in Energy=-2.141101D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717885 2.564707 2 9 0 -3.568982 -1.136211 1.734994 3 9 0 -7.011170 -1.111529 -1.434062 4 8 0 -0.872856 0.284370 -1.260949 5 7 0 -2.126656 2.041249 0.724831 6 7 0 1.549209 -1.019196 0.232247 7 7 0 -1.818836 2.740851 -0.389675 8 7 0 -3.479275 3.763327 0.741494 9 7 0 8.655401 0.942084 -1.668773 10 6 0 -1.560497 -0.211997 -0.139705 11 6 0 -0.887457 -1.564357 0.258221 12 6 0 -1.435330 0.802083 1.022177 13 6 0 -3.037912 -0.458877 -0.475617 14 6 0 -0.806241 -2.517898 -0.937036 15 6 0 0.477594 -1.385497 0.868387 16 6 0 -3.968921 -0.904534 0.464211 17 6 0 -3.519241 -0.247348 -1.769991 18 6 0 2.651311 -0.970691 1.057268 19 6 0 -5.304494 -1.131166 0.174352 20 6 0 -4.851253 -0.460910 -2.112316 21 6 0 -3.117583 2.662606 1.383013 22 6 0 2.403742 -1.319067 2.362870 23 6 0 -5.722954 -0.899773 -1.127762 24 6 0 3.947359 -0.565848 0.493273 25 6 0 -2.660279 3.761297 -0.336117 26 6 0 5.116547 -0.541534 1.269701 27 6 0 4.027007 -0.191446 -0.856693 28 6 0 6.327446 -0.154976 0.719762 29 6 0 5.232970 0.196808 -1.418430 30 6 0 6.393157 0.217670 -0.631492 31 6 0 7.640003 0.616898 -1.203308 32 1 0 -1.528565 -2.012035 1.023586 33 1 0 -0.376903 1.026125 1.177562 34 1 0 -1.856302 0.404386 1.945405 35 1 0 -0.152242 -2.106345 -1.707170 36 1 0 -1.797654 -2.681919 -1.366925 37 1 0 -0.405868 -3.483754 -0.618078 38 1 0 -1.069504 1.239930 -1.319515 39 1 0 -2.815168 0.087499 -2.523271 40 1 0 -5.989606 -1.475601 0.939742 41 1 0 -5.211328 -0.293248 -3.121089 42 1 0 -3.531322 2.288425 2.309126 43 1 0 3.086901 -1.363083 3.198968 44 1 0 -2.673980 4.525945 -1.100790 45 1 0 5.087969 -0.829091 2.315393 46 1 0 3.125137 -0.209158 -1.457955 47 1 0 7.224551 -0.140612 1.329390 48 1 0 5.282665 0.484850 -2.463183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437237 0.000000 3 F 8.752669 4.678909 0.000000 4 O 4.613198 4.273502 6.297413 0.000000 5 N 5.079092 3.632766 6.201557 2.932910 0.000000 6 N 2.562355 5.335524 8.721537 3.129747 4.808425 7 N 5.934037 4.754875 6.549192 2.772778 1.351414 8 N 7.159824 5.000056 6.400902 4.786057 2.189842 9 N 9.352927 12.858479 15.802338 9.559633 11.099111 10 C 3.863236 2.898738 5.674008 1.405851 2.478927 11 C 2.833375 3.091074 6.369359 2.392882 3.841059 12 C 3.675555 2.969439 6.386315 2.407710 1.449786 13 C 5.018423 2.372259 4.139004 2.420048 2.919263 14 C 3.915003 4.084304 6.381697 2.821713 5.029028 15 C 1.750068 4.145832 7.839510 3.024275 4.306427 16 C 5.229851 1.352226 3.591875 3.738354 3.484179 17 C 6.259960 3.616278 3.612925 2.746853 3.660752 18 C 2.538076 6.259293 9.979484 4.401030 5.657850 19 C 6.536599 2.334016 2.345235 4.868598 4.523925 20 C 7.405393 4.111210 2.355541 4.136172 4.661935 21 C 5.962473 3.841700 6.110649 4.205394 1.342096 22 C 1.712112 6.008419 10.153834 5.141903 5.873619 23 C 7.497720 3.590385 1.340956 4.994335 5.001507 24 C 3.979283 7.639539 11.140096 5.199484 6.613942 25 C 7.076233 5.394518 6.624211 4.017364 2.090198 26 C 4.703061 8.718288 12.438519 6.554331 7.709192 27 C 4.976763 8.081366 11.091495 4.939482 6.734517 28 C 6.078091 9.996640 13.545208 7.480681 8.734717 29 C 6.294396 9.444330 12.313852 6.108484 7.884137 30 C 6.767269 10.328479 13.493958 7.293532 8.817725 31 C 8.191912 11.719571 14.754579 8.519546 10.056547 32 H 2.767314 2.331623 6.075352 3.304925 4.108051 33 H 3.275048 3.895612 7.443363 2.596634 2.072939 34 H 3.418425 2.313219 6.347555 3.355932 2.059664 35 H 4.383571 4.946086 6.936075 2.536517 5.197642 36 H 4.783594 3.892135 5.445308 3.108916 5.176100 37 H 3.819264 4.588376 7.065643 3.850990 5.940554 38 H 5.210577 4.606892 6.391078 0.977341 2.437013 39 H 6.470281 4.494277 4.497831 2.324821 3.852448 40 H 6.937944 2.570414 2.609806 5.841376 5.228461 41 H 8.361059 5.195135 2.599053 4.755639 5.454923 42 H 5.869769 3.472633 6.138443 4.881508 2.131707 43 H 2.446338 6.818758 11.113023 6.187458 6.700150 44 H 8.009483 6.395523 7.120633 4.610928 3.131481 45 H 4.434112 8.681819 12.669939 7.039989 7.925879 46 H 4.908620 7.474327 10.176422 4.033153 6.116389 47 H 6.776472 10.846939 14.533930 8.512254 9.621387 48 H 7.118121 9.929964 12.439691 6.275029 8.214855 6 7 8 9 10 6 N 0.000000 7 N 5.086106 0.000000 8 N 6.958269 2.254341 0.000000 9 N 7.613046 10.704266 12.689333 0.000000 10 C 3.234221 2.974649 4.501269 10.393965 0.000000 11 C 2.497041 4.452197 5.944350 10.052945 1.562116 12 C 3.584483 2.428832 3.609080 10.444312 1.547254 13 C 4.675115 3.425171 4.416239 11.837225 1.535103 14 C 3.026792 5.383252 7.029677 10.100969 2.553785 15 C 1.298926 4.887030 6.494867 8.873069 2.558743 16 C 5.524193 4.317501 4.701656 12.935730 2.577757 17 C 5.503988 3.704860 4.732301 12.233025 2.548678 18 C 1.377549 5.987605 7.752079 6.865792 4.443837 19 C 6.854861 5.240272 5.254440 14.232854 3.867948 20 C 6.839194 4.734377 5.279274 13.586568 3.844767 21 C 6.054657 2.198928 1.324370 12.283189 3.606456 22 C 2.315104 6.472218 7.941630 7.774972 4.817020 23 C 7.399205 5.388975 5.502064 14.505937 4.333052 24 C 2.454543 6.705435 8.599899 5.395735 5.555389 25 C 6.394993 1.323708 1.353515 11.737485 4.127367 26 C 3.745714 7.850295 9.628032 4.833140 6.832125 27 C 2.830273 6.556703 8.633580 4.833880 5.633355 28 C 4.880174 8.716570 10.560557 3.511126 7.934833 29 C 4.215862 7.566932 9.658599 3.511573 6.924843 30 C 5.073433 8.594287 10.579305 2.592002 7.980419 31 C 6.468029 9.728454 11.718388 1.163373 9.298791 32 H 3.329360 4.967040 6.102430 10.940237 2.143456 33 H 2.964265 2.734171 4.160185 9.470544 2.160794 34 H 4.069275 3.303494 3.919940 11.128671 2.194337 35 H 2.799673 5.292320 7.177615 9.320353 2.833493 36 H 4.064910 5.510164 6.986736 11.067560 2.768182 37 H 3.258746 6.387047 7.988395 10.138964 3.502343 38 H 3.790682 1.918037 4.052442 9.735732 1.934196 39 H 5.278772 3.547561 4.960992 11.534055 2.710218 40 H 7.585682 6.077922 5.812696 15.070692 4.730635 41 H 7.581340 5.308049 5.863050 13.997195 4.714215 42 H 6.408244 3.228130 2.153025 12.890017 4.016596 43 H 3.359195 7.333955 8.685271 7.747057 5.836955 44 H 7.096542 2.103216 2.150371 11.896283 4.961011 45 H 4.110774 8.232001 9.847088 5.633579 7.114099 46 H 2.448773 5.855480 8.014766 5.652754 4.867540 47 H 5.846806 9.645770 11.408692 3.494072 8.907323 48 H 4.844191 7.734358 9.888881 3.495068 7.260372 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071291 0.000000 15 C 1.505874 2.910057 3.876048 2.487994 0.000000 16 C 3.158040 3.105311 1.395945 3.816933 4.490676 17 C 3.574135 3.638708 1.397078 3.634499 4.922510 18 C 3.676111 4.454727 5.914300 4.280860 2.220988 19 C 4.439020 4.407572 2.451902 4.836578 5.829142 20 C 4.748550 4.805074 2.442744 4.687708 6.175440 21 C 4.909769 2.534111 3.633801 6.128829 5.438498 22 C 3.914295 4.586416 6.197462 4.757159 2.438840 23 C 5.073919 5.089427 2.798059 5.179650 6.532023 24 C 4.942440 5.578917 7.052957 5.334135 3.584941 25 C 5.644354 3.478851 4.239332 6.574713 6.147077 26 C 6.173923 6.692807 8.339554 6.622320 4.732147 27 C 5.223014 5.861260 7.080241 5.364617 4.123105 28 C 7.365746 7.827395 9.446228 7.695315 5.979720 29 C 6.585779 7.126650 8.350228 6.638783 5.508795 30 C 7.548149 8.022554 9.456589 7.707660 6.309808 31 C 8.922529 9.346055 10.756612 9.013151 7.720208 32 H 1.094175 2.815663 2.634015 2.149811 2.107442 33 H 2.795792 1.092980 3.466872 4.149211 2.577144 34 H 2.767887 1.089831 2.828917 4.236842 3.132206 35 H 2.167269 4.189822 3.543722 1.090961 2.747692 36 H 2.172212 4.239972 2.697144 1.092981 3.442976 37 H 2.164235 4.703045 4.012210 1.093120 2.718964 38 H 3.222797 2.410198 2.733631 3.786406 3.751439 39 H 3.765820 3.871019 2.130969 3.652400 4.951297 40 H 5.148229 5.092747 3.427749 5.610343 6.468220 41 H 5.633056 5.711792 3.427783 5.396661 7.033687 42 H 5.102957 2.873784 3.942831 6.408149 5.625375 43 H 4.948133 5.465980 7.199548 5.796264 3.498656 44 H 6.490791 4.461882 5.037038 7.289101 6.982494 45 H 6.362255 6.847376 8.599810 6.940610 4.864049 46 H 4.569763 5.288810 6.245840 4.588830 3.715524 47 H 8.305368 8.716455 10.424850 8.676508 6.876314 48 H 7.048099 7.574947 8.606570 6.958476 6.138914 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647072 6.825857 0.000000 19 C 1.385329 2.783654 8.006255 0.000000 20 C 2.759312 1.391780 8.160552 2.425597 0.000000 21 C 3.780669 4.309361 6.825473 4.542703 4.997928 22 C 6.662400 7.301428 1.373774 8.015099 8.567303 23 C 2.368762 2.386308 8.654923 1.387138 1.386293 24 C 7.923575 7.808580 1.470282 9.274593 9.176910 25 C 4.911522 4.343161 7.248877 5.584679 5.077625 26 C 9.128325 9.159864 2.511313 10.495025 10.526233 27 C 8.135610 7.601519 2.482541 9.435202 8.970658 28 C 10.326777 10.157000 3.780645 11.685566 11.535926 29 C 9.456854 8.770523 3.762592 10.739581 10.129444 30 C 10.480104 9.988396 4.273819 11.802702 11.361782 31 C 11.826347 11.206997 5.702429 13.134446 12.570579 32 H 2.737662 3.857587 4.307772 3.969227 4.824948 33 H 4.139916 4.492671 3.629301 5.471881 5.749294 34 H 2.893158 4.122413 4.795644 4.169481 5.116988 35 H 4.552612 3.846621 4.097773 5.571067 4.995228 36 H 3.350605 3.008896 5.347738 4.132589 3.848761 37 H 4.529798 4.636197 4.297512 5.491735 5.579587 38 H 4.023310 2.901058 4.937652 5.078274 4.221732 39 H 3.352659 1.084100 6.619850 3.867694 2.148321 40 H 2.153001 3.867035 8.656453 1.083437 3.411818 41 H 3.843386 2.165810 8.929652 3.401575 1.084152 42 H 3.713515 4.803071 7.100278 4.403976 5.371239 43 H 7.581146 8.341254 2.220493 8.922869 9.593641 44 H 5.797949 4.893529 7.951664 6.367771 5.534657 45 H 9.244448 9.545305 2.745948 10.615017 10.887071 46 H 7.382677 6.651810 2.670353 8.635577 8.007145 47 H 11.252819 11.182425 4.655922 12.621104 12.560772 48 H 9.802646 8.859468 4.629924 11.029779 10.184001 21 22 23 24 25 21 C 0.000000 22 C 6.877417 0.000000 23 C 5.077646 8.854575 0.000000 24 C 7.818436 2.538796 9.810923 0.000000 25 C 2.090850 7.664133 5.633138 7.941848 0.000000 26 C 8.836302 3.026365 11.107247 1.403721 9.031724 27 C 8.012930 3.777844 9.779414 1.403185 7.785562 28 C 9.878625 4.410258 12.213935 2.425887 9.860592 29 C 9.146582 4.959903 11.014501 2.426736 8.728136 30 C 10.024476 5.219502 12.177648 2.803735 9.726729 31 C 11.251650 6.624501 13.448963 4.232363 10.804401 32 H 4.950396 4.211523 4.843379 5.688448 6.038288 33 H 3.198688 3.825816 6.132198 4.658527 3.871201 34 H 2.647012 4.614385 5.108442 6.060736 4.137701 35 H 6.409787 4.870123 5.729254 4.901205 6.526811 36 H 6.153724 5.781044 4.317548 6.398693 6.581924 37 H 7.009672 4.633123 5.933645 5.357225 7.592933 38 H 3.677266 5.672025 5.125397 5.631691 3.139256 39 H 4.688463 7.286276 3.373036 7.433584 4.278367 40 H 5.056655 8.514580 2.162696 9.988506 6.335403 41 H 5.779946 9.440096 2.145457 9.849846 5.541052 42 H 1.081147 6.945637 5.174945 8.208220 3.150456 43 H 7.615739 1.080603 9.825924 2.949026 8.472672 44 H 3.136574 8.482003 6.223776 8.503501 1.081481 45 H 8.966178 2.728993 11.346205 2.165735 9.388158 46 H 7.435702 4.043638 8.881142 2.147223 7.105918 47 H 10.715439 5.069225 13.200447 3.408798 10.756797 48 H 9.492102 5.901958 11.172474 3.409933 8.851547 26 27 28 29 30 26 C 0.000000 27 C 2.414790 0.000000 28 C 1.384969 2.789007 0.000000 29 C 2.790117 1.385870 2.427652 0.000000 30 C 2.412605 2.411796 1.403236 1.402049 0.000000 31 C 3.718275 3.718508 2.452915 2.452868 1.428629 32 H 6.810321 6.141203 8.078236 7.520691 8.394317 33 H 5.713496 5.001509 6.822967 6.236795 7.054077 34 H 7.069085 6.543707 8.293903 7.849602 8.644585 35 H 6.250643 4.675070 7.189173 5.864162 7.028541 36 H 7.703196 6.355271 8.761105 7.597329 8.719970 37 H 6.535858 5.526899 7.629423 6.781120 7.741283 38 H 6.938652 5.313894 7.798672 6.388980 7.563710 39 H 8.814444 7.047741 9.703785 8.124355 9.401544 40 H 11.150246 10.257132 12.389601 11.588966 12.596379 41 H 11.225226 9.512344 12.162014 10.593515 11.879529 42 H 9.158314 8.561572 10.280642 9.751018 10.556068 43 H 2.918300 4.324918 4.255246 5.325339 5.301183 44 H 9.591188 8.198572 10.307818 9.020098 10.049600 45 H 1.084886 3.405049 2.129971 3.874910 3.388711 46 H 3.393567 1.084066 3.873005 2.146935 3.397820 47 H 2.146621 3.873736 1.084735 3.410390 2.159778 48 H 3.874982 2.148224 3.410584 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794539 0.000000 33 H 8.372980 3.252760 0.000000 34 H 10.006966 2.606962 1.778979 0.000000 35 H 8.269766 3.059443 4.264332 4.748568 0.000000 36 H 9.998917 2.497138 4.716200 4.527720 1.776072 37 H 9.049524 2.474160 4.854294 4.877790 1.774177 38 H 8.732537 4.034369 2.600154 3.460764 3.491304 39 H 10.551453 4.317822 4.530157 4.581365 3.545440 40 H 13.954836 4.493959 6.149603 4.650796 6.440403 41 H 13.025474 5.804765 6.602334 6.116555 5.557053 42 H 11.829189 4.915039 3.581089 2.547075 6.845643 43 H 6.635593 5.143535 4.668226 5.397279 5.925764 44 H 11.030386 6.969228 4.766151 5.189909 7.121386 45 H 4.580941 6.844461 5.882288 7.062667 6.728463 46 H 4.596872 5.573630 4.553697 6.064159 3.795081 47 H 2.676001 8.956159 7.691972 9.118026 8.215953 48 H 2.676148 8.048904 6.751201 8.390887 6.068284 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989154 4.821371 0.000000 39 H 3.168935 4.710450 2.413393 0.000000 40 H 4.934407 6.134950 6.056876 4.951040 0.000000 41 H 4.520621 6.287833 4.769802 2.498788 4.300468 42 H 6.420536 7.187145 4.508539 5.358080 4.699602 43 H 6.815100 5.591647 6.668438 8.347611 9.354129 44 H 7.265816 8.338623 3.663343 4.662960 7.153720 45 H 8.025225 6.770135 7.443647 9.311948 11.181370 46 H 5.509692 4.888391 4.440049 6.042361 9.509540 47 H 9.753386 8.555263 8.815551 10.755974 13.287135 48 H 7.833334 7.177300 6.498321 8.107798 11.936807 41 42 43 44 45 41 H 0.000000 42 H 6.242971 0.000000 43 H 10.485622 7.610927 0.000000 44 H 5.808990 4.167621 9.292810 0.000000 45 H 11.658387 9.165759 2.251694 10.029685 0.000000 46 H 8.501161 8.045947 4.797909 7.495234 4.298276 47 H 13.209131 11.070182 4.702117 11.209971 2.451773 48 H 10.543347 10.184016 6.347928 9.027445 4.959752 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479327 4.306476 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740263 0.0623680 0.0595100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5508785763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000002 0.000014 -0.000002 Rot= 1.000000 0.000008 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1635 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3537 230. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 6 cycles NFock= 6 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 0.000000570 -0.000003344 -0.000001870 2 9 0.000000374 -0.000002542 -0.000000756 3 9 0.000000366 0.000001407 0.000000097 4 8 -0.000000353 0.000001094 0.000000496 5 7 0.000000034 -0.000002219 0.000002263 6 7 0.000000592 -0.000000089 -0.000002028 7 7 0.000000363 -0.000000099 0.000003658 8 7 -0.000000865 -0.000000759 0.000005867 9 7 0.000000361 0.000002817 -0.000000644 10 6 0.000000267 0.000001123 -0.000000260 11 6 -0.000000042 -0.000000907 -0.000001066 12 6 0.000000293 -0.000000943 0.000001875 13 6 -0.000000148 0.000000264 0.000000151 14 6 0.000000115 0.000000943 -0.000003262 15 6 0.000000132 -0.000001175 -0.000001574 16 6 -0.000000563 -0.000000836 -0.000000514 17 6 -0.000000550 0.000001829 0.000000137 18 6 -0.000000395 -0.000001397 -0.000001779 19 6 0.000001191 -0.000000588 0.000000524 20 6 -0.000000026 0.000002480 0.000000462 21 6 0.000000126 -0.000000724 0.000004019 22 6 0.000000336 -0.000002921 -0.000001770 23 6 -0.000001151 0.000001165 -0.000000848 24 6 0.000000189 -0.000000264 -0.000001246 25 6 -0.000000421 -0.000000161 0.000006355 26 6 0.000000715 -0.000001426 -0.000000915 27 6 -0.000000235 0.000001430 -0.000001414 28 6 0.000000516 -0.000000744 -0.000000305 29 6 -0.000000456 0.000002127 -0.000000907 30 6 -0.000000089 0.000001269 -0.000001285 31 6 -0.000001333 0.000001562 0.000000408 32 1 0.000000285 -0.000001152 -0.000002342 33 1 0.000000109 -0.000001571 0.000001608 34 1 0.000000401 -0.000002543 0.000000673 35 1 -0.000000111 0.000002162 -0.000002587 36 1 0.000000049 0.000001745 -0.000002821 37 1 -0.000000043 0.000000900 -0.000004094 38 1 -0.000000373 0.000001567 0.000002005 39 1 -0.000000329 0.000003051 0.000000835 40 1 0.000000019 -0.000001577 -0.000000806 41 1 -0.000000651 0.000003637 0.000000551 42 1 0.000000312 -0.000003235 0.000003287 43 1 0.000000512 -0.000003930 -0.000002205 44 1 -0.000000338 0.000001038 0.000006334 45 1 0.000000631 -0.000002527 -0.000002165 46 1 -0.000000103 0.000001975 -0.000000555 47 1 0.000000195 -0.000001309 -0.000001374 48 1 -0.000000476 0.000003401 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000897 RMS 0.000000216 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.42D-10 DEPred=-2.14D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.06D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00210 0.00279 0.00346 0.00524 Eigenvalues --- 0.00602 0.00985 0.01356 0.01427 0.01489 Eigenvalues --- 0.01787 0.01800 0.01880 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02155 0.02163 0.02172 Eigenvalues --- 0.02173 0.02186 0.02203 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02282 0.02444 Eigenvalues --- 0.02480 0.02508 0.02919 0.03838 0.04620 Eigenvalues --- 0.04797 0.04915 0.05413 0.05561 0.05597 Eigenvalues --- 0.05690 0.05780 0.05846 0.05985 0.06776 Eigenvalues --- 0.06846 0.08099 0.08904 0.09323 0.12434 Eigenvalues --- 0.14420 0.15155 0.15620 0.15966 0.16001 Eigenvalues --- 0.16004 0.16004 0.16006 0.16010 0.16011 Eigenvalues --- 0.16056 0.16086 0.16369 0.16426 0.17150 Eigenvalues --- 0.17893 0.18590 0.19555 0.21706 0.22038 Eigenvalues --- 0.22570 0.22775 0.23268 0.23574 0.24112 Eigenvalues --- 0.24243 0.24501 0.24734 0.24939 0.25002 Eigenvalues --- 0.25072 0.25763 0.25906 0.26259 0.26532 Eigenvalues --- 0.27694 0.28269 0.29214 0.29997 0.31007 Eigenvalues --- 0.31833 0.32817 0.33888 0.34192 0.34452 Eigenvalues --- 0.34480 0.34527 0.34650 0.34839 0.35179 Eigenvalues --- 0.35399 0.35412 0.35446 0.35477 0.35500 Eigenvalues --- 0.35558 0.35628 0.35881 0.36000 0.36388 Eigenvalues --- 0.36657 0.41126 0.41468 0.41811 0.42405 Eigenvalues --- 0.42611 0.43020 0.44490 0.45626 0.46004 Eigenvalues --- 0.46459 0.46809 0.47187 0.47536 0.47577 Eigenvalues --- 0.47892 0.48344 0.49400 0.50442 0.51886 Eigenvalues --- 0.52922 0.53676 0.55213 0.56448 0.61117 Eigenvalues --- 0.64253 0.64998 1.26372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.20404783D-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=F Rises=F RFO-DIIS coefs: 1.05095 -0.05095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 -0.00000 0.00000 0.00000 3.30715 R2 3.23542 -0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.55534 -0.00000 0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 -0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 0.00000 -0.00000 0.00000 0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 -0.00000 0.00000 -0.00000 0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R25 2.64009 0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 -0.00000 0.00000 0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 -0.00000 0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 0.00000 -0.00000 0.00000 0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61892 -0.00000 -0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 0.00000 0.00000 0.00000 0.00000 2.64949 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69972 -0.00000 -0.00000 -0.00000 -0.00000 2.69972 A1 1.56310 -0.00000 0.00000 -0.00000 -0.00000 1.56310 A2 1.86981 -0.00000 -0.00000 -0.00000 -0.00000 1.86981 A3 2.09787 -0.00000 -0.00000 0.00000 0.00000 2.09787 A4 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A5 2.27471 0.00000 0.00000 -0.00000 -0.00000 2.27471 A6 1.95698 -0.00000 -0.00000 -0.00000 -0.00000 1.95698 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79174 -0.00000 -0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90491 0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90834 -0.00000 -0.00000 -0.00000 -0.00000 1.90834 A14 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A15 1.94243 0.00000 -0.00000 0.00000 0.00000 1.94243 A16 1.97246 0.00000 -0.00000 0.00000 -0.00000 1.97246 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A19 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A20 1.87162 0.00000 0.00000 0.00000 0.00000 1.87162 A21 1.94723 -0.00000 0.00000 -0.00000 -0.00000 1.94723 A22 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A23 1.87701 0.00000 -0.00000 -0.00000 -0.00000 1.87701 A24 1.89594 0.00000 -0.00000 0.00000 0.00000 1.89594 A25 1.94520 -0.00000 -0.00000 -0.00000 -0.00000 1.94520 A26 1.90544 -0.00000 0.00000 -0.00000 0.00000 1.90544 A27 2.14825 0.00000 -0.00000 0.00000 0.00000 2.14826 A28 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10594 A29 2.02898 -0.00000 0.00000 -0.00000 -0.00000 2.02898 A30 1.92615 0.00000 -0.00000 0.00000 -0.00000 1.92615 A31 1.93090 -0.00000 -0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 -0.00000 -0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 0.00000 0.00000 0.00000 0.00000 1.89940 A34 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.980848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717894 2.564718 2 9 0 -3.568992 -1.136208 1.734991 3 9 0 -7.011163 -1.111537 -1.434083 4 8 0 -0.872849 0.284358 -1.260945 5 7 0 -2.126651 2.041250 0.724824 6 7 0 1.549204 -1.019202 0.232256 7 7 0 -1.818832 2.740842 -0.389687 8 7 0 -3.479240 3.763353 0.741497 9 7 0 8.655375 0.942114 -1.668789 10 6 0 -1.560496 -0.212001 -0.139702 11 6 0 -0.887461 -1.564362 0.258235 12 6 0 -1.435331 0.802083 1.022178 13 6 0 -3.037910 -0.458881 -0.475619 14 6 0 -0.806245 -2.517910 -0.937017 15 6 0 0.477590 -1.385502 0.868399 16 6 0 -3.968925 -0.904534 0.464205 17 6 0 -3.519232 -0.247358 -1.769997 18 6 0 2.651308 -0.970698 1.057275 19 6 0 -5.304495 -1.131167 0.174340 20 6 0 -4.851243 -0.460920 -2.112329 21 6 0 -3.117558 2.662628 1.383016 22 6 0 2.403742 -1.319076 2.362877 23 6 0 -5.722949 -0.899779 -1.127778 24 6 0 3.947354 -0.565848 0.493277 25 6 0 -2.660257 3.761302 -0.336123 26 6 0 5.116551 -0.541559 1.269693 27 6 0 4.026987 -0.191415 -0.856682 28 6 0 6.327446 -0.154994 0.719748 29 6 0 5.232945 0.196847 -1.418424 30 6 0 6.393142 0.217684 -0.631499 31 6 0 7.639982 0.616921 -1.203318 32 1 0 -1.528573 -2.012031 1.023601 33 1 0 -0.376904 1.026120 1.177569 34 1 0 -1.856312 0.404389 1.945404 35 1 0 -0.152237 -2.106368 -1.707149 36 1 0 -1.797657 -2.681924 -1.366912 37 1 0 -0.405884 -3.483768 -0.618049 38 1 0 -1.069503 1.239917 -1.319520 39 1 0 -2.815154 0.087486 -2.523274 40 1 0 -5.989613 -1.475599 0.939726 41 1 0 -5.211312 -0.293262 -3.121104 42 1 0 -3.531294 2.288457 2.309135 43 1 0 3.086902 -1.363092 3.198974 44 1 0 -2.673953 4.525946 -1.100800 45 1 0 5.087986 -0.829144 2.315377 46 1 0 3.125110 -0.209110 -1.457932 47 1 0 7.224559 -0.140650 1.329365 48 1 0 5.282630 0.484913 -2.463171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437252 0.000000 3 F 8.752678 4.678908 0.000000 4 O 4.613201 4.273503 6.297412 0.000000 5 N 5.079103 3.632771 6.201564 2.932911 0.000000 6 N 2.562356 5.335526 8.721531 3.129738 4.808420 7 N 5.934047 4.754875 6.549190 2.772776 1.351413 8 N 7.159832 5.000078 6.400951 4.786068 2.189843 9 N 9.352928 12.858472 15.802310 9.559605 11.099080 10 C 3.863243 2.898740 5.674008 1.405851 2.478926 11 C 2.833376 3.091073 6.369358 2.392883 3.841059 12 C 3.675567 2.969442 6.386318 2.407712 1.449785 13 C 5.018432 2.372260 4.139004 2.420048 2.919266 14 C 3.914998 4.084299 6.381690 2.821715 5.029028 15 C 1.750069 4.145837 7.839510 3.024273 4.306427 16 C 5.229863 1.352226 3.591875 3.738354 3.484184 17 C 6.259966 3.616278 3.612924 2.746852 3.660756 18 C 2.538076 6.259300 9.979482 4.401022 5.657848 19 C 6.536610 2.334015 2.345234 4.868597 4.523931 20 C 7.405401 4.111210 2.355541 4.136171 4.661940 21 C 5.962482 3.841723 6.110690 4.205403 1.342097 22 C 1.712112 6.008431 10.153838 5.141901 5.873625 23 C 7.497730 3.590386 1.340955 4.994335 5.001514 24 C 3.979285 7.639543 11.140089 5.199471 6.613933 25 C 7.076241 5.394527 6.624233 4.017370 2.090197 26 C 4.703066 8.718302 12.438518 6.554326 7.709200 27 C 4.976762 8.081356 11.091473 4.939452 6.734480 28 C 6.078095 9.996649 13.545200 7.480670 8.734716 29 C 6.294396 9.444319 12.313826 6.108452 7.884097 30 C 6.767270 10.328476 13.493938 7.293509 8.817702 31 C 8.191913 11.719566 14.754554 8.519520 10.056519 32 H 2.767317 2.331620 6.075352 3.304925 4.108047 33 H 3.275054 3.895614 7.443366 2.596637 2.072940 34 H 3.418442 2.313221 6.347555 3.355932 2.059663 35 H 4.383561 4.946084 6.936074 2.536523 5.197647 36 H 4.783592 3.892129 5.445298 3.108911 5.176096 37 H 3.819256 4.588364 7.065629 3.850993 5.940553 38 H 5.210587 4.606892 6.391070 0.977341 2.437015 39 H 6.470283 4.494276 4.497831 2.324818 3.852450 40 H 6.937958 2.570415 2.609805 5.841376 5.228468 41 H 8.361065 5.195135 2.599052 4.755639 5.454929 42 H 5.869776 3.472664 6.138495 4.881517 2.131706 43 H 2.446338 6.818772 11.113029 6.187455 6.700157 44 H 8.009489 6.395530 7.120652 4.610931 3.131479 45 H 4.434121 8.681844 12.669949 7.039995 7.925907 46 H 4.908615 7.474307 10.176393 4.033112 6.116334 47 H 6.776479 10.846954 14.533927 8.512247 9.621397 48 H 7.118120 9.929945 12.439655 6.274989 8.214800 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.958262 2.254343 0.000000 9 N 7.613042 10.704230 12.689278 0.000000 10 C 3.234217 2.974644 4.501280 10.393946 0.000000 11 C 2.497041 4.452194 5.944359 10.052939 1.562117 12 C 3.584481 2.428831 3.609081 10.444294 1.547254 13 C 4.675111 3.425166 4.416265 11.837203 1.535104 14 C 3.026792 5.383249 7.029692 10.100966 2.553786 15 C 1.298927 4.887029 6.494869 8.873065 2.558743 16 C 5.524192 4.317499 4.701686 12.935715 2.577758 17 C 5.503981 3.704856 4.732335 12.232995 2.548678 18 C 1.377549 5.987602 7.752069 6.865792 4.443835 19 C 6.854859 5.240270 5.254479 14.232836 3.867948 20 C 6.839187 4.734373 5.279317 13.586536 3.844767 21 C 6.054650 2.198928 1.324370 12.283145 3.606467 22 C 2.315104 6.472224 7.941627 7.774975 4.817022 23 C 7.399200 5.388973 5.502109 14.505912 4.333053 24 C 2.454543 6.705425 8.599877 5.395734 5.555382 25 C 6.394985 1.323708 1.353515 11.737434 4.127371 26 C 3.745715 7.850302 9.628027 4.833140 6.832127 27 C 2.830269 6.556662 8.633529 4.833879 5.633334 28 C 4.880174 8.716568 10.560540 3.511127 7.934830 29 C 4.215859 7.566886 9.658540 3.511572 6.924819 30 C 5.073430 8.594260 10.579263 2.592001 7.980403 31 C 6.468025 9.728422 11.718338 1.163373 9.298773 32 H 3.329362 4.967035 6.102437 10.940235 2.143456 33 H 2.964262 2.734176 4.160179 9.470528 2.160795 34 H 4.069278 3.303493 3.919939 11.128661 2.194336 35 H 2.799665 5.292323 7.177634 9.320341 2.833498 36 H 4.064906 5.510155 6.986752 11.067550 2.768178 37 H 3.258754 6.387044 7.988407 10.138979 3.502343 38 H 3.790680 1.918035 4.052450 9.735704 1.934195 39 H 5.278762 3.547555 4.961021 11.534018 2.710217 40 H 7.585682 6.077922 5.812734 15.070679 4.730637 41 H 7.581332 5.308046 5.863095 13.997157 4.714215 42 H 6.408236 3.228129 2.153025 12.889974 4.016607 43 H 3.359195 7.333961 8.685266 7.747063 5.836957 44 H 7.096532 2.103215 2.150372 11.896224 4.961012 45 H 4.110777 8.232029 9.847105 5.633578 7.114111 46 H 2.448767 5.855418 8.014698 5.652753 4.867508 47 H 5.846807 9.645778 11.408687 3.494072 8.907324 48 H 4.844188 7.734294 9.888803 3.495066 7.260342 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530155 0.000000 14 C 1.531168 3.905963 3.071289 0.000000 15 C 1.505874 2.910059 3.876049 2.487992 0.000000 16 C 3.158039 3.105313 1.395945 3.816929 4.490679 17 C 3.574135 3.638710 1.397078 3.634496 4.922509 18 C 3.676111 4.454728 5.914298 4.280857 2.220988 19 C 4.439019 4.407575 2.451902 4.836571 5.829144 20 C 4.748549 4.805076 2.442744 4.687704 6.175439 21 C 4.909777 2.534111 3.633826 6.128841 5.438500 22 C 3.914295 4.586423 6.197465 4.757155 2.438840 23 C 5.073918 5.089431 2.798059 5.179644 6.532024 24 C 4.942439 5.578912 7.052950 5.334134 3.584942 25 C 5.644357 3.478850 4.239343 6.574720 6.147077 26 C 6.173924 6.692817 8.339556 6.622314 4.732149 27 C 5.223009 5.861235 7.080221 5.364622 4.123102 28 C 7.365745 7.827398 9.446224 7.695310 5.979721 29 C 6.585774 7.126623 8.350204 6.638786 5.508792 30 C 7.548145 8.022540 9.456573 7.707658 6.309806 31 C 8.922523 9.346038 10.756593 9.013148 7.720205 32 H 1.094174 2.815658 2.634015 2.149812 2.107443 33 H 2.795789 1.092980 3.466873 4.149211 2.577143 34 H 2.767885 1.089831 2.828915 4.236840 3.132211 35 H 2.167270 4.189826 3.543725 1.090961 2.747685 36 H 2.172211 4.239968 2.697138 1.092981 3.442974 37 H 2.164234 4.703044 4.012205 1.093120 2.718965 38 H 3.222798 2.410203 2.733626 3.786407 3.751442 39 H 3.765819 3.871019 2.130969 3.652399 4.951293 40 H 5.148229 5.092751 3.427749 5.610337 6.468224 41 H 5.633055 5.711795 3.427783 5.396658 7.033686 42 H 5.102965 2.873782 3.942860 6.408163 5.625375 43 H 4.948133 5.465987 7.199552 5.796259 3.498655 44 H 6.490792 4.461881 5.037045 7.289106 6.982492 45 H 6.362260 6.847403 8.599822 6.940602 4.864055 46 H 4.569755 5.288769 6.245810 4.588841 3.715518 47 H 8.305368 8.716467 10.424850 8.676500 6.876316 48 H 7.048092 7.574909 8.606538 6.958483 6.138910 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647074 6.825852 0.000000 19 C 1.385328 2.783653 8.006256 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780699 4.309391 6.825465 4.542739 4.997965 22 C 6.662408 7.301428 1.373774 8.015106 8.567305 23 C 2.368762 2.386308 8.654922 1.387139 1.386293 24 C 7.923573 7.808569 1.470282 9.274590 9.176900 25 C 4.911534 4.343177 7.248869 5.584696 5.077646 26 C 9.128332 9.159859 2.511315 10.495030 10.526229 27 C 8.135594 7.601494 2.482540 9.435185 8.970633 28 C 10.326779 10.156989 3.780646 11.685566 11.535915 29 C 9.456836 8.770492 3.762592 10.739561 10.129413 30 C 10.480094 9.988373 4.273819 11.802690 11.361758 31 C 11.826334 11.206970 5.702428 13.134430 12.570551 32 H 2.737661 3.857588 4.307774 3.969226 4.824949 33 H 4.139918 4.492673 3.629300 5.471883 5.749297 34 H 2.893158 4.122412 4.795651 4.169481 5.116988 35 H 4.552613 3.846625 4.097762 5.571066 4.995230 36 H 3.350598 3.008889 5.347735 4.132580 3.848752 37 H 4.529788 4.636191 4.297517 5.491721 5.579578 38 H 4.023306 2.901049 4.937652 5.078269 4.221723 39 H 3.352659 1.084100 6.619841 3.867694 2.148321 40 H 2.153002 3.867034 8.656458 1.083437 3.411818 41 H 3.843387 2.165810 8.929646 3.401576 1.084153 42 H 3.713553 4.803105 7.100268 4.404023 5.371283 43 H 7.581156 8.341255 2.220493 8.922878 9.593643 44 H 5.797958 4.893542 7.951653 6.367784 5.534674 45 H 9.244466 9.545311 2.745953 10.615033 10.887076 46 H 7.382652 6.651776 2.670350 8.635551 8.007112 47 H 11.252826 11.182418 4.655924 12.621109 12.560764 48 H 9.802620 8.859429 4.629924 11.029750 10.183961 21 22 23 24 25 21 C 0.000000 22 C 6.877416 0.000000 23 C 5.077686 8.854580 0.000000 24 C 7.818418 2.538798 9.810916 0.000000 25 C 2.090848 7.664133 5.633159 7.941829 0.000000 26 C 8.836301 3.026371 11.107248 1.403722 9.031722 27 C 8.012886 3.777844 9.779393 1.403186 7.785512 28 C 9.878614 4.410262 12.213929 2.425888 9.860580 29 C 9.146532 4.959905 11.014476 2.426736 8.728078 30 C 10.024441 5.219505 12.177630 2.803734 9.726690 31 C 11.251609 6.624504 13.448941 4.232362 10.804355 32 H 4.950403 4.211526 4.843380 5.688449 6.038289 33 H 3.198679 3.825820 6.132202 4.658522 3.871199 34 H 2.647011 4.614399 5.108442 6.060739 4.137699 35 H 6.409803 4.870110 5.729255 4.901195 6.526824 36 H 6.153737 5.781041 4.317539 6.398689 6.581928 37 H 7.009681 4.633121 5.933633 5.357236 7.592939 38 H 3.677273 5.672031 5.125390 5.631685 3.139260 39 H 4.688486 7.286273 3.373036 7.433568 4.278381 40 H 5.056692 8.514591 2.162696 9.988507 6.335419 41 H 5.779982 9.440096 2.145456 9.849833 5.541074 42 H 1.081146 6.945634 5.174994 8.208201 3.150455 43 H 7.615737 1.080603 9.825931 2.949028 8.472671 44 H 3.136572 8.482001 6.223793 8.503479 1.081481 45 H 8.966198 2.729002 11.346216 2.165737 9.388179 46 H 7.435641 4.043634 8.881113 2.147222 7.105849 47 H 10.715438 5.069232 13.200446 3.408799 10.756795 48 H 9.492036 5.901959 11.172439 3.409934 8.851469 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384969 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810325 6.141201 8.078239 7.520688 8.394316 33 H 5.713507 5.001483 6.822972 6.236769 7.054064 34 H 7.069103 6.543689 8.293915 7.849584 8.644580 35 H 6.250627 4.675067 7.189157 5.864158 7.028529 36 H 7.703189 6.355270 8.761097 7.597325 8.719963 37 H 6.535859 5.526923 7.629428 6.781144 7.741297 38 H 6.938656 5.313864 7.798670 6.388946 7.563690 39 H 8.814434 7.047710 9.703768 8.124319 9.401514 40 H 11.150255 10.257119 12.389606 11.588950 12.596371 41 H 11.225218 9.512317 12.161998 10.593481 11.879502 42 H 9.158311 8.561529 10.280630 9.750970 10.556033 43 H 2.918307 4.324919 4.255254 5.325342 5.301188 44 H 9.591184 8.198518 10.307801 9.020034 10.049555 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146936 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.372965 3.252753 0.000000 34 H 10.006958 2.606956 1.778978 0.000000 35 H 8.269754 3.059443 4.264335 4.748569 0.000000 36 H 9.998909 2.497141 4.716197 4.527715 1.776072 37 H 9.049539 2.474158 4.854294 4.877786 1.774177 38 H 8.732512 4.034368 2.600165 3.460766 3.491311 39 H 10.551420 4.317822 4.530158 4.581363 3.545445 40 H 13.954825 4.493960 6.149607 4.650798 6.440402 41 H 13.025441 5.804767 6.602338 6.116555 5.557055 42 H 11.829149 4.915046 3.581076 2.547072 6.845658 43 H 6.635598 5.143537 4.668229 5.397295 5.925750 44 H 11.030333 6.969227 4.766150 5.189907 7.121397 45 H 4.580939 6.844469 5.882315 7.062701 6.728443 46 H 4.596872 5.573624 4.553654 6.064127 3.795088 47 H 2.676000 8.956164 7.691985 9.118047 8.215934 48 H 2.676148 8.048900 6.751164 8.390858 6.068285 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989147 4.821374 0.000000 39 H 3.168929 4.710448 2.413383 0.000000 40 H 4.934399 6.134936 6.056872 4.951040 0.000000 41 H 4.520613 6.287826 4.769793 2.498789 4.300467 42 H 6.420553 7.187153 4.508546 5.358106 4.699652 43 H 6.815097 5.591644 6.668444 8.347608 9.354143 44 H 7.265818 8.338627 3.663344 4.662971 7.153734 45 H 8.025218 6.770127 7.443666 9.311948 11.181391 46 H 5.509694 4.888425 4.440002 6.042322 9.509518 47 H 9.753377 8.555262 8.815555 10.755961 13.287145 48 H 7.833333 7.177332 6.498274 8.107753 11.936782 41 42 43 44 45 41 H 0.000000 42 H 6.243015 0.000000 43 H 10.485623 7.610922 0.000000 44 H 5.809010 4.167619 9.292808 0.000000 45 H 11.658389 9.165776 2.251706 10.029703 0.000000 46 H 8.501127 8.045890 4.797906 7.495160 4.298277 47 H 13.209120 11.070179 4.702127 11.209966 2.451772 48 H 10.543304 10.183954 6.347931 9.027358 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740242 0.0623682 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5505207932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000000 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3494 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1286 573. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000489 -0.000003222 -0.000002227 2 9 0.000000367 -0.000002414 -0.000000794 3 9 -0.000000192 0.000001373 -0.000000070 4 8 -0.000000415 0.000001360 0.000000521 5 7 -0.000000252 -0.000001258 0.000003066 6 7 0.000000199 -0.000000083 -0.000001537 7 7 -0.000000129 0.000000319 0.000003944 8 7 -0.000000342 -0.000000997 0.000005571 9 7 -0.000000221 0.000002614 -0.000000252 10 6 0.000000178 0.000000227 0.000000108 11 6 0.000000177 -0.000000421 -0.000001472 12 6 0.000000151 -0.000001308 0.000001364 13 6 -0.000000123 0.000000345 0.000000070 14 6 0.000000002 0.000001093 -0.000003016 15 6 0.000000123 -0.000001180 -0.000001642 16 6 0.000000038 -0.000000879 -0.000000273 17 6 -0.000000334 0.000002004 0.000000373 18 6 0.000000164 -0.000001309 -0.000001774 19 6 0.000000244 -0.000000553 -0.000000278 20 6 -0.000000385 0.000002384 0.000000391 21 6 0.000000350 -0.000001943 0.000004057 22 6 0.000000507 -0.000002852 -0.000001879 23 6 -0.000000136 0.000001150 -0.000000142 24 6 0.000000147 -0.000000387 -0.000001301 25 6 -0.000000175 0.000000211 0.000005372 26 6 0.000000182 -0.000001397 -0.000001368 27 6 -0.000000190 0.000001247 -0.000000720 28 6 0.000000228 -0.000000613 -0.000000923 29 6 -0.000000346 0.000002091 -0.000000725 30 6 -0.000000224 0.000001131 -0.000000786 31 6 -0.000000268 0.000001929 -0.000000379 32 1 0.000000302 -0.000001361 -0.000002248 33 1 0.000000111 -0.000001506 0.000001551 34 1 0.000000352 -0.000002647 0.000000907 35 1 -0.000000177 0.000002124 -0.000002545 36 1 -0.000000073 0.000001630 -0.000002960 37 1 0.000000058 0.000000773 -0.000004212 38 1 -0.000000155 0.000001621 0.000001976 39 1 -0.000000425 0.000003004 0.000000742 40 1 0.000000205 -0.000001563 -0.000000741 41 1 -0.000000541 0.000003645 0.000000635 42 1 0.000000247 -0.000003183 0.000003529 43 1 0.000000685 -0.000003889 -0.000002145 44 1 -0.000000444 0.000001224 0.000006301 45 1 0.000000401 -0.000002646 -0.000001856 46 1 -0.000000180 0.000002009 -0.000000709 47 1 0.000000265 -0.000001282 -0.000001315 48 1 -0.000000446 0.000003386 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000056 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 DE= -1.73D-11 DEPred=-2.98D-11 R= 5.80D-01 Trust test= 5.80D-01 RLast= 9.41D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00017 0.00216 0.00288 0.00328 0.00529 Eigenvalues --- 0.00609 0.00984 0.01358 0.01397 0.01492 Eigenvalues --- 0.01793 0.01819 0.01882 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02157 0.02164 0.02171 Eigenvalues --- 0.02173 0.02186 0.02203 0.02206 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02446 Eigenvalues --- 0.02470 0.02507 0.02910 0.03829 0.04639 Eigenvalues --- 0.04819 0.04937 0.05431 0.05575 0.05601 Eigenvalues --- 0.05690 0.05808 0.05874 0.06015 0.06772 Eigenvalues --- 0.06951 0.08087 0.08819 0.09313 0.12542 Eigenvalues --- 0.13242 0.15213 0.15734 0.15952 0.16001 Eigenvalues --- 0.16003 0.16005 0.16005 0.16007 0.16012 Eigenvalues --- 0.16057 0.16092 0.16370 0.16426 0.17172 Eigenvalues --- 0.17935 0.18747 0.19684 0.21142 0.22062 Eigenvalues --- 0.22502 0.22768 0.23292 0.23765 0.24047 Eigenvalues --- 0.24132 0.24492 0.24703 0.24938 0.24998 Eigenvalues --- 0.25082 0.25780 0.25831 0.26043 0.26487 Eigenvalues --- 0.27698 0.28254 0.29249 0.30071 0.30968 Eigenvalues --- 0.31749 0.32647 0.33826 0.34226 0.34447 Eigenvalues --- 0.34484 0.34525 0.34646 0.34842 0.35149 Eigenvalues --- 0.35399 0.35413 0.35446 0.35467 0.35508 Eigenvalues --- 0.35529 0.35608 0.35888 0.35974 0.36483 Eigenvalues --- 0.36581 0.41003 0.41237 0.41884 0.42545 Eigenvalues --- 0.42671 0.43056 0.44280 0.45356 0.45851 Eigenvalues --- 0.46460 0.46840 0.47205 0.47538 0.47573 Eigenvalues --- 0.47977 0.48400 0.49489 0.50170 0.52078 Eigenvalues --- 0.52975 0.53679 0.55332 0.56488 0.61142 Eigenvalues --- 0.64277 0.64829 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.58715256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.12828 1.12828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30715 -0.00000 -0.00000 0.00000 -0.00000 3.30715 R2 3.23542 0.00000 -0.00000 0.00000 0.00000 3.23542 R3 2.55534 -0.00000 -0.00000 0.00000 -0.00000 2.55534 R4 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 0.00000 2.55380 R8 2.73970 -0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 -0.00000 0.00000 0.00000 2.50145 R13 2.50270 0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 0.00000 -0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 0.00000 -0.00000 0.00000 -0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 0.00000 0.00000 2.84569 R21 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05948 -0.00000 0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 0.00000 -0.00000 0.00000 0.00000 2.63796 R25 2.64009 0.00000 -0.00000 0.00000 -0.00000 2.64009 R26 2.06162 0.00000 -0.00000 0.00000 -0.00000 2.06162 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 0.00000 0.00000 -0.00000 0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59606 0.00000 -0.00000 0.00000 0.00000 2.59606 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 -0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 -0.00000 0.00000 0.00000 2.65265 R41 2.65164 -0.00000 -0.00000 0.00000 0.00000 2.65164 R42 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 0.00000 0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 0.00000 -0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64949 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 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.494731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717875 2.564717 2 9 0 -3.568995 -1.136227 1.734983 3 9 0 -7.011160 -1.111542 -1.434096 4 8 0 -0.872852 0.284372 -1.260939 5 7 0 -2.126664 2.041248 0.724839 6 7 0 1.549207 -1.019200 0.232251 7 7 0 -1.818844 2.740847 -0.389668 8 7 0 -3.479253 3.763351 0.741523 9 7 0 8.655389 0.942077 -1.668798 10 6 0 -1.560498 -0.211996 -0.139699 11 6 0 -0.887459 -1.564357 0.258231 12 6 0 -1.435341 0.802082 1.022186 13 6 0 -3.037912 -0.458880 -0.475621 14 6 0 -0.806239 -2.517898 -0.937026 15 6 0 0.477592 -1.385495 0.868395 16 6 0 -3.968926 -0.904544 0.464199 17 6 0 -3.519232 -0.247348 -1.769997 18 6 0 2.651310 -0.970689 1.057272 19 6 0 -5.304495 -1.131180 0.174329 20 6 0 -4.851242 -0.460912 -2.112333 21 6 0 -3.117570 2.662623 1.383035 22 6 0 2.403742 -1.319058 2.362876 23 6 0 -5.722947 -0.899782 -1.127787 24 6 0 3.947357 -0.565847 0.493273 25 6 0 -2.660269 3.761307 -0.336097 26 6 0 5.116547 -0.541520 1.269700 27 6 0 4.027002 -0.191461 -0.856699 28 6 0 6.327444 -0.154964 0.719755 29 6 0 5.232963 0.196791 -1.418441 30 6 0 6.393151 0.217666 -0.631504 31 6 0 7.639994 0.616892 -1.203325 32 1 0 -1.528568 -2.012032 1.023595 33 1 0 -0.376915 1.026122 1.177583 34 1 0 -1.856323 0.404381 1.945408 35 1 0 -0.152231 -2.106350 -1.707155 36 1 0 -1.797650 -2.681911 -1.366924 37 1 0 -0.405877 -3.483757 -0.618064 38 1 0 -1.069509 1.239930 -1.319508 39 1 0 -2.815154 0.087506 -2.523270 40 1 0 -5.989612 -1.475621 0.939712 41 1 0 -5.211311 -0.293247 -3.121108 42 1 0 -3.531307 2.288446 2.309151 43 1 0 3.086902 -1.363070 3.198973 44 1 0 -2.673965 4.525956 -1.100770 45 1 0 5.087971 -0.829064 2.315395 46 1 0 3.125131 -0.209185 -1.457958 47 1 0 7.224550 -0.140590 1.329381 48 1 0 5.282656 0.484820 -2.463198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437250 0.000000 3 F 8.752679 4.678908 0.000000 4 O 4.613193 4.273504 6.297412 0.000000 5 N 5.079089 3.632775 6.201563 2.932911 0.000000 6 N 2.562356 5.335531 8.721533 3.129742 4.808432 7 N 5.934032 4.754879 6.549189 2.772776 1.351413 8 N 7.159816 5.000088 6.400959 4.786071 2.189843 9 N 9.352928 12.858485 15.802317 9.559618 11.099115 10 C 3.863236 2.898740 5.674008 1.405851 2.478926 11 C 2.833376 3.091072 6.369359 2.392883 3.841059 12 C 3.675554 2.969445 6.386317 2.407712 1.449785 13 C 5.018429 2.372260 4.139003 2.420048 2.919266 14 C 3.915004 4.084295 6.381689 2.821715 5.029028 15 C 1.750068 4.145838 7.839511 3.024271 4.306429 16 C 5.229861 1.352226 3.591875 3.738355 3.484186 17 C 6.259963 3.616278 3.612924 2.746852 3.660754 18 C 2.538076 6.259304 9.979483 4.401022 5.657854 19 C 6.536610 2.334015 2.345234 4.868598 4.523932 20 C 7.405400 4.111210 2.355541 4.136171 4.661938 21 C 5.962468 3.841733 6.110695 4.205405 1.342097 22 C 1.712112 6.008432 10.153839 5.141895 5.873619 23 C 7.497729 3.590386 1.340955 4.994335 5.001513 24 C 3.979285 7.639550 11.140092 5.199475 6.613948 25 C 7.076225 5.394534 6.624237 4.017371 2.090197 26 C 4.703065 8.718302 12.438517 6.554321 7.709194 27 C 4.976763 8.081372 11.091482 4.939473 6.734528 28 C 6.078094 9.996652 13.545201 7.480670 8.734719 29 C 6.294397 9.444336 12.313835 6.108474 7.884148 30 C 6.767270 10.328486 13.493943 7.293520 8.817730 31 C 8.191912 11.719578 14.754561 8.519532 10.056551 32 H 2.767318 2.331619 6.075356 3.304925 4.108048 33 H 3.275037 3.895615 7.443365 2.596639 2.072940 34 H 3.418432 2.313222 6.347553 3.355932 2.059662 35 H 4.383565 4.946082 6.936074 2.536524 5.197648 36 H 4.783599 3.892123 5.445297 3.108910 5.176094 37 H 3.819269 4.588359 7.065626 3.850993 5.940553 38 H 5.210575 4.606894 6.391070 0.977341 2.437015 39 H 6.470279 4.494276 4.497832 2.324817 3.852445 40 H 6.937959 2.570415 2.609804 5.841377 5.228471 41 H 8.361064 5.195136 2.599052 4.755639 5.454925 42 H 5.869764 3.472675 6.138502 4.881520 2.131706 43 H 2.446339 6.818774 11.113031 6.187449 6.700149 44 H 8.009473 6.395537 7.120657 4.610933 3.131479 45 H 4.434118 8.681836 12.669943 7.039979 7.925877 46 H 4.908618 7.474330 10.176405 4.033148 6.116405 47 H 6.776477 10.846954 14.533926 8.512241 9.621387 48 H 7.118121 9.929967 12.439669 6.275021 8.214869 6 7 8 9 10 6 N 0.000000 7 N 5.086110 0.000000 8 N 6.958273 2.254343 0.000000 9 N 7.613042 10.704266 12.689317 0.000000 10 C 3.234222 2.974644 4.501283 10.393959 0.000000 11 C 2.497041 4.452194 5.944362 10.052940 1.562117 12 C 3.584493 2.428831 3.609081 10.444320 1.547254 13 C 4.675115 3.425167 4.416272 11.837214 1.535104 14 C 3.026786 5.383249 7.029695 10.100957 2.553786 15 C 1.298927 4.887028 6.494870 8.873066 2.558744 16 C 5.524196 4.317501 4.701695 12.935726 2.577759 17 C 5.503984 3.704853 4.732339 12.233004 2.548678 18 C 1.377549 5.987605 7.752073 6.865792 4.443836 19 C 6.854862 5.240272 5.254489 14.232845 3.867948 20 C 6.839189 4.734371 5.279322 13.586544 3.844767 21 C 6.054662 2.198928 1.324369 12.283181 3.606470 22 C 2.315104 6.472215 7.941618 7.774974 4.817019 23 C 7.399203 5.388972 5.502117 14.505919 4.333053 24 C 2.454544 6.705438 8.599891 5.395734 5.555388 25 C 6.394995 1.323708 1.353515 11.737473 4.127372 26 C 3.745716 7.850292 9.628014 4.833140 6.832124 27 C 2.830270 6.556712 8.633581 4.833878 5.633354 28 C 4.880175 8.716568 10.560538 3.511127 7.934831 29 C 4.215860 7.566940 9.658597 3.511571 6.924840 30 C 5.073431 8.594289 10.579293 2.592001 7.980414 31 C 6.468026 9.728456 11.718374 1.163373 9.298786 32 H 3.329361 4.967035 6.102441 10.940234 2.143456 33 H 2.964277 2.734176 4.160177 9.470558 2.160795 34 H 4.069290 3.303493 3.919939 11.128688 2.194335 35 H 2.799658 5.292324 7.177638 9.320330 2.833498 36 H 4.064901 5.510153 6.986754 11.067540 2.768176 37 H 3.258747 6.387045 7.988409 10.138964 3.502343 38 H 3.790686 1.918035 4.052452 9.735726 1.934195 39 H 5.278763 3.547550 4.961022 11.534026 2.710216 40 H 7.585686 6.077924 5.812746 15.070689 4.730637 41 H 7.581334 5.308043 5.863099 13.997164 4.714216 42 H 6.408249 3.228129 2.153024 12.890009 4.016611 43 H 3.359195 7.333950 8.685254 7.747060 5.836954 44 H 7.096540 2.103214 2.150371 11.896265 4.961013 45 H 4.110777 8.231995 9.847064 5.633579 7.114099 46 H 2.448769 5.855496 8.014777 5.652752 4.867539 47 H 5.846808 9.645765 11.408668 3.494073 8.907321 48 H 4.844189 7.734371 9.888885 3.495065 7.260370 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526869 2.530155 0.000000 14 C 1.531168 3.905963 3.071288 0.000000 15 C 1.505874 2.910061 3.876050 2.487993 0.000000 16 C 3.158040 3.105314 1.395946 3.816927 4.490681 17 C 3.574137 3.638708 1.397078 3.634497 4.922510 18 C 3.676111 4.454734 5.914300 4.280855 2.220987 19 C 4.439019 4.407575 2.451902 4.836569 5.829145 20 C 4.748551 4.805075 2.442744 4.687706 6.175441 21 C 4.909780 2.534112 3.633831 6.128844 5.438502 22 C 3.914295 4.586419 6.197464 4.757158 2.438840 23 C 5.073919 5.089430 2.798059 5.179644 6.532025 24 C 4.942440 5.578926 7.052955 5.334129 3.584942 25 C 5.644358 3.478850 4.239347 6.574721 6.147076 26 C 6.173925 6.692814 8.339554 6.622319 4.732149 27 C 5.223010 5.861273 7.080236 5.364605 4.123103 28 C 7.365746 7.827402 9.446225 7.695311 5.979721 29 C 6.585775 7.126662 8.350220 6.638769 5.508793 30 C 7.548146 8.022563 9.456583 7.707650 6.309806 31 C 8.922525 9.346063 10.756603 9.013140 7.720206 32 H 1.094174 2.815658 2.634017 2.149813 2.107443 33 H 2.795790 1.092980 3.466874 4.149213 2.577145 34 H 2.767886 1.089831 2.828914 4.236840 3.132215 35 H 2.167269 4.189827 3.543725 1.090961 2.747684 36 H 2.172211 4.239967 2.697135 1.092981 3.442975 37 H 2.164234 4.703045 4.012203 1.093120 2.718967 38 H 3.222798 2.410203 2.733626 3.786407 3.751440 39 H 3.765820 3.871016 2.130968 3.652401 4.951293 40 H 5.148229 5.092752 3.427750 5.610334 6.468226 41 H 5.633058 5.711793 3.427783 5.396660 7.033687 42 H 5.102969 2.873783 3.942866 6.408167 5.625379 43 H 4.948133 5.465982 7.199551 5.796263 3.498656 44 H 6.490793 4.461880 5.037049 7.289108 6.982491 45 H 6.362259 6.847380 8.599812 6.940614 4.864053 46 H 4.569756 5.288826 6.245833 4.588812 3.715520 47 H 8.305369 8.716461 10.424848 8.676507 6.876316 48 H 7.048094 7.574962 8.606561 6.958460 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825853 0.000000 19 C 1.385328 2.783653 8.006258 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780707 4.309394 6.825471 4.542747 4.997968 22 C 6.662409 7.301427 1.373774 8.015108 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923579 7.808572 1.470283 9.274594 9.176902 25 C 4.911540 4.343179 7.248872 5.584702 5.077648 26 C 9.128331 9.159857 2.511315 10.495029 10.526227 27 C 8.135608 7.601506 2.482541 9.435196 8.970643 28 C 10.326781 10.156989 3.780646 11.685567 11.535915 29 C 9.456851 8.770506 3.762592 10.739574 10.129425 30 C 10.480103 9.988381 4.273819 11.802697 11.361764 31 C 11.826345 11.206979 5.702428 13.134439 12.570558 32 H 2.737663 3.857592 4.307773 3.969229 4.824954 33 H 4.139919 4.492673 3.629308 5.471883 5.749297 34 H 2.893157 4.122409 4.795660 4.169479 5.116985 35 H 4.552612 3.846627 4.097758 5.571065 4.995232 36 H 3.350594 3.008889 5.347733 4.132576 3.848752 37 H 4.529784 4.636192 4.297517 5.491717 5.579579 38 H 4.023307 2.901049 4.937652 5.078269 4.221722 39 H 3.352659 1.084100 6.619839 3.867694 2.148322 40 H 2.153002 3.867035 8.656461 1.083437 3.411818 41 H 3.843387 2.165811 8.929646 3.401576 1.084153 42 H 3.713562 4.803108 7.100275 4.404032 5.371286 43 H 7.581157 8.341253 2.220493 8.922880 9.593643 44 H 5.797964 4.893544 7.951654 6.367790 5.534676 45 H 9.244458 9.545301 2.745952 10.615026 10.887069 46 H 7.382673 6.651796 2.670351 8.635568 8.007128 47 H 11.252824 11.182415 4.655924 12.621108 12.560762 48 H 9.802640 8.859449 4.629925 11.029768 10.183978 21 22 23 24 25 21 C 0.000000 22 C 6.877409 0.000000 23 C 5.077691 8.854581 0.000000 24 C 7.818433 2.538798 9.810919 0.000000 25 C 2.090848 7.664123 5.633163 7.941842 0.000000 26 C 8.836292 3.026369 11.107247 1.403722 9.031709 27 C 8.012934 3.777845 9.779403 1.403186 7.785564 28 C 9.878614 4.410261 12.213930 2.425888 9.860578 29 C 9.146584 4.959905 11.014487 2.426736 8.728136 30 C 10.024470 5.219504 12.177636 2.803734 9.726720 31 C 11.251643 6.624502 13.448948 4.232361 10.804391 32 H 4.950407 4.211526 4.843383 5.688449 6.038291 33 H 3.198677 3.825813 6.132202 4.658538 3.871198 34 H 2.647011 4.614398 5.108440 6.060754 4.137699 35 H 6.409806 4.870111 5.729255 4.901189 6.526826 36 H 6.153739 5.781044 4.317537 6.398685 6.581928 37 H 7.009683 4.633129 5.933631 5.357230 7.592940 38 H 3.677275 5.672023 5.125390 5.631692 3.139261 39 H 4.688486 7.286269 3.373036 7.433569 4.278380 40 H 5.056701 8.514594 2.162696 9.988512 6.335427 41 H 5.779984 9.440095 2.145456 9.849835 5.541075 42 H 1.081146 6.945630 5.175000 8.208216 3.150454 43 H 7.615728 1.080603 9.825932 2.949027 8.472658 44 H 3.136572 8.481990 6.223798 8.503490 1.081481 45 H 8.966163 2.728999 11.346209 2.165736 9.388139 46 H 7.435714 4.043637 8.881128 2.147222 7.105930 47 H 10.715424 5.069229 13.200444 3.408799 10.756777 48 H 9.492109 5.901959 11.172455 3.409933 8.851553 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810325 6.141201 8.078239 7.520688 8.394316 33 H 5.713502 5.001530 6.822976 6.236815 7.054091 34 H 7.069103 6.543726 8.293921 7.849621 8.644603 35 H 6.250630 4.675047 7.189157 5.864139 7.028520 36 H 7.703193 6.355253 8.761098 7.597309 8.719955 37 H 6.535869 5.526896 7.629432 6.781118 7.741285 38 H 6.938649 5.313897 7.798668 6.388981 7.563707 39 H 8.814429 7.047722 9.703767 8.124332 9.401521 40 H 11.150256 10.257131 12.389608 11.588962 12.596379 41 H 11.225216 9.512326 12.161998 10.593492 11.879507 42 H 9.158304 8.561575 10.280632 9.751020 10.556062 43 H 2.918303 4.324919 4.255250 5.325341 5.301185 44 H 9.591169 8.198571 10.307797 9.020094 10.049586 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146936 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.372994 3.252752 0.000000 34 H 10.006983 2.606955 1.778978 0.000000 35 H 8.269744 3.059443 4.264338 4.748570 0.000000 36 H 9.998900 2.497142 4.716196 4.527712 1.776072 37 H 9.049525 2.474157 4.854296 4.877786 1.774177 38 H 8.732532 4.034368 2.600166 3.460766 3.491312 39 H 10.551427 4.317825 4.530157 4.581359 3.545448 40 H 13.954834 4.493962 6.149607 4.650797 6.440400 41 H 13.025448 5.804772 6.602337 6.116552 5.557058 42 H 11.829182 4.915051 3.581074 2.547073 6.845662 43 H 6.635595 5.143538 4.668220 5.397293 5.925752 44 H 11.030370 6.969229 4.766149 5.189906 7.121400 45 H 4.580939 6.844469 5.882288 7.062683 6.728453 46 H 4.596872 5.573624 4.553723 6.064178 3.795054 47 H 2.676000 8.956164 7.691978 9.118044 8.215939 48 H 2.676148 8.048899 6.751226 8.390906 6.068259 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989145 4.821375 0.000000 39 H 3.168930 4.710450 2.413380 0.000000 40 H 4.934394 6.134931 6.056873 4.951040 0.000000 41 H 4.520614 6.287827 4.769792 2.498790 4.300467 42 H 6.420555 7.187156 4.508547 5.358106 4.699663 43 H 6.815101 5.591653 6.668435 8.347604 9.354146 44 H 7.265818 8.338629 3.663344 4.662969 7.153741 45 H 8.025228 6.770151 7.443643 9.311936 11.181386 46 H 5.509668 4.888380 4.440057 6.042342 9.509534 47 H 9.753382 8.555274 8.815546 10.755956 13.287145 48 H 7.833310 7.177293 6.498324 8.107774 11.936799 41 42 43 44 45 41 H 0.000000 42 H 6.243017 0.000000 43 H 10.485622 7.610915 0.000000 44 H 5.809011 4.167619 9.292793 0.000000 45 H 11.658382 9.165743 2.251699 10.029660 0.000000 46 H 8.501141 8.045958 4.797908 7.495243 4.298277 47 H 13.209117 11.070167 4.702123 11.209946 2.451773 48 H 10.543319 10.184023 6.347930 9.027448 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740244 0.0623680 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5498134578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1635 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2259 2132. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000784 -0.000003147 -0.000002031 2 9 0.000000404 -0.000002392 -0.000000797 3 9 -0.000000261 0.000001366 -0.000000105 4 8 -0.000000424 0.000001488 0.000000596 5 7 0.000000032 -0.000001250 0.000003047 6 7 0.000000232 0.000000060 -0.000001720 7 7 -0.000000420 0.000000377 0.000004027 8 7 -0.000000337 -0.000000868 0.000005402 9 7 -0.000000149 0.000002627 -0.000000246 10 6 0.000000054 0.000000139 -0.000000044 11 6 0.000000119 -0.000000337 -0.000001659 12 6 0.000000087 -0.000001478 0.000001426 13 6 -0.000000024 0.000000321 0.000000384 14 6 -0.000000023 0.000001219 -0.000002860 15 6 0.000000042 -0.000001275 -0.000001709 16 6 0.000000214 -0.000000807 -0.000000457 17 6 -0.000000287 0.000001999 0.000000407 18 6 0.000000347 -0.000001344 -0.000001496 19 6 0.000000097 -0.000000571 -0.000000357 20 6 -0.000000279 0.000002435 0.000000289 21 6 0.000000276 -0.000002015 0.000004041 22 6 0.000000301 -0.000002896 -0.000002061 23 6 -0.000000139 0.000001094 0.000000061 24 6 -0.000000004 -0.000000409 -0.000001324 25 6 -0.000000085 0.000000292 0.000005288 26 6 0.000000123 -0.000001419 -0.000001376 27 6 -0.000000131 0.000001217 -0.000000579 28 6 0.000000386 -0.000000496 -0.000001295 29 6 -0.000000179 0.000002157 -0.000000788 30 6 -0.000000160 0.000001081 -0.000000529 31 6 -0.000000485 0.000001886 -0.000000362 32 1 0.000000212 -0.000001367 -0.000002226 33 1 0.000000131 -0.000001524 0.000001524 34 1 0.000000360 -0.000002661 0.000000993 35 1 -0.000000169 0.000002104 -0.000002575 36 1 -0.000000105 0.000001599 -0.000002990 37 1 0.000000103 0.000000728 -0.000004206 38 1 -0.000000128 0.000001520 0.000001968 39 1 -0.000000519 0.000002979 0.000000676 40 1 0.000000217 -0.000001546 -0.000000750 41 1 -0.000000507 0.000003638 0.000000652 42 1 0.000000285 -0.000003256 0.000003617 43 1 0.000000555 -0.000003936 -0.000002142 44 1 -0.000000454 0.000001220 0.000006323 45 1 0.000000451 -0.000002653 -0.000001863 46 1 -0.000000263 0.000002026 -0.000000717 47 1 0.000000182 -0.000001316 -0.000001345 48 1 -0.000000462 0.000003391 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000062 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 30 DE= -2.36D-11 DEPred=-1.49D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.37D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00012 0.00191 0.00314 0.00353 0.00523 Eigenvalues --- 0.00556 0.00984 0.01264 0.01370 0.01488 Eigenvalues --- 0.01788 0.01812 0.01882 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02155 0.02164 0.02172 Eigenvalues --- 0.02173 0.02186 0.02203 0.02208 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02281 0.02444 Eigenvalues --- 0.02466 0.02507 0.02930 0.03809 0.04671 Eigenvalues --- 0.04806 0.04902 0.05423 0.05593 0.05619 Eigenvalues --- 0.05692 0.05805 0.05852 0.06030 0.06768 Eigenvalues --- 0.06889 0.08005 0.08930 0.09328 0.12376 Eigenvalues --- 0.14694 0.15026 0.15604 0.15879 0.15998 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16012 Eigenvalues --- 0.16053 0.16087 0.16304 0.16461 0.17141 Eigenvalues --- 0.17894 0.18601 0.19287 0.21890 0.22081 Eigenvalues --- 0.22602 0.22773 0.23244 0.23580 0.24035 Eigenvalues --- 0.24170 0.24523 0.24743 0.24944 0.24989 Eigenvalues --- 0.25068 0.25721 0.25865 0.26209 0.26497 Eigenvalues --- 0.27716 0.28363 0.29254 0.30220 0.31100 Eigenvalues --- 0.31864 0.32711 0.33648 0.34262 0.34450 Eigenvalues --- 0.34483 0.34530 0.34642 0.34817 0.35141 Eigenvalues --- 0.35399 0.35412 0.35427 0.35486 0.35499 Eigenvalues --- 0.35574 0.35649 0.35869 0.36059 0.36305 Eigenvalues --- 0.36526 0.41159 0.41716 0.41867 0.42343 Eigenvalues --- 0.42647 0.43024 0.44514 0.45688 0.46054 Eigenvalues --- 0.46445 0.46912 0.47098 0.47517 0.47548 Eigenvalues --- 0.47821 0.48347 0.49529 0.50637 0.51754 Eigenvalues --- 0.52986 0.53861 0.55243 0.56497 0.60965 Eigenvalues --- 0.64423 0.65244 1.25928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.78291057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64720 0.35280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 -0.00000 0.00000 0.00000 0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R11 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 0.00000 0.00000 0.00000 0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 0.00000 -0.00000 0.00000 2.05948 R24 2.63796 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R28 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 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-0.00000 -3.13994 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00230 -0.00000 -0.00000 0.00000 0.00000 -0.00230 D99 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D100 3.13792 -0.00000 -0.00000 -0.00000 -0.00000 3.13792 D101 -3.13983 -0.00000 0.00000 -0.00000 0.00000 -3.13983 D102 0.00463 -0.00000 0.00000 -0.00000 0.00000 0.00463 D103 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00128 D104 -3.13746 -0.00000 0.00000 0.00000 0.00000 -3.13745 D105 3.14021 -0.00000 -0.00000 0.00000 -0.00000 3.14021 D106 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D107 -0.00090 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 D108 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D109 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D110 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D111 3.13801 0.00000 -0.00000 -0.00000 -0.00000 3.13801 D112 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D113 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D114 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D115 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00012 D118 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D120 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D121 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D122 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 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 0.000009 0.000004 NO Predicted change in Energy=-5.661610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717866 2.564721 2 9 0 -3.568996 -1.136230 1.734983 3 9 0 -7.011159 -1.111549 -1.434100 4 8 0 -0.872852 0.284372 -1.260936 5 7 0 -2.126666 2.041248 0.724839 6 7 0 1.549207 -1.019196 0.232252 7 7 0 -1.818835 2.740852 -0.389663 8 7 0 -3.479256 3.763351 0.741514 9 7 0 8.655390 0.942072 -1.668802 10 6 0 -1.560499 -0.211995 -0.139697 11 6 0 -0.887459 -1.564355 0.258235 12 6 0 -1.435345 0.802082 1.022189 13 6 0 -3.037912 -0.458881 -0.475620 14 6 0 -0.806240 -2.517898 -0.937021 15 6 0 0.477592 -1.385491 0.868398 16 6 0 -3.968926 -0.904547 0.464198 17 6 0 -3.519232 -0.247349 -1.769997 18 6 0 2.651310 -0.970686 1.057272 19 6 0 -5.304495 -1.131184 0.174327 20 6 0 -4.851241 -0.460915 -2.112334 21 6 0 -3.117579 2.662621 1.383026 22 6 0 2.403743 -1.319051 2.362877 23 6 0 -5.722947 -0.899787 -1.127789 24 6 0 3.947357 -0.565845 0.493271 25 6 0 -2.660260 3.761311 -0.336097 26 6 0 5.116549 -0.541532 1.269695 27 6 0 4.027000 -0.191448 -0.856697 28 6 0 6.327447 -0.154977 0.719749 29 6 0 5.232960 0.196803 -1.418440 30 6 0 6.393151 0.217665 -0.631507 31 6 0 7.639995 0.616889 -1.203329 32 1 0 -1.528568 -2.012030 1.023600 33 1 0 -0.376920 1.026122 1.177590 34 1 0 -1.856330 0.404380 1.945409 35 1 0 -0.152234 -2.106351 -1.707152 36 1 0 -1.797651 -2.681915 -1.366916 37 1 0 -0.405875 -3.483756 -0.618057 38 1 0 -1.069499 1.239933 -1.319500 39 1 0 -2.815153 0.087505 -2.523269 40 1 0 -5.989613 -1.475627 0.939710 41 1 0 -5.211309 -0.293251 -3.121109 42 1 0 -3.531326 2.288440 2.309136 43 1 0 3.086903 -1.363059 3.198974 44 1 0 -2.673948 4.525963 -1.100768 45 1 0 5.087976 -0.829087 2.315387 46 1 0 3.125127 -0.209162 -1.457953 47 1 0 7.224555 -0.140614 1.329372 48 1 0 5.282652 0.484841 -2.463195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437251 0.000000 3 F 8.752681 4.678908 0.000000 4 O 4.613190 4.273504 6.297412 0.000000 5 N 5.079086 3.632777 6.201565 2.932910 0.000000 6 N 2.562357 5.335531 8.721532 3.129739 4.808431 7 N 5.934024 4.754886 6.549204 2.772777 1.351413 8 N 7.159816 5.000093 6.400960 4.786067 2.189843 9 N 9.352927 12.858488 15.802317 9.559619 11.099119 10 C 3.863236 2.898740 5.674008 1.405850 2.478926 11 C 2.833376 3.091071 6.369359 2.392882 3.841059 12 C 3.675552 2.969443 6.386317 2.407712 1.449785 13 C 5.018429 2.372260 4.139004 2.420048 2.919267 14 C 3.915005 4.084291 6.381687 2.821716 5.029028 15 C 1.750069 4.145839 7.839511 3.024269 4.306427 16 C 5.229863 1.352226 3.591875 3.738355 3.484188 17 C 6.259964 3.616278 3.612924 2.746853 3.660755 18 C 2.538076 6.259305 9.979483 4.401019 5.657854 19 C 6.536612 2.334015 2.345235 4.868598 4.523935 20 C 7.405401 4.111210 2.355541 4.136171 4.661939 21 C 5.962469 3.841733 6.110689 4.205402 1.342097 22 C 1.712112 6.008434 10.153840 5.141892 5.873618 23 C 7.497731 3.590386 1.340955 4.994335 5.001515 24 C 3.979284 7.639552 11.140091 5.199474 6.613949 25 C 7.076219 5.394541 6.624251 4.017370 2.090197 26 C 4.703064 8.718306 12.438518 6.554322 7.709202 27 C 4.976763 8.081371 11.091480 4.939469 6.734522 28 C 6.078093 9.996656 13.545202 7.480671 8.734727 29 C 6.294397 9.444336 12.313833 6.108471 7.884144 30 C 6.767269 10.328489 13.493943 7.293519 8.817733 31 C 8.191912 11.719581 14.754561 8.519533 10.056555 32 H 2.767319 2.331617 6.075356 3.304925 4.108046 33 H 3.275030 3.895613 7.443365 2.596642 2.072939 34 H 3.418434 2.313219 6.347549 3.355932 2.059663 35 H 4.383567 4.946078 6.936069 2.536525 5.197648 36 H 4.783599 3.892118 5.445294 3.108914 5.176094 37 H 3.819269 4.588356 7.065626 3.850994 5.940552 38 H 5.210565 4.606897 6.391082 0.977341 2.437012 39 H 6.470279 4.494276 4.497831 2.324818 3.852445 40 H 6.937961 2.570415 2.609805 5.841377 5.228473 41 H 8.361065 5.195135 2.599052 4.755639 5.454926 42 H 5.869769 3.472669 6.138483 4.881514 2.131706 43 H 2.446338 6.818776 11.113032 6.187445 6.700146 44 H 8.009465 6.395546 7.120677 4.610932 3.131479 45 H 4.434116 8.681841 12.669945 7.039982 7.925890 46 H 4.908619 7.474328 10.176402 4.033140 6.116392 47 H 6.776476 10.846959 14.533927 8.512244 9.621399 48 H 7.118121 9.929966 12.439666 6.275017 8.214862 6 7 8 9 10 6 N 0.000000 7 N 5.086103 0.000000 8 N 6.958271 2.254343 0.000000 9 N 7.613043 10.704260 12.689321 0.000000 10 C 3.234222 2.974647 4.501282 10.393961 0.000000 11 C 2.497041 4.452195 5.944361 10.052941 1.562117 12 C 3.584494 2.428831 3.609081 10.444327 1.547254 13 C 4.675114 3.425176 4.416271 11.837215 1.535104 14 C 3.026786 5.383252 7.029693 10.100957 2.553786 15 C 1.298927 4.887023 6.494869 8.873067 2.558743 16 C 5.524195 4.317511 4.701697 12.935728 2.577759 17 C 5.503982 3.704864 4.732336 12.233004 2.548678 18 C 1.377549 5.987597 7.752073 6.865792 4.443836 19 C 6.854861 5.240284 5.254491 14.232846 3.867949 20 C 6.839188 4.734384 5.279320 13.586544 3.844767 21 C 6.054664 2.198928 1.324370 12.283190 3.606467 22 C 2.315104 6.472205 7.941618 7.774973 4.817018 23 C 7.399202 5.388986 5.502117 14.505920 4.333054 24 C 2.454544 6.705430 8.599892 5.395734 5.555388 25 C 6.394989 1.323708 1.353515 11.737468 4.127373 26 C 3.745716 7.850291 9.628025 4.833140 6.832127 27 C 2.830271 6.556697 8.633573 4.833878 5.633352 28 C 4.880175 8.716566 10.560548 3.511127 7.934834 29 C 4.215861 7.566927 9.658591 3.511571 6.924839 30 C 5.073431 8.594281 10.579296 2.592002 7.980416 31 C 6.468026 9.728449 11.718377 1.163373 9.298787 32 H 3.329361 4.967036 6.102440 10.940235 2.143456 33 H 2.964280 2.734172 4.160177 9.470567 2.160796 34 H 4.069295 3.303493 3.919941 11.128697 2.194334 35 H 2.799659 5.292326 7.177635 9.320332 2.833498 36 H 4.064902 5.510160 6.986753 11.067542 2.768178 37 H 3.258746 6.387046 7.988408 10.138962 3.502342 38 H 3.790675 1.918035 4.052449 9.735718 1.934195 39 H 5.278761 3.547560 4.961017 11.534026 2.710216 40 H 7.585685 6.077936 5.812750 15.070690 4.730637 41 H 7.581332 5.308056 5.863095 13.997163 4.714216 42 H 6.408253 3.228129 2.153025 12.890025 4.016605 43 H 3.359195 7.333939 8.685254 7.747059 5.836953 44 H 7.096532 2.103214 2.150372 11.896253 4.961015 45 H 4.110776 8.231998 9.847082 5.633579 7.114103 46 H 2.448770 5.855474 8.014760 5.652752 4.867535 47 H 5.846808 9.645767 11.408684 3.494073 8.907325 48 H 4.844190 7.734354 9.888873 3.495066 7.260367 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910061 3.876049 2.487992 0.000000 16 C 3.158039 3.105313 1.395945 3.816923 4.490681 17 C 3.574137 3.638708 1.397078 3.634497 4.922509 18 C 3.676111 4.454737 5.914300 4.280855 2.220988 19 C 4.439018 4.407574 2.451902 4.836566 5.829146 20 C 4.748551 4.805074 2.442744 4.687705 6.175440 21 C 4.909778 2.534112 3.633826 6.128841 5.438503 22 C 3.914295 4.586419 6.197464 4.757158 2.438840 23 C 5.073919 5.089430 2.798059 5.179642 6.532025 24 C 4.942440 5.578930 7.052955 5.334129 3.584942 25 C 5.644358 3.478850 4.239353 6.574722 6.147072 26 C 6.173924 6.692823 8.339556 6.622315 4.732149 27 C 5.223012 5.861273 7.080234 5.364609 4.123104 28 C 7.365746 7.827411 9.446227 7.695308 5.979721 29 C 6.585776 7.126663 8.350219 6.638773 5.508794 30 C 7.548147 8.022568 9.456583 7.707650 6.309807 31 C 8.922525 9.346069 10.756604 9.013140 7.720206 32 H 1.094174 2.815655 2.634017 2.149812 2.107444 33 H 2.795789 1.092980 3.466874 4.149213 2.577143 34 H 2.767885 1.089831 2.828911 4.236839 3.132218 35 H 2.167270 4.189828 3.543722 1.090961 2.747685 36 H 2.172211 4.239967 2.697134 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718966 38 H 3.222796 2.410200 2.733633 3.786409 3.751431 39 H 3.765821 3.871016 2.130969 3.652402 4.951292 40 H 5.148228 5.092751 3.427749 5.610330 6.468226 41 H 5.633058 5.711793 3.427784 5.396660 7.033687 42 H 5.102965 2.873783 3.942854 6.408160 5.625382 43 H 4.948133 5.465981 7.199551 5.796263 3.498655 44 H 6.490794 4.461880 5.037058 7.289110 6.982486 45 H 6.362258 6.847393 8.599816 6.940607 4.864052 46 H 4.569759 5.288820 6.245829 4.588821 3.715521 47 H 8.305369 8.716473 10.424851 8.676502 6.876316 48 H 7.048096 7.574960 8.606558 6.958466 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825852 0.000000 19 C 1.385328 2.783653 8.006259 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780704 4.309386 6.825475 4.542743 4.997960 22 C 6.662410 7.301426 1.373774 8.015109 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923579 7.808571 1.470282 9.274595 9.176901 25 C 4.911549 4.343186 7.248865 5.584713 5.077658 26 C 9.128334 9.159858 2.511315 10.495032 10.526227 27 C 8.135607 7.601503 2.482541 9.435195 8.970640 28 C 10.326784 10.156990 3.780646 11.685570 11.535915 29 C 9.456850 8.770504 3.762592 10.739573 10.129422 30 C 10.480104 9.988380 4.273819 11.802698 11.361763 31 C 11.826346 11.206978 5.702428 13.134440 12.570557 32 H 2.737662 3.857592 4.307774 3.969228 4.824955 33 H 4.139918 4.492674 3.629310 5.471883 5.749298 34 H 2.893154 4.122407 4.795666 4.169476 5.116982 35 H 4.552608 3.846624 4.097759 5.571060 4.995228 36 H 3.350589 3.008891 5.347733 4.132572 3.848753 37 H 4.529783 4.636193 4.297514 5.491716 5.579580 38 H 4.023313 2.901060 4.937641 5.078278 4.221734 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656462 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713550 4.803093 7.100285 4.404017 5.371268 43 H 7.581158 8.341253 2.220492 8.922881 9.593643 44 H 5.797976 4.893555 7.951645 6.367806 5.534692 45 H 9.244462 9.545303 2.745951 10.615030 10.887070 46 H 7.382670 6.651792 2.670352 8.635565 8.007124 47 H 11.252828 11.182417 4.655924 12.621111 12.560763 48 H 9.802639 8.859446 4.629925 11.029766 10.183974 21 22 23 24 25 21 C 0.000000 22 C 6.877413 0.000000 23 C 5.077684 8.854582 0.000000 24 C 7.818439 2.538797 9.810919 0.000000 25 C 2.090848 7.664115 5.633175 7.941835 0.000000 26 C 8.836307 3.026368 11.107248 1.403722 9.031711 27 C 8.012932 3.777844 9.779401 1.403186 7.785549 28 C 9.878629 4.410260 12.213932 2.425888 9.860578 29 C 9.146583 4.959904 11.014485 2.426736 8.728122 30 C 10.024477 5.219503 12.177636 2.803734 9.726714 31 C 11.251651 6.624502 13.448948 4.232361 10.804385 32 H 4.950404 4.211526 4.843384 5.688449 6.038292 33 H 3.198679 3.825810 6.132202 4.658543 3.871195 34 H 2.647013 4.614403 5.108436 6.060762 4.137700 35 H 6.409802 4.870112 5.729250 4.901190 6.526825 36 H 6.153735 5.781044 4.317535 6.398685 6.581933 37 H 7.009681 4.633127 5.933631 5.357227 7.592941 38 H 3.677271 5.672011 5.125400 5.631680 3.139260 39 H 4.688478 7.286268 3.373036 7.433568 4.278384 40 H 5.056698 8.514595 2.162696 9.988512 6.335439 41 H 5.779975 9.440094 2.145456 9.849834 5.541084 42 H 1.081146 6.945640 5.174982 8.208228 3.150454 43 H 7.615731 1.080603 9.825932 2.949026 8.472649 44 H 3.136572 8.481979 6.223815 8.503479 1.081481 45 H 8.966184 2.728998 11.346211 2.165736 9.388146 46 H 7.435703 4.043636 8.881125 2.147223 7.105907 47 H 10.715444 5.069229 13.200446 3.408799 10.756783 48 H 9.492103 5.901959 11.172453 3.409934 8.851534 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810324 6.141202 8.078239 7.520689 8.394317 33 H 5.713513 5.001531 6.822987 6.236818 7.054098 34 H 7.069115 6.543728 8.293933 7.849625 8.644611 35 H 6.250628 4.675053 7.189156 5.864144 7.028522 36 H 7.703189 6.355258 8.761096 7.597313 8.719956 37 H 6.535860 5.526899 7.629424 6.781120 7.741282 38 H 6.938641 5.313881 7.798661 6.388967 7.563697 39 H 8.814430 7.047718 9.703767 8.124329 9.401520 40 H 11.150258 10.257130 12.389611 11.588962 12.596380 41 H 11.225216 9.512322 12.161998 10.593488 11.879505 42 H 9.158325 8.561578 10.280653 9.751025 10.556076 43 H 2.918302 4.324918 4.255249 5.325340 5.301184 44 H 9.591165 8.198551 10.307793 9.020074 10.049573 45 H 1.084885 3.405051 2.129970 3.874912 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373002 3.252748 0.000000 34 H 10.006992 2.606952 1.778978 0.000000 35 H 8.269746 3.059444 4.264341 4.748570 0.000000 36 H 9.998901 2.497141 4.716197 4.527710 1.776072 37 H 9.049522 2.474157 4.854295 4.877784 1.774177 38 H 8.732523 4.034367 2.600161 3.460763 3.491313 39 H 10.551427 4.317826 4.530159 4.581358 3.545447 40 H 13.954835 4.493961 6.149606 4.650794 6.440395 41 H 13.025446 5.804773 6.602338 6.116549 5.557054 42 H 11.829196 4.915046 3.581078 2.547074 6.845657 43 H 6.635594 5.143539 4.668217 5.397297 5.925753 44 H 11.030358 6.969231 4.766145 5.189907 7.121400 45 H 4.580939 6.844467 5.882301 7.062699 6.728448 46 H 4.596871 5.573627 4.553718 6.064175 3.795065 47 H 2.676000 8.956163 7.691991 9.118059 8.215936 48 H 2.676148 8.048902 6.751226 8.390907 6.068266 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989153 4.821375 0.000000 39 H 3.168935 4.710452 2.413392 0.000000 40 H 4.934389 6.134928 6.056881 4.951040 0.000000 41 H 4.520616 6.287829 4.769805 2.498790 4.300467 42 H 6.420545 7.187151 4.508542 5.358093 4.699649 43 H 6.815100 5.591652 6.668422 8.347602 9.354148 44 H 7.265826 8.338630 3.663345 4.662978 7.153758 45 H 8.025222 6.770137 7.443638 9.311938 11.181390 46 H 5.509677 4.888391 4.440037 6.042337 9.509532 47 H 9.753378 8.555264 8.815541 10.755957 13.287149 48 H 7.833317 7.177300 6.498309 8.107769 11.936798 41 42 43 44 45 41 H 0.000000 42 H 6.242998 0.000000 43 H 10.485621 7.610927 0.000000 44 H 5.809027 4.167619 9.292780 0.000000 45 H 11.658382 9.165772 2.251698 10.029663 0.000000 46 H 8.501136 8.045951 4.797907 7.495215 4.298277 47 H 13.209118 11.070194 4.702122 11.209945 2.451773 48 H 10.543315 10.184022 6.347929 9.027422 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306478 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740244 0.0623680 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5498288776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1314 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2770 1970. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000542 -0.000003226 -0.000002328 2 9 0.000000352 -0.000002428 -0.000000741 3 9 -0.000000195 0.000001400 -0.000000059 4 8 -0.000000349 0.000001531 0.000000580 5 7 -0.000000056 -0.000001056 0.000003106 6 7 0.000000186 -0.000000310 -0.000001508 7 7 -0.000000237 0.000000339 0.000003895 8 7 -0.000000099 -0.000001090 0.000005493 9 7 -0.000000284 0.000002599 -0.000000212 10 6 0.000000044 0.000000019 0.000000192 11 6 0.000000163 -0.000000373 -0.000001697 12 6 0.000000123 -0.000001387 0.000001389 13 6 -0.000000002 0.000000452 -0.000000048 14 6 0.000000005 0.000001126 -0.000002915 15 6 0.000000135 -0.000001134 -0.000001546 16 6 0.000000056 -0.000000872 -0.000000263 17 6 -0.000000221 0.000002023 0.000000493 18 6 0.000000158 -0.000001113 -0.000001649 19 6 0.000000172 -0.000000541 -0.000000334 20 6 -0.000000413 0.000002361 0.000000377 21 6 0.000000149 -0.000001980 0.000004031 22 6 0.000000505 -0.000002926 -0.000001921 23 6 -0.000000118 0.000001090 -0.000000115 24 6 0.000000118 -0.000000400 -0.000001309 25 6 -0.000000276 0.000000241 0.000005357 26 6 0.000000245 -0.000001344 -0.000001453 27 6 -0.000000115 0.000001269 -0.000000798 28 6 0.000000185 -0.000000538 -0.000001286 29 6 -0.000000145 0.000002080 -0.000000508 30 6 -0.000000084 0.000001156 -0.000000736 31 6 -0.000000455 0.000001869 -0.000000314 32 1 0.000000296 -0.000001421 -0.000002182 33 1 0.000000123 -0.000001539 0.000001485 34 1 0.000000326 -0.000002589 0.000000944 35 1 -0.000000184 0.000002127 -0.000002525 36 1 -0.000000099 0.000001608 -0.000002982 37 1 0.000000084 0.000000730 -0.000004227 38 1 -0.000000296 0.000001596 0.000001839 39 1 -0.000000432 0.000003033 0.000000699 40 1 0.000000218 -0.000001554 -0.000000748 41 1 -0.000000510 0.000003640 0.000000652 42 1 0.000000273 -0.000003161 0.000003632 43 1 0.000000609 -0.000003944 -0.000002111 44 1 -0.000000445 0.000001216 0.000006318 45 1 0.000000473 -0.000002657 -0.000001815 46 1 -0.000000267 0.000001992 -0.000000682 47 1 0.000000209 -0.000001298 -0.000001320 48 1 -0.000000466 0.000003384 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000001712 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 0.000000032 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 31 DE= 1.55D-11 DEPred=-5.66D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 4.18D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00016 0.00234 0.00275 0.00341 0.00499 Eigenvalues --- 0.00550 0.00988 0.01281 0.01372 0.01491 Eigenvalues --- 0.01794 0.01816 0.01883 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02155 0.02165 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02207 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02453 Eigenvalues --- 0.02473 0.02508 0.02940 0.03821 0.04667 Eigenvalues --- 0.04819 0.04915 0.05430 0.05589 0.05641 Eigenvalues --- 0.05694 0.05815 0.05878 0.06059 0.06781 Eigenvalues --- 0.06955 0.08007 0.08877 0.09324 0.12397 Eigenvalues --- 0.13912 0.15165 0.15625 0.15913 0.15998 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16060 0.16092 0.16328 0.16481 0.17207 Eigenvalues --- 0.17894 0.18716 0.19670 0.21374 0.22065 Eigenvalues --- 0.22543 0.22768 0.23100 0.23590 0.23953 Eigenvalues --- 0.24096 0.24500 0.24710 0.24944 0.25006 Eigenvalues --- 0.25091 0.25724 0.25851 0.26140 0.26541 Eigenvalues --- 0.27711 0.28243 0.29266 0.30540 0.31049 Eigenvalues --- 0.31830 0.32766 0.33660 0.34256 0.34445 Eigenvalues --- 0.34482 0.34530 0.34646 0.34838 0.35132 Eigenvalues --- 0.35399 0.35413 0.35437 0.35472 0.35498 Eigenvalues --- 0.35553 0.35617 0.35873 0.35984 0.36275 Eigenvalues --- 0.36758 0.41155 0.41421 0.41876 0.42453 Eigenvalues --- 0.42656 0.43074 0.44459 0.45477 0.45767 Eigenvalues --- 0.46439 0.46857 0.47102 0.47539 0.47549 Eigenvalues --- 0.47880 0.48373 0.49589 0.50282 0.51865 Eigenvalues --- 0.53005 0.53811 0.55245 0.56476 0.60988 Eigenvalues --- 0.64496 0.64970 1.26117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.29784050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58486 0.41514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 -0.00000 -0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R5 2.65667 0.00000 0.00000 -0.00000 0.00000 2.65667 R6 1.84691 0.00000 0.00000 -0.00000 0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 -0.00000 0.00000 -0.00000 2.55777 R15 2.19846 0.00000 -0.00000 0.00000 0.00000 2.19846 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 -0.00000 0.00000 -0.00000 0.00000 2.84569 R21 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 0.00000 -0.00000 0.00000 2.63795 R25 2.64009 -0.00000 -0.00000 0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 0.00000 -0.00000 2.06162 R27 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 0.00000 -0.00000 2.61789 R30 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 -0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 -0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 0.00000 0.00000 0.00000 0.00000 2.65265 R41 2.65164 -0.00000 0.00000 -0.00000 0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 0.00000 -0.00000 0.00000 -0.00000 2.61721 R44 2.05014 -0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61891 0.00000 -0.00000 0.00000 -0.00000 2.61891 R46 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 -0.00000 -0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 -0.00000 -0.00000 -0.00000 -0.00000 2.69972 A1 1.56310 0.00000 0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 2.09787 -0.00000 0.00000 -0.00000 0.00000 2.09787 A4 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 0.00000 -0.00000 0.00000 0.00000 2.27472 A6 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79174 -0.00000 0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93158 -0.00000 -0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 -0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90834 0.00000 0.00000 -0.00000 -0.00000 1.90834 A14 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92579 A15 1.94243 0.00000 -0.00000 0.00000 -0.00000 1.94243 A16 1.97246 -0.00000 0.00000 0.00000 0.00000 1.97246 A17 1.85453 0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A19 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A20 1.87162 -0.00000 -0.00000 0.00000 -0.00000 1.87162 A21 1.94723 0.00000 0.00000 0.00000 0.00000 1.94723 A22 1.89202 -0.00000 0.00000 -0.00000 0.00000 1.89202 A23 1.87701 -0.00000 -0.00000 0.00000 -0.00000 1.87701 A24 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A25 1.94520 0.00000 0.00000 -0.00000 -0.00000 1.94520 A26 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A27 2.14826 0.00000 -0.00000 0.00000 0.00000 2.14826 A28 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A29 2.02898 0.00000 0.00000 -0.00000 0.00000 2.02898 A30 1.92616 0.00000 -0.00000 0.00000 -0.00000 1.92616 A31 1.93090 -0.00000 -0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 -0.00000 0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 -0.00000 0.00000 -0.00000 -0.00000 1.89940 A34 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A35 1.89062 -0.00000 0.00000 -0.00000 0.00000 1.89062 A36 1.98163 0.00000 -0.00000 0.00000 0.00000 1.98163 A37 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A38 2.19310 -0.00000 -0.00000 0.00000 0.00000 2.19310 A39 2.08306 0.00000 0.00000 -0.00000 0.00000 2.08306 A40 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A41 2.15837 -0.00000 -0.00000 0.00000 -0.00000 2.15837 A42 2.13457 0.00000 -0.00000 0.00000 0.00000 2.13457 A43 2.05644 -0.00000 -0.00000 0.00000 0.00000 2.05644 A44 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07738 -0.00000 -0.00000 -0.00000 -0.00000 2.07738 A47 2.20588 0.00000 0.00000 0.00000 0.00000 2.20588 A48 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 A49 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A50 2.12400 -0.00000 -0.00000 -0.00000 -0.00000 2.12400 A51 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 A52 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A53 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A54 1.92718 0.00000 -0.00000 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2.07375 -0.00000 -0.00000 -0.00000 -0.00000 2.07375 A74 2.09867 0.00000 0.00000 -0.00000 0.00000 2.09868 A75 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A76 2.09858 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A77 2.09318 0.00000 -0.00000 0.00000 0.00000 2.09318 A78 2.09063 0.00000 0.00000 -0.00000 -0.00000 2.09063 A79 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09970 A80 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A81 2.09184 0.00000 -0.00000 0.00000 -0.00000 2.09184 A82 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A83 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A84 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 A85 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D1 0.00694 0.00000 0.00000 -0.00000 0.00000 0.00694 D2 3.12066 0.00000 0.00000 -0.00000 0.00000 3.12066 D3 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D4 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D5 -2.80360 -0.00000 -0.00001 0.00000 -0.00000 -2.80360 D6 -0.72433 -0.00000 -0.00001 0.00000 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-0.00000 3.14029 D116 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D118 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D120 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D121 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.682702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751006 -1.717889 2.564715 2 9 0 -3.568993 -1.136224 1.734986 3 9 0 -7.011165 -1.111540 -1.434087 4 8 0 -0.872853 0.284362 -1.260944 5 7 0 -2.126655 2.041247 0.724831 6 7 0 1.549204 -1.019201 0.232252 7 7 0 -1.818828 2.740845 -0.389675 8 7 0 -3.479233 3.763359 0.741511 9 7 0 8.655380 0.942101 -1.668791 10 6 0 -1.560498 -0.212001 -0.139702 11 6 0 -0.887462 -1.564362 0.258231 12 6 0 -1.435337 0.802079 1.022182 13 6 0 -3.037913 -0.458883 -0.475620 14 6 0 -0.806244 -2.517906 -0.937023 15 6 0 0.477590 -1.385501 0.868395 16 6 0 -3.968926 -0.904543 0.464202 17 6 0 -3.519236 -0.247353 -1.769996 18 6 0 2.651307 -0.970694 1.057271 19 6 0 -5.304496 -1.131177 0.174335 20 6 0 -4.851246 -0.460915 -2.112329 21 6 0 -3.117558 2.662629 1.383025 22 6 0 2.403741 -1.319070 2.362874 23 6 0 -5.722951 -0.899781 -1.127781 24 6 0 3.947353 -0.565846 0.493274 25 6 0 -2.660246 3.761310 -0.336106 26 6 0 5.116545 -0.541528 1.269699 27 6 0 4.026995 -0.191446 -0.856693 28 6 0 6.327441 -0.154966 0.719755 29 6 0 5.232955 0.196813 -1.418435 30 6 0 6.393144 0.217679 -0.631501 31 6 0 7.639986 0.616911 -1.203320 32 1 0 -1.528572 -2.012034 1.023596 33 1 0 -0.376911 1.026115 1.177579 34 1 0 -1.856321 0.404381 1.945404 35 1 0 -0.152236 -2.106361 -1.707154 36 1 0 -1.797656 -2.681919 -1.366920 37 1 0 -0.405883 -3.483765 -0.618059 38 1 0 -1.069499 1.239923 -1.319511 39 1 0 -2.815157 0.087497 -2.523271 40 1 0 -5.989614 -1.475615 0.939720 41 1 0 -5.211316 -0.293252 -3.121103 42 1 0 -3.531300 2.288454 2.309139 43 1 0 3.086901 -1.363086 3.198970 44 1 0 -2.673936 4.525959 -1.100780 45 1 0 5.087972 -0.829084 2.315391 46 1 0 3.125123 -0.209163 -1.457951 47 1 0 7.224548 -0.140598 1.329379 48 1 0 5.282645 0.484853 -2.463189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437250 0.000000 3 F 8.752678 4.678908 0.000000 4 O 4.613198 4.273504 6.297411 0.000000 5 N 5.079096 3.632778 6.201566 2.932911 0.000000 6 N 2.562356 5.335527 8.721532 3.129739 4.808421 7 N 5.934036 4.754885 6.549200 2.772776 1.351413 8 N 7.159824 5.000097 6.400969 4.786070 2.189844 9 N 9.352927 12.858478 15.802315 9.559613 11.099092 10 C 3.863240 2.898740 5.674008 1.405851 2.478926 11 C 2.833375 3.091071 6.369359 2.392882 3.841059 12 C 3.675560 2.969444 6.386317 2.407713 1.449785 13 C 5.018430 2.372260 4.139004 2.420048 2.919267 14 C 3.915001 4.084295 6.381691 2.821714 5.029028 15 C 1.750069 4.145836 7.839511 3.024272 4.306426 16 C 5.229862 1.352226 3.591875 3.738354 3.484189 17 C 6.259965 3.616278 3.612924 2.746852 3.660756 18 C 2.538076 6.259300 9.979482 4.401022 5.657847 19 C 6.536609 2.334015 2.345235 4.868597 4.523936 20 C 7.405401 4.111210 2.355541 4.136170 4.661940 21 C 5.962476 3.841738 6.110698 4.205404 1.342097 22 C 1.712112 6.008430 10.153838 5.141898 5.873619 23 C 7.497730 3.590386 1.340955 4.994334 5.001516 24 C 3.979285 7.639545 11.140091 5.199473 6.613935 25 C 7.076230 5.394542 6.624252 4.017371 2.090197 26 C 4.703065 8.718299 12.438517 6.554322 7.709186 27 C 4.976763 8.081365 11.091480 4.939466 6.734505 28 C 6.078094 9.996648 13.545201 7.480669 8.734707 29 C 6.294397 9.444329 12.313833 6.108466 7.884122 30 C 6.767270 10.328480 13.493942 7.293515 8.817710 31 C 8.191912 11.719571 14.754559 8.519527 10.056529 32 H 2.767318 2.331617 6.075354 3.304925 4.108048 33 H 3.275042 3.895613 7.443365 2.596642 2.072940 34 H 3.418440 2.313219 6.347550 3.355932 2.059663 35 H 4.383562 4.946082 6.936076 2.536524 5.197647 36 H 4.783595 3.892124 5.445299 3.108909 5.176095 37 H 3.819262 4.588358 7.065628 3.850992 5.940553 38 H 5.210576 4.606896 6.391079 0.977341 2.437013 39 H 6.470282 4.494276 4.497831 2.324817 3.852446 40 H 6.937958 2.570416 2.609804 5.841376 5.228474 41 H 8.361065 5.195136 2.599052 4.755638 5.454927 42 H 5.869774 3.472677 6.138498 4.881518 2.131706 43 H 2.446338 6.818772 11.113030 6.187453 6.700150 44 H 8.009477 6.395546 7.120677 4.610932 3.131479 45 H 4.434119 8.681835 12.669944 7.039983 7.925877 46 H 4.908617 7.474322 10.176403 4.033137 6.116376 47 H 6.776477 10.846950 14.533925 8.512242 9.621378 48 H 7.118121 9.929959 12.439666 6.275010 8.214838 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.958261 2.254343 0.000000 9 N 7.613042 10.704235 12.689283 0.000000 10 C 3.234219 2.974646 4.501285 10.393952 0.000000 11 C 2.497041 4.452194 5.944363 10.052940 1.562117 12 C 3.584485 2.428831 3.609081 10.444306 1.547254 13 C 4.675113 3.425173 4.416277 11.837209 1.535104 14 C 3.026790 5.383250 7.029697 10.100964 2.553786 15 C 1.298927 4.887024 6.494868 8.873066 2.558743 16 C 5.524193 4.317509 4.701703 12.935721 2.577759 17 C 5.503982 3.704861 4.732344 12.233001 2.548678 18 C 1.377549 5.987594 7.752063 6.865792 4.443835 19 C 6.854860 5.240281 5.254499 14.232841 3.867949 20 C 6.839188 4.734380 5.279329 13.586542 3.844767 21 C 6.054653 2.198928 1.324370 12.283154 3.606470 22 C 2.315104 6.472212 7.941617 7.774974 4.817020 23 C 7.399202 5.388982 5.502127 14.505917 4.333053 24 C 2.454544 6.705420 8.599874 5.395734 5.555384 25 C 6.394981 1.323708 1.353515 11.737436 4.127374 26 C 3.745716 7.850279 9.628002 4.833139 6.832123 27 C 2.830270 6.556682 8.633551 4.833878 5.633346 28 C 4.880175 8.716550 10.560520 3.511127 7.934828 29 C 4.215860 7.566907 9.658563 3.511571 6.924832 30 C 5.073431 8.594262 10.579265 2.592001 7.980409 31 C 6.468026 9.728426 11.718342 1.163373 9.298779 32 H 3.329362 4.967036 6.102444 10.940235 2.143456 33 H 2.964267 2.734174 4.160176 9.470542 2.160796 34 H 4.069285 3.303493 3.919941 11.128676 2.194334 35 H 2.799662 5.292323 7.177638 9.320338 2.833498 36 H 4.064905 5.510156 6.986758 11.067548 2.768177 37 H 3.258753 6.387044 7.988411 10.138976 3.502342 38 H 3.790674 1.918034 4.052451 9.735707 1.934195 39 H 5.278763 3.547557 4.961024 11.534025 2.710216 40 H 7.585684 6.077933 5.812757 15.070684 4.730638 41 H 7.581334 5.308052 5.863105 13.997163 4.714216 42 H 6.408241 3.228129 2.153025 12.889987 4.016609 43 H 3.359195 7.333948 8.685255 7.747061 5.836955 44 H 7.096525 2.103214 2.150372 11.896221 4.961015 45 H 4.110778 8.231990 9.847062 5.633578 7.114101 46 H 2.448768 5.855460 8.014742 5.652752 4.867529 47 H 5.846808 9.645751 11.408654 3.494073 8.907319 48 H 4.844189 7.734331 9.888843 3.495066 7.260359 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530155 0.000000 14 C 1.531168 3.905962 3.071289 0.000000 15 C 1.505874 2.910059 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395945 3.816927 4.490679 17 C 3.574137 3.638708 1.397078 3.634498 4.922510 18 C 3.676111 4.454730 5.914299 4.280857 2.220988 19 C 4.439019 4.407575 2.451902 4.836570 5.829144 20 C 4.748551 4.805075 2.442744 4.687707 6.175441 21 C 4.909780 2.534112 3.633832 6.128845 5.438501 22 C 3.914295 4.586420 6.197464 4.757156 2.438840 23 C 5.073919 5.089430 2.798059 5.179645 6.532025 24 C 4.942440 5.578917 7.052953 5.334133 3.584942 25 C 5.644359 3.478850 4.239354 6.574723 6.147073 26 C 6.173925 6.692809 8.339553 6.622320 4.732149 27 C 5.223011 5.861257 7.080231 5.364613 4.123103 28 C 7.365746 7.827395 9.446223 7.695314 5.979721 29 C 6.585776 7.126645 8.350215 6.638778 5.508793 30 C 7.548146 8.022550 9.456578 7.707656 6.309806 31 C 8.922525 9.346049 10.756598 9.013146 7.720206 32 H 1.094174 2.815658 2.634016 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149212 2.577142 34 H 2.767885 1.089831 2.828911 4.236840 3.132214 35 H 2.167270 4.189826 3.543726 1.090961 2.747685 36 H 2.172211 4.239967 2.697136 1.092981 3.442974 37 H 2.164234 4.703043 4.012204 1.093120 2.718967 38 H 3.222797 2.410201 2.733632 3.786407 3.751435 39 H 3.765820 3.871016 2.130968 3.652402 4.951293 40 H 5.148229 5.092752 3.427750 5.610335 6.468225 41 H 5.633058 5.711793 3.427784 5.396661 7.033687 42 H 5.102969 2.873783 3.942863 6.408166 5.625379 43 H 4.948133 5.465984 7.199551 5.796260 3.498655 44 H 6.490794 4.461880 5.037058 7.289110 6.982487 45 H 6.362260 6.847382 8.599814 6.940613 4.864054 46 H 4.569757 5.288806 6.245826 4.588824 3.715520 47 H 8.305369 8.716457 10.424847 8.676508 6.876317 48 H 7.048094 7.574941 8.606553 6.958471 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647074 6.825852 0.000000 19 C 1.385328 2.783653 8.006256 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780711 4.309394 6.825464 4.542751 4.997969 22 C 6.662408 7.301427 1.373774 8.015106 8.567304 23 C 2.368762 2.386308 8.654922 1.387139 1.386293 24 C 7.923575 7.808571 1.470283 9.274592 9.176902 25 C 4.911550 4.343188 7.248860 5.584714 5.077660 26 C 9.128329 9.159857 2.511315 10.495028 10.526227 27 C 8.135603 7.601503 2.482540 9.435192 8.970641 28 C 10.326778 10.156989 3.780646 11.685565 11.535915 29 C 9.456845 8.770502 3.762592 10.739569 10.129422 30 C 10.480098 9.988378 4.273819 11.802694 11.361763 31 C 11.826339 11.206976 5.702428 13.134435 12.570556 32 H 2.737661 3.857590 4.307774 3.969227 4.824952 33 H 4.139918 4.492674 3.629301 5.471883 5.749298 34 H 2.893154 4.122407 4.795657 4.169476 5.116982 35 H 4.552613 3.846629 4.097760 5.571066 4.995234 36 H 3.350595 3.008890 5.347734 4.132578 3.848754 37 H 4.529785 4.636193 4.297519 5.491718 5.579580 38 H 4.023312 2.901057 4.937643 5.078276 4.221731 39 H 3.352659 1.084100 6.619840 3.867694 2.148321 40 H 2.153002 3.867034 8.656459 1.083437 3.411818 41 H 3.843387 2.165810 8.929647 3.401576 1.084153 42 H 3.713561 4.803103 7.100271 4.404031 5.371282 43 H 7.581156 8.341254 2.220493 8.922878 9.593643 44 H 5.797975 4.893555 7.951641 6.367806 5.534692 45 H 9.244458 9.545303 2.745952 10.615026 10.887070 46 H 7.382666 6.651792 2.670351 8.635563 8.007125 47 H 11.252822 11.182415 4.655924 12.621106 12.560762 48 H 9.802633 8.859444 4.629924 11.029763 10.183974 21 22 23 24 25 21 C 0.000000 22 C 6.877411 0.000000 23 C 5.077694 8.854580 0.000000 24 C 7.818420 2.538798 9.810918 0.000000 25 C 2.090848 7.664119 5.633176 7.941822 0.000000 26 C 8.836284 3.026369 11.107246 1.403722 9.031694 27 C 8.012910 3.777845 9.779401 1.403186 7.785531 28 C 9.878602 4.410261 12.213929 2.425888 9.860556 29 C 9.146556 4.959905 11.014484 2.426737 8.728098 30 C 10.024448 5.219504 12.177634 2.803734 9.726688 31 C 11.251618 6.624502 13.448946 4.232361 10.804355 32 H 4.950408 4.211526 4.843382 5.688450 6.038293 33 H 3.198677 3.825813 6.132202 4.658528 3.871196 34 H 2.647013 4.614400 5.108437 6.060748 4.137700 35 H 6.409806 4.870110 5.729256 4.901194 6.526826 36 H 6.153741 5.781042 4.317539 6.398688 6.581932 37 H 7.009684 4.633125 5.933633 5.357236 7.592941 38 H 3.677273 5.672019 5.125398 5.631678 3.139260 39 H 4.688485 7.286271 3.373036 7.433569 4.278386 40 H 5.056706 8.514592 2.162696 9.988509 6.335440 41 H 5.779985 9.440096 2.145456 9.849836 5.541086 42 H 1.081146 6.945633 5.174997 8.208206 3.150454 43 H 7.615731 1.080603 9.825931 2.949027 8.472656 44 H 3.136572 8.481984 6.223815 8.503467 1.081481 45 H 8.966164 2.729000 11.346210 2.165737 9.388133 46 H 7.435684 4.043636 8.881125 2.147222 7.105891 47 H 10.715415 5.069230 13.200444 3.408799 10.756760 48 H 9.492075 5.901959 11.172452 3.409934 8.851507 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810325 6.141202 8.078240 7.520689 8.394317 33 H 5.713497 5.001511 6.822968 6.236796 7.054076 34 H 7.069100 6.543713 8.293916 7.849607 8.644592 35 H 6.250632 4.675057 7.189161 5.864149 7.028527 36 H 7.703194 6.355262 8.761101 7.597317 8.719961 37 H 6.535870 5.526909 7.629437 6.781132 7.741295 38 H 6.938639 5.313876 7.798656 6.388959 7.563689 39 H 8.814431 7.047719 9.703767 8.124329 9.401519 40 H 11.150254 10.257127 12.389605 11.588958 12.596375 41 H 11.225217 9.512325 12.161999 10.593490 11.879507 42 H 9.158299 8.561555 10.280623 9.750996 10.556044 43 H 2.918304 4.324919 4.255251 5.325341 5.301186 44 H 9.591151 8.198534 10.307772 9.020051 10.049549 45 H 1.084885 3.405051 2.129970 3.874912 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372979 3.252750 0.000000 34 H 10.006972 2.606954 1.778978 0.000000 35 H 8.269751 3.059443 4.264337 4.748570 0.000000 36 H 9.998907 2.497142 4.716196 4.527712 1.776072 37 H 9.049536 2.474156 4.854294 4.877785 1.774177 38 H 8.732513 4.034367 2.600163 3.460764 3.491312 39 H 10.551425 4.317824 4.530159 4.581358 3.545450 40 H 13.954830 4.493960 6.149606 4.650794 6.440401 41 H 13.025447 5.804770 6.602338 6.116550 5.557060 42 H 11.829161 4.915052 3.581074 2.547074 6.845662 43 H 6.635596 5.143538 4.668222 5.397297 5.925751 44 H 11.030329 6.969231 4.766146 5.189907 7.121399 45 H 4.580939 6.844469 5.882289 7.062686 6.728453 46 H 4.596871 5.573625 4.553699 6.064161 3.795068 47 H 2.675999 8.956164 7.691973 9.118041 8.215941 48 H 2.676148 8.048901 6.751203 8.390889 6.068271 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989148 4.821374 0.000000 39 H 3.168931 4.710451 2.413389 0.000000 40 H 4.934396 6.134931 6.056879 4.951040 0.000000 41 H 4.520616 6.287829 4.769801 2.498790 4.300467 42 H 6.420555 7.187157 4.508545 5.358102 4.699662 43 H 6.815098 5.591649 6.668432 8.347606 9.354143 44 H 7.265824 8.338630 3.663344 4.662978 7.153757 45 H 8.025228 6.770148 7.443638 9.311940 11.181385 46 H 5.509679 4.888399 4.440031 6.042338 9.509529 47 H 9.753384 8.555277 8.815536 10.755957 13.287143 48 H 7.833321 7.177311 6.498298 8.107769 11.936794 41 42 43 44 45 41 H 0.000000 42 H 6.243012 0.000000 43 H 10.485623 7.610921 0.000000 44 H 5.809027 4.167619 9.292789 0.000000 45 H 11.658384 9.165747 2.251701 10.029651 0.000000 46 H 8.501139 8.045932 4.797907 7.495200 4.298277 47 H 13.209118 11.070162 4.702124 11.209924 2.451772 48 H 10.543317 10.183993 6.347930 9.027396 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740240 0.0623682 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5499967191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1635 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1635 995. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000541 -0.000003220 -0.000002223 2 9 0.000000375 -0.000002427 -0.000000719 3 9 -0.000000172 0.000001396 -0.000000068 4 8 -0.000000283 0.000001545 0.000000638 5 7 -0.000000044 -0.000001058 0.000003073 6 7 0.000000171 -0.000000216 -0.000001483 7 7 -0.000000208 0.000000380 0.000003930 8 7 -0.000000119 -0.000001175 0.000005511 9 7 -0.000000346 0.000002575 -0.000000181 10 6 0.000000002 0.000000096 0.000000081 11 6 0.000000174 -0.000000420 -0.000001715 12 6 0.000000128 -0.000001381 0.000001367 13 6 -0.000000027 0.000000406 0.000000078 14 6 -0.000000018 0.000001123 -0.000002923 15 6 0.000000156 -0.000001135 -0.000001633 16 6 0.000000088 -0.000000848 -0.000000336 17 6 -0.000000283 0.000002025 0.000000415 18 6 0.000000222 -0.000001213 -0.000001615 19 6 0.000000133 -0.000000548 -0.000000379 20 6 -0.000000371 0.000002372 0.000000382 21 6 0.000000096 -0.000001970 0.000004043 22 6 0.000000512 -0.000002865 -0.000001977 23 6 -0.000000158 0.000001080 -0.000000067 24 6 0.000000124 -0.000000414 -0.000001286 25 6 -0.000000227 0.000000239 0.000005323 26 6 0.000000175 -0.000001369 -0.000001447 27 6 -0.000000154 0.000001265 -0.000000743 28 6 0.000000159 -0.000000581 -0.000001149 29 6 -0.000000304 0.000002076 -0.000000588 30 6 -0.000000165 0.000001117 -0.000000688 31 6 -0.000000147 0.000001968 -0.000000469 32 1 0.000000273 -0.000001406 -0.000002164 33 1 0.000000151 -0.000001549 0.000001485 34 1 0.000000312 -0.000002607 0.000000956 35 1 -0.000000180 0.000002132 -0.000002528 36 1 -0.000000090 0.000001606 -0.000002979 37 1 0.000000088 0.000000734 -0.000004228 38 1 -0.000000277 0.000001579 0.000001883 39 1 -0.000000450 0.000003025 0.000000717 40 1 0.000000231 -0.000001557 -0.000000737 41 1 -0.000000517 0.000003641 0.000000654 42 1 0.000000262 -0.000003170 0.000003617 43 1 0.000000632 -0.000003909 -0.000002144 44 1 -0.000000445 0.000001229 0.000006323 45 1 0.000000417 -0.000002677 -0.000001821 46 1 -0.000000242 0.000002010 -0.000000696 47 1 0.000000252 -0.000001303 -0.000001315 48 1 -0.000000446 0.000003399 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001712 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 0.000000021 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 DE= -2.09D-11 DEPred=-2.68D-12 R= 7.80D+00 Trust test= 7.80D+00 RLast= 3.37D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00204 0.00300 0.00344 0.00500 Eigenvalues --- 0.00547 0.00983 0.01227 0.01372 0.01490 Eigenvalues --- 0.01792 0.01813 0.01883 0.02050 0.02063 Eigenvalues --- 0.02124 0.02132 0.02156 0.02165 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02207 0.02228 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02456 Eigenvalues --- 0.02464 0.02507 0.02926 0.03817 0.04686 Eigenvalues --- 0.04815 0.04916 0.05437 0.05591 0.05657 Eigenvalues --- 0.05703 0.05824 0.05878 0.06078 0.06791 Eigenvalues --- 0.06967 0.07991 0.08918 0.09326 0.12378 Eigenvalues --- 0.14390 0.15087 0.15567 0.15880 0.15998 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16014 Eigenvalues --- 0.16058 0.16089 0.16284 0.16488 0.17183 Eigenvalues --- 0.17919 0.18618 0.19462 0.21666 0.22047 Eigenvalues --- 0.22583 0.22762 0.23158 0.23648 0.23930 Eigenvalues --- 0.24109 0.24521 0.24726 0.24945 0.25002 Eigenvalues --- 0.25083 0.25723 0.25857 0.26166 0.26519 Eigenvalues --- 0.27721 0.28339 0.29232 0.30460 0.31153 Eigenvalues --- 0.31898 0.32700 0.33610 0.34297 0.34446 Eigenvalues --- 0.34488 0.34534 0.34658 0.34831 0.35117 Eigenvalues --- 0.35399 0.35415 0.35432 0.35481 0.35497 Eigenvalues --- 0.35567 0.35633 0.35861 0.36038 0.36177 Eigenvalues --- 0.36813 0.41152 0.41614 0.41873 0.42408 Eigenvalues --- 0.42652 0.43103 0.44513 0.45661 0.45748 Eigenvalues --- 0.46449 0.46923 0.47092 0.47524 0.47545 Eigenvalues --- 0.47826 0.48365 0.49597 0.50589 0.51809 Eigenvalues --- 0.52996 0.53916 0.55236 0.56493 0.60949 Eigenvalues --- 0.64354 0.65227 1.25873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.84478510D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91490 0.08510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 -0.00000 0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 0.00000 0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 -0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06570 0.00000 -0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 -0.00000 -0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 0.00000 -0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 -0.00000 -0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 -0.00000 -0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R46 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64949 0.00000 0.00000 0.00000 0.00000 2.64949 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 0.00000 0.00000 0.00000 0.00000 2.69972 A1 1.56310 -0.00000 -0.00000 -0.00000 -0.00000 1.56310 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A4 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A5 2.27472 -0.00000 -0.00000 0.00000 0.00000 2.27472 A6 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79355 A8 1.79174 -0.00000 0.00000 0.00000 0.00000 1.79174 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93158 0.00000 0.00000 0.00000 0.00000 1.93158 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90834 -0.00000 0.00000 0.00000 0.00000 1.90834 A14 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A15 1.94243 0.00000 0.00000 0.00000 0.00000 1.94243 A16 1.97246 0.00000 -0.00000 -0.00000 -0.00000 1.97246 A17 1.85453 -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 0.000095 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.443430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751009 -1.717855 2.564723 2 9 0 -3.568999 -1.136239 1.734979 3 9 0 -7.011155 -1.111556 -1.434111 4 8 0 -0.872852 0.284380 -1.260930 5 7 0 -2.126674 2.041249 0.724846 6 7 0 1.549208 -1.019193 0.232252 7 7 0 -1.818838 2.740857 -0.389652 8 7 0 -3.479266 3.763350 0.741521 9 7 0 8.655396 0.942051 -1.668811 10 6 0 -1.560500 -0.211992 -0.139694 11 6 0 -0.887458 -1.564351 0.258237 12 6 0 -1.435351 0.802083 1.022195 13 6 0 -3.037912 -0.458881 -0.475620 14 6 0 -0.806237 -2.517893 -0.937019 15 6 0 0.477593 -1.385485 0.868399 16 6 0 -3.968927 -0.904553 0.464194 17 6 0 -3.519230 -0.247344 -1.769997 18 6 0 2.651311 -0.970680 1.057271 19 6 0 -5.304494 -1.131193 0.174319 20 6 0 -4.851237 -0.460912 -2.112338 21 6 0 -3.117591 2.662618 1.383031 22 6 0 2.403744 -1.319040 2.362878 23 6 0 -5.722944 -0.899791 -1.127797 24 6 0 3.947359 -0.565844 0.493270 25 6 0 -2.660266 3.761315 -0.336086 26 6 0 5.116550 -0.541522 1.269695 27 6 0 4.027004 -0.191460 -0.856702 28 6 0 6.327448 -0.154973 0.719747 29 6 0 5.232966 0.196785 -1.418448 30 6 0 6.393155 0.217655 -0.631513 31 6 0 7.639999 0.616873 -1.203336 32 1 0 -1.528566 -2.012027 1.023601 33 1 0 -0.376928 1.026125 1.177600 34 1 0 -1.856339 0.404378 1.945413 35 1 0 -0.152232 -2.106344 -1.707150 36 1 0 -1.797648 -2.681910 -1.366914 37 1 0 -0.405871 -3.483750 -0.618057 38 1 0 -1.069500 1.239941 -1.319491 39 1 0 -2.815150 0.087515 -2.523267 40 1 0 -5.989613 -1.475641 0.939698 41 1 0 -5.211304 -0.293245 -3.121113 42 1 0 -3.531341 2.288432 2.309137 43 1 0 3.086905 -1.363048 3.198975 44 1 0 -2.673951 4.525969 -1.100754 45 1 0 5.087974 -0.829065 2.315391 46 1 0 3.125132 -0.209181 -1.457960 47 1 0 7.224555 -0.140602 1.329372 48 1 0 5.282659 0.484812 -2.463205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437254 0.000000 3 F 8.752683 4.678908 0.000000 4 O 4.613187 4.273504 6.297412 0.000000 5 N 5.079082 3.632781 6.201566 2.932910 0.000000 6 N 2.562357 5.335535 8.721531 3.129740 4.808437 7 N 5.934017 4.754891 6.549208 2.772777 1.351413 8 N 7.159811 5.000099 6.400963 4.786067 2.189843 9 N 9.352927 12.858495 15.802316 9.559624 11.099138 10 C 3.863233 2.898741 5.674008 1.405850 2.478926 11 C 2.833376 3.091069 6.369359 2.392882 3.841059 12 C 3.675548 2.969445 6.386317 2.407713 1.449785 13 C 5.018429 2.372260 4.139004 2.420048 2.919267 14 C 3.915007 4.084286 6.381684 2.821718 5.029028 15 C 1.750069 4.145840 7.839512 3.024268 4.306428 16 C 5.229864 1.352226 3.591875 3.738354 3.484190 17 C 6.259964 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259310 9.979483 4.401018 5.657859 19 C 6.536614 2.334015 2.345235 4.868597 4.523937 20 C 7.405402 4.111210 2.355541 4.136170 4.661938 21 C 5.962466 3.841738 6.110689 4.205401 1.342097 22 C 1.712112 6.008439 10.153842 5.141889 5.873618 23 C 7.497733 3.590386 1.340955 4.994334 5.001515 24 C 3.979284 7.639557 11.140091 5.199474 6.613958 25 C 7.076213 5.394548 6.624256 4.017370 2.090197 26 C 4.703063 8.718311 12.438518 6.554320 7.709206 27 C 4.976763 8.081378 11.091480 4.939475 6.734541 28 C 6.078093 9.996662 13.545202 7.480671 8.734736 29 C 6.294397 9.444344 12.313833 6.108477 7.884165 30 C 6.767269 10.328496 13.493943 7.293523 8.817749 31 C 8.191912 11.719588 14.754560 8.519537 10.056572 32 H 2.767319 2.331615 6.075359 3.304925 4.108045 33 H 3.275023 3.895614 7.443365 2.596643 2.072939 34 H 3.418433 2.313220 6.347548 3.355932 2.059663 35 H 4.383568 4.946074 6.936064 2.536527 5.197649 36 H 4.783601 3.892110 5.445289 3.108916 5.176094 37 H 3.819273 4.588351 7.065623 3.850995 5.940553 38 H 5.210559 4.606899 6.391083 0.977341 2.437012 39 H 6.470278 4.494276 4.497831 2.324816 3.852442 40 H 6.937965 2.570416 2.609804 5.841376 5.228477 41 H 8.361066 5.195136 2.599052 4.755638 5.454924 42 H 5.869769 3.472673 6.138480 4.881513 2.131706 43 H 2.446338 6.818781 11.113035 6.187442 6.700146 44 H 8.009458 6.395553 7.120685 4.610932 3.131479 45 H 4.434116 8.681844 12.669945 7.039977 7.925887 46 H 4.908619 7.474335 10.176402 4.033150 6.116416 47 H 6.776475 10.846964 14.533927 8.512243 9.621404 48 H 7.118122 9.929975 12.439665 6.275026 8.214888 6 7 8 9 10 6 N 0.000000 7 N 5.086106 0.000000 8 N 6.958278 2.254343 0.000000 9 N 7.613043 10.704276 12.689344 0.000000 10 C 3.234224 2.974648 4.501282 10.393967 0.000000 11 C 2.497041 4.452195 5.944361 10.052941 1.562117 12 C 3.584502 2.428830 3.609081 10.444342 1.547254 13 C 4.675115 3.425179 4.416272 11.837219 1.535104 14 C 3.026784 5.383254 7.029694 10.100952 2.553786 15 C 1.298927 4.887022 6.494870 8.873067 2.558743 16 C 5.524197 4.317516 4.701701 12.935733 2.577759 17 C 5.503982 3.704866 4.732335 12.233005 2.548678 18 C 1.377549 5.987598 7.752078 6.865792 4.443837 19 C 6.854862 5.240289 5.254496 14.232849 3.867949 20 C 6.839187 4.734386 5.279319 13.586543 3.844767 21 C 6.054671 2.198928 1.324370 12.283213 3.606467 22 C 2.315104 6.472201 7.941618 7.774973 4.817018 23 C 7.399202 5.388990 5.502120 14.505920 4.333054 24 C 2.454544 6.705435 8.599902 5.395734 5.555391 25 C 6.394993 1.323708 1.353515 11.737487 4.127374 26 C 3.745716 7.850290 9.628029 4.833140 6.832128 27 C 2.830271 6.556714 8.633593 4.833878 5.633358 28 C 4.880175 8.716569 10.560557 3.511127 7.934836 29 C 4.215861 7.566945 9.658614 3.511571 6.924846 30 C 5.073431 8.594293 10.579313 2.592001 7.980421 31 C 6.468027 9.728464 11.718398 1.163373 9.298793 32 H 3.329361 4.967036 6.102441 10.940235 2.143456 33 H 2.964289 2.734171 4.160177 9.470586 2.160796 34 H 4.069303 3.303493 3.919941 11.128714 2.194334 35 H 2.799656 5.292328 7.177636 9.320326 2.833498 36 H 4.064900 5.510163 6.986753 11.067537 2.768178 37 H 3.258742 6.387047 7.988408 10.138952 3.502343 38 H 3.790676 1.918035 4.052449 9.735726 1.934195 39 H 5.278760 3.547558 4.961013 11.534025 2.710216 40 H 7.585687 6.077942 5.812757 15.070695 4.730638 41 H 7.581331 5.308057 5.863093 13.997160 4.714216 42 H 6.408262 3.228129 2.153025 12.890050 4.016604 43 H 3.359195 7.333934 8.685253 7.747058 5.836952 44 H 7.096535 2.103214 2.150372 11.896270 4.961016 45 H 4.110776 8.231990 9.847078 5.633579 7.114101 46 H 2.448770 5.855497 8.014786 5.652752 4.867544 47 H 5.846808 9.645767 11.408690 3.494073 8.907326 48 H 4.844190 7.734379 9.888903 3.495066 7.260376 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071285 0.000000 15 C 1.505874 2.910063 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816919 4.490682 17 C 3.574138 3.638706 1.397078 3.634498 4.922509 18 C 3.676110 4.454743 5.914301 4.280853 2.220987 19 C 4.439018 4.407575 2.451902 4.836562 5.829147 20 C 4.748552 4.805073 2.442744 4.687704 6.175440 21 C 4.909778 2.534112 3.633825 6.128840 5.438505 22 C 3.914295 4.586420 6.197465 4.757158 2.438840 23 C 5.073919 5.089429 2.798059 5.179639 6.532026 24 C 4.942440 5.578939 7.052957 5.334126 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147072 26 C 6.173924 6.692828 8.339557 6.622314 4.732149 27 C 5.223012 5.861289 7.080238 5.364602 4.123104 28 C 7.365746 7.827419 9.446229 7.695306 5.979721 29 C 6.585776 7.126680 8.350224 6.638766 5.508794 30 C 7.548147 8.022582 9.456586 7.707646 6.309807 31 C 8.922525 9.346084 10.756608 9.013135 7.720206 32 H 1.094174 2.815654 2.634019 2.149812 2.107444 33 H 2.795789 1.092980 3.466874 4.149215 2.577144 34 H 2.767885 1.089831 2.828910 4.236838 3.132221 35 H 2.167270 4.189829 3.543720 1.090961 2.747685 36 H 2.172211 4.239966 2.697132 1.092981 3.442974 37 H 2.164234 4.703044 4.012202 1.093120 2.718966 38 H 3.222796 2.410199 2.733635 3.786411 3.751429 39 H 3.765823 3.871014 2.130968 3.652405 4.951291 40 H 5.148228 5.092753 3.427750 5.610325 6.468228 41 H 5.633060 5.711791 3.427784 5.396660 7.033687 42 H 5.102965 2.873783 3.942851 6.408158 5.625385 43 H 4.948133 5.465982 7.199552 5.796263 3.498655 44 H 6.490795 4.461880 5.037061 7.289112 6.982484 45 H 6.362257 6.847392 8.599814 6.940608 4.864052 46 H 4.569759 5.288841 6.245835 4.588812 3.715522 47 H 8.305369 8.716478 10.424852 8.676501 6.876316 48 H 7.048096 7.574981 8.606564 6.958458 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647080 6.825851 0.000000 19 C 1.385328 2.783653 8.006261 0.000000 20 C 2.759313 1.391780 8.160546 2.425597 0.000000 21 C 3.780706 4.309383 6.825482 4.542745 4.997957 22 C 6.662412 7.301425 1.373774 8.015112 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923582 7.808570 1.470283 9.274597 9.176900 25 C 4.911554 4.343187 7.248867 5.584720 5.077660 26 C 9.128336 9.159856 2.511315 10.495033 10.526226 27 C 8.135612 7.601505 2.482541 9.435198 8.970640 28 C 10.326787 10.156989 3.780646 11.685572 11.535914 29 C 9.456855 8.770505 3.762592 10.739576 10.129422 30 C 10.480108 9.988380 4.273819 11.802701 11.361762 31 C 11.826351 11.206979 5.702428 13.134443 12.570556 32 H 2.737663 3.857595 4.307773 3.969230 4.824958 33 H 4.139918 4.492674 3.629317 5.471883 5.749297 34 H 2.893154 4.122405 4.795674 4.169476 5.116980 35 H 4.552604 3.846623 4.097757 5.571055 4.995225 36 H 3.350583 3.008892 5.347731 4.132565 3.848752 37 H 4.529779 4.636194 4.297512 5.491712 5.579579 38 H 4.023315 2.901060 4.937639 5.078280 4.221735 39 H 3.352659 1.084100 6.619836 3.867694 2.148321 40 H 2.153002 3.867034 8.656465 1.083437 3.411818 41 H 3.843387 2.165810 8.929643 3.401576 1.084153 42 H 3.713550 4.803088 7.100294 4.404016 5.371263 43 H 7.581161 8.341252 2.220492 8.922885 9.593643 44 H 5.797982 4.893558 7.951644 6.367814 5.534696 45 H 9.244463 9.545300 2.745951 10.615031 10.887068 46 H 7.382675 6.651794 2.670352 8.635569 8.007124 47 H 11.252831 11.182415 4.655924 12.621113 12.560761 48 H 9.802644 8.859449 4.629925 11.029770 10.183975 21 22 23 24 25 21 C 0.000000 22 C 6.877416 0.000000 23 C 5.077684 8.854583 0.000000 24 C 7.818450 2.538797 9.810919 0.000000 25 C 2.090848 7.664112 5.633180 7.941841 0.000000 26 C 8.836313 3.026368 11.107248 1.403722 9.031711 27 C 8.012952 3.777844 9.779402 1.403186 7.785567 28 C 9.878640 4.410260 12.213932 2.425888 9.860583 29 C 9.146607 4.959904 11.014486 2.426736 8.728143 30 C 10.024496 5.219503 12.177637 2.803734 9.726727 31 C 11.251672 6.624501 13.448949 4.232361 10.804402 32 H 4.950404 4.211527 4.843386 5.688449 6.038292 33 H 3.198679 3.825810 6.132202 4.658555 3.871194 34 H 2.647013 4.614408 5.108435 6.060773 4.137700 35 H 6.409803 4.870112 5.729246 4.901187 6.526827 36 H 6.153733 5.781044 4.317531 6.398682 6.581935 37 H 7.009680 4.633128 5.933628 5.357223 7.592942 38 H 3.677270 5.672006 5.125402 5.631681 3.139259 39 H 4.688474 7.286266 3.373036 7.433566 4.278382 40 H 5.056702 8.514600 2.162696 9.988516 6.335447 41 H 5.779971 9.440094 2.145456 9.849831 5.541085 42 H 1.081146 6.945645 5.174979 8.208242 3.150454 43 H 7.615734 1.080603 9.825935 2.949026 8.472645 44 H 3.136572 8.481973 6.223822 8.503483 1.081481 45 H 8.966183 2.728997 11.346211 2.165736 9.388138 46 H 7.435728 4.043637 8.881126 2.147222 7.105932 47 H 10.715452 5.069228 13.200446 3.408799 10.756783 48 H 9.492132 5.901959 11.172454 3.409933 8.851562 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810324 6.141202 8.078239 7.520689 8.394316 33 H 5.713519 5.001551 6.822996 6.236840 7.054115 34 H 7.069123 6.543745 8.293944 7.849643 8.644626 35 H 6.250627 4.675046 7.189154 5.864137 7.028517 36 H 7.703189 6.355252 8.761094 7.597307 8.719951 37 H 6.535859 5.526889 7.629421 6.781109 7.741274 38 H 6.938638 5.313890 7.798661 6.388977 7.563702 39 H 8.814426 7.047718 9.703764 8.124329 9.401518 40 H 11.150262 10.257133 12.389614 11.588966 12.596384 41 H 11.225213 9.512321 12.161995 10.593486 11.879503 42 H 9.158335 8.561600 10.280667 9.751049 10.556096 43 H 2.918302 4.324918 4.255248 5.325340 5.301183 44 H 9.591162 8.198567 10.307794 9.020094 10.049585 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.373020 3.252745 0.000000 34 H 10.007009 2.606950 1.778978 0.000000 35 H 8.269740 3.059444 4.264344 4.748571 0.000000 36 H 9.998896 2.497141 4.716198 4.527707 1.776072 37 H 9.049513 2.474157 4.854296 4.877784 1.774177 38 H 8.732530 4.034367 2.600161 3.460763 3.491315 39 H 10.551426 4.317829 4.530158 4.581355 3.545448 40 H 13.954839 4.493962 6.149607 4.650794 6.440389 41 H 13.025443 5.804776 6.602338 6.116547 5.557052 42 H 11.829220 4.915045 3.581078 2.547075 6.845656 43 H 6.635593 5.143539 4.668215 5.397302 5.925753 44 H 11.030373 6.969232 4.766144 5.189907 7.121402 45 H 4.580940 6.844467 5.882300 7.062702 6.728450 46 H 4.596871 5.573626 4.553744 6.064195 3.795054 47 H 2.676000 8.956163 7.691998 9.118067 8.215935 48 H 2.676148 8.048901 6.751252 8.390928 6.068257 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989156 4.821376 0.000000 39 H 3.168940 4.710455 2.413391 0.000000 40 H 4.934381 6.134923 6.056883 4.951040 0.000000 41 H 4.520617 6.287830 4.769805 2.498790 4.300467 42 H 6.420542 7.187150 4.508541 5.358087 4.699650 43 H 6.815101 5.591653 6.668416 8.347600 9.354153 44 H 7.265829 8.338632 3.663345 4.662977 7.153767 45 H 8.025223 6.770140 7.443630 9.311933 11.181392 46 H 5.509669 4.888376 4.440052 6.042339 9.509535 47 H 9.753377 8.555263 8.815539 10.755954 13.287152 48 H 7.833309 7.177285 6.498324 8.107771 11.936802 41 42 43 44 45 41 H 0.000000 42 H 6.242992 0.000000 43 H 10.485621 7.610933 0.000000 44 H 5.809030 4.167619 9.292774 0.000000 45 H 11.658379 9.165775 2.251697 10.029652 0.000000 46 H 8.501135 8.045976 4.797907 7.495239 4.298277 47 H 13.209114 11.070206 4.702121 11.209943 2.451773 48 H 10.543313 10.184051 6.347929 9.027450 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740243 0.0623679 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5494568774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1635 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1627 756. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003235 -0.000002266 2 9 0.000000370 -0.000002417 -0.000000730 3 9 -0.000000205 0.000001395 -0.000000072 4 8 -0.000000234 0.000001529 0.000000599 5 7 0.000000022 -0.000001081 0.000003111 6 7 0.000000150 -0.000000202 -0.000001496 7 7 -0.000000292 0.000000359 0.000003885 8 7 -0.000000081 -0.000001126 0.000005516 9 7 -0.000000283 0.000002608 -0.000000208 10 6 -0.000000042 0.000000005 0.000000172 11 6 0.000000100 -0.000000336 -0.000001758 12 6 0.000000115 -0.000001442 0.000001434 13 6 -0.000000031 0.000000436 0.000000013 14 6 -0.000000009 0.000001142 -0.000002921 15 6 0.000000181 -0.000001169 -0.000001598 16 6 0.000000099 -0.000000858 -0.000000298 17 6 -0.000000244 0.000002003 0.000000465 18 6 0.000000214 -0.000001219 -0.000001560 19 6 0.000000123 -0.000000541 -0.000000376 20 6 -0.000000387 0.000002372 0.000000368 21 6 0.000000116 -0.000001974 0.000004043 22 6 0.000000468 -0.000002908 -0.000001970 23 6 -0.000000121 0.000001107 -0.000000058 24 6 0.000000103 -0.000000434 -0.000001280 25 6 -0.000000254 0.000000270 0.000005303 26 6 0.000000274 -0.000001345 -0.000001451 27 6 -0.000000093 0.000001311 -0.000000876 28 6 0.000000167 -0.000000541 -0.000001295 29 6 -0.000000138 0.000002083 -0.000000488 30 6 -0.000000045 0.000001179 -0.000000750 31 6 -0.000000516 0.000001844 -0.000000297 32 1 0.000000279 -0.000001414 -0.000002177 33 1 0.000000133 -0.000001531 0.000001482 34 1 0.000000325 -0.000002590 0.000000950 35 1 -0.000000179 0.000002126 -0.000002531 36 1 -0.000000090 0.000001607 -0.000002974 37 1 0.000000091 0.000000736 -0.000004229 38 1 -0.000000300 0.000001587 0.000001860 39 1 -0.000000452 0.000003004 0.000000693 40 1 0.000000231 -0.000001548 -0.000000727 41 1 -0.000000514 0.000003640 0.000000639 42 1 0.000000290 -0.000003150 0.000003629 43 1 0.000000586 -0.000003931 -0.000002124 44 1 -0.000000457 0.000001223 0.000006311 45 1 0.000000498 -0.000002666 -0.000001817 46 1 -0.000000266 0.000001999 -0.000000678 47 1 0.000000202 -0.000001311 -0.000001309 48 1 -0.000000478 0.000003403 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006311 RMS 0.000001712 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 0.000000036 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 33 DE= 1.64D-11 DEPred=-3.44D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 4.59D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00012 0.00234 0.00272 0.00362 0.00499 Eigenvalues --- 0.00530 0.00989 0.01251 0.01375 0.01489 Eigenvalues --- 0.01793 0.01816 0.01885 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02155 0.02164 0.02173 Eigenvalues --- 0.02175 0.02186 0.02203 0.02207 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02282 0.02457 Eigenvalues --- 0.02481 0.02507 0.02938 0.03819 0.04676 Eigenvalues --- 0.04818 0.04891 0.05431 0.05593 0.05664 Eigenvalues --- 0.05712 0.05827 0.05882 0.06101 0.06781 Eigenvalues --- 0.06935 0.07969 0.08947 0.09334 0.12338 Eigenvalues --- 0.14632 0.14863 0.15488 0.15913 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16015 Eigenvalues --- 0.16059 0.16089 0.16288 0.16528 0.17234 Eigenvalues --- 0.17894 0.18643 0.19471 0.21723 0.22021 Eigenvalues --- 0.22598 0.22746 0.23158 0.23586 0.23965 Eigenvalues --- 0.24137 0.24550 0.24723 0.24948 0.25013 Eigenvalues --- 0.25092 0.25717 0.25856 0.26196 0.26552 Eigenvalues --- 0.27728 0.28334 0.29213 0.30423 0.31234 Eigenvalues --- 0.31962 0.32781 0.33967 0.34314 0.34450 Eigenvalues --- 0.34489 0.34542 0.34664 0.34847 0.35139 Eigenvalues --- 0.35400 0.35414 0.35420 0.35485 0.35497 Eigenvalues --- 0.35576 0.35659 0.35863 0.36041 0.36202 Eigenvalues --- 0.37059 0.41161 0.41787 0.41952 0.42382 Eigenvalues --- 0.42659 0.43162 0.44548 0.45676 0.45961 Eigenvalues --- 0.46463 0.46948 0.47054 0.47534 0.47554 Eigenvalues --- 0.47793 0.48370 0.49649 0.50805 0.51762 Eigenvalues --- 0.53035 0.54008 0.55240 0.56521 0.60947 Eigenvalues --- 0.64217 0.65877 1.25749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.64378483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24524873D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00021082 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 -0.00000 0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53620 -0.00000 0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 -0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50270 0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 0.00000 0.00000 0.00000 0.00000 2.19846 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90093 -0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 0.00000 0.00000 0.00000 0.00000 2.63796 R25 2.64009 -0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 -0.00000 0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65173 -0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64949 -0.00000 0.00000 0.00000 0.00000 2.64949 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69972 -0.00000 0.00000 -0.00000 -0.00000 2.69972 A1 1.56310 0.00000 0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 0.00000 -0.00000 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0.00000 0.00002 0.00002 0.00129 D104 -3.13746 -0.00000 0.00000 0.00004 0.00004 -3.13742 D105 3.14021 -0.00000 0.00000 -0.00002 -0.00002 3.14019 D106 -0.00006 -0.00000 0.00000 -0.00001 -0.00001 -0.00008 D107 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00092 D108 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D109 -0.00077 0.00000 0.00000 -0.00001 -0.00001 -0.00078 D110 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D111 3.13801 0.00000 0.00000 -0.00003 -0.00003 3.13798 D112 -0.00222 0.00000 0.00000 -0.00002 -0.00002 -0.00224 D113 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D114 -3.14093 0.00000 0.00000 0.00001 0.00001 -3.14092 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14010 D120 -0.00115 -0.00000 0.00000 -0.00001 -0.00001 -0.00116 D121 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D122 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001416 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-3.764030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751006 -1.717925 2.564748 2 9 0 -3.568992 -1.136145 1.735027 3 9 0 -7.011178 -1.111548 -1.434031 4 8 0 -0.872845 0.284271 -1.260980 5 7 0 -2.126602 2.041260 0.724731 6 7 0 1.549189 -1.019219 0.232285 7 7 0 -1.818774 2.740801 -0.389810 8 7 0 -3.479134 3.763409 0.741357 9 7 0 8.655303 0.942294 -1.668753 10 6 0 -1.560491 -0.212034 -0.139712 11 6 0 -0.887474 -1.564389 0.258273 12 6 0 -1.435306 0.802091 1.022129 13 6 0 -3.037912 -0.458908 -0.475612 14 6 0 -0.806265 -2.517978 -0.936947 15 6 0 0.477579 -1.385525 0.868433 16 6 0 -3.968928 -0.904513 0.464235 17 6 0 -3.519237 -0.247429 -1.769995 18 6 0 2.651297 -0.970722 1.057297 19 6 0 -5.304502 -1.131139 0.174384 20 6 0 -4.851252 -0.460986 -2.112313 21 6 0 -3.117478 2.662698 1.382914 22 6 0 2.403740 -1.319105 2.362900 23 6 0 -5.722959 -0.899794 -1.127740 24 6 0 3.947335 -0.565850 0.493297 25 6 0 -2.660165 3.761291 -0.336273 26 6 0 5.116597 -0.541865 1.269625 27 6 0 4.026892 -0.191082 -0.856574 28 6 0 6.327479 -0.155253 0.719685 29 6 0 5.232836 0.197228 -1.418311 30 6 0 6.393096 0.217773 -0.631470 31 6 0 7.639922 0.617058 -1.203285 32 1 0 -1.528592 -2.012025 1.023653 33 1 0 -0.376875 1.026113 1.177512 34 1 0 -1.856293 0.404437 1.945369 35 1 0 -0.152243 -2.106471 -1.707087 36 1 0 -1.797677 -2.681987 -1.366845 37 1 0 -0.405925 -3.483833 -0.617945 38 1 0 -1.069480 1.239832 -1.319585 39 1 0 -2.815156 0.087376 -2.523287 40 1 0 -5.989622 -1.475533 0.939787 41 1 0 -5.211325 -0.293363 -3.121093 42 1 0 -3.531215 2.288575 2.309052 43 1 0 3.086903 -1.363098 3.198996 44 1 0 -2.673847 4.525905 -1.100981 45 1 0 5.088094 -0.829745 2.315229 46 1 0 3.124964 -0.208551 -1.457756 47 1 0 7.224643 -0.141147 1.329231 48 1 0 5.282462 0.485561 -2.462987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437261 0.000000 3 F 8.752681 4.678907 0.000000 4 O 4.613229 4.273505 6.297411 0.000000 5 N 5.079150 3.632780 6.201575 2.932911 0.000000 6 N 2.562356 5.335511 8.721526 3.129725 4.808375 7 N 5.934090 4.754882 6.549202 2.772771 1.351413 8 N 7.159879 5.000108 6.401004 4.786073 2.189844 9 N 9.352925 12.858422 15.802278 9.559544 11.098918 10 C 3.863267 2.898742 5.674008 1.405851 2.478927 11 C 2.833376 3.091074 6.369357 2.392883 3.841059 12 C 3.675611 2.969444 6.386320 2.407714 1.449785 13 C 5.018447 2.372260 4.139003 2.420048 2.919272 14 C 3.914978 4.084308 6.381699 2.821707 5.029028 15 C 1.750068 4.145831 7.839508 3.024279 4.306422 16 C 5.229873 1.352226 3.591874 3.738355 3.484193 17 C 6.259979 3.616279 3.612924 2.746851 3.660763 18 C 2.538075 6.259288 9.979477 4.401022 5.657823 19 C 6.536615 2.334015 2.345234 4.868597 4.523941 20 C 7.405410 4.111211 2.355541 4.136170 4.661950 21 C 5.962530 3.841751 6.110729 4.205409 1.342097 22 C 1.712113 6.008430 10.153839 5.141920 5.873641 23 C 7.497736 3.590387 1.340955 4.994334 5.001524 24 C 3.979284 7.639522 11.140080 5.199455 6.613872 25 C 7.076286 5.394546 6.624269 4.017370 2.090197 26 C 4.703068 8.718327 12.438538 6.554379 7.709305 27 C 4.976758 8.081274 11.091424 4.939325 6.734194 28 C 6.078096 9.996660 13.545211 7.480700 8.734768 29 C 6.294392 9.444236 12.313774 6.108328 7.883807 30 C 6.767268 10.328436 13.493915 7.293463 8.817576 31 C 8.191910 11.719520 14.754527 8.519465 10.056371 32 H 2.767316 2.331620 6.075345 3.304924 4.108052 33 H 3.275100 3.895612 7.443368 2.596644 2.072940 34 H 3.418488 2.313217 6.347550 3.355932 2.059663 35 H 4.383537 4.946095 6.936095 2.536519 5.197645 36 H 4.783579 3.892146 5.445309 3.108892 5.176094 37 H 3.819222 4.588367 7.065628 3.850989 5.940552 38 H 5.210618 4.606895 6.391076 0.977341 2.437011 39 H 6.470296 4.494276 4.497832 2.324814 3.852453 40 H 6.937962 2.570416 2.609803 5.841377 5.228480 41 H 8.361074 5.195136 2.599053 4.755638 5.454938 42 H 5.869825 3.472699 6.138538 4.881525 2.131706 43 H 2.446341 6.818772 11.113030 6.187472 6.700170 44 H 8.009532 6.395548 7.120691 4.610929 3.131479 45 H 4.434123 8.681915 12.669993 7.040106 7.926171 46 H 4.908607 7.474178 10.176312 4.032874 6.115868 47 H 6.776482 10.846993 14.533956 8.512314 9.621544 48 H 7.118115 9.929828 12.439577 6.274802 8.214376 6 7 8 9 10 6 N 0.000000 7 N 5.086052 0.000000 8 N 6.958212 2.254343 0.000000 9 N 7.613037 10.704047 12.689046 0.000000 10 C 3.234198 2.974642 4.501291 10.393887 0.000000 11 C 2.497040 4.452190 5.944368 10.052934 1.562117 12 C 3.584443 2.428831 3.609082 10.444180 1.547254 13 C 4.675100 3.425171 4.416294 11.837155 1.535105 14 C 3.026805 5.383242 7.029706 10.101005 2.553785 15 C 1.298927 4.887022 6.494864 8.873062 2.558744 16 C 5.524180 4.317507 4.701722 12.935669 2.577760 17 C 5.503974 3.704862 4.732369 12.232952 2.548678 18 C 1.377548 5.987576 7.752033 6.865790 4.443827 19 C 6.854849 5.240280 5.254524 14.232794 3.867949 20 C 6.839182 4.734383 5.279361 13.586500 3.844768 21 C 6.054605 2.198928 1.324370 12.282949 3.606478 22 C 2.315105 6.472240 7.941635 7.774972 4.817033 23 C 7.399194 5.388983 5.502158 14.505875 4.333054 24 C 2.454542 6.705359 8.599794 5.395732 5.555361 25 C 6.394935 1.323709 1.353514 11.737209 4.127375 26 C 3.745710 7.850414 9.628139 4.833139 6.832169 27 C 2.830271 6.556342 8.633181 4.833877 5.633221 28 C 4.880169 8.716624 10.560589 3.511127 7.934851 29 C 4.215859 7.566557 9.658170 3.511570 6.924710 30 C 5.073426 8.594119 10.579089 2.592001 7.980357 31 C 6.468021 9.728256 11.718130 1.163373 9.298720 32 H 3.329364 4.967035 6.102454 10.940236 2.143456 33 H 2.964213 2.734178 4.160172 9.470401 2.160795 34 H 4.069246 3.303493 3.919942 11.128559 2.194334 35 H 2.799670 5.292315 7.177645 9.320370 2.833499 36 H 4.064914 5.510143 6.986770 11.067581 2.768173 37 H 3.258786 6.387038 7.988419 10.139066 3.502342 38 H 3.790652 1.918028 4.052451 9.735597 1.934194 39 H 5.278754 3.547557 4.961047 11.533974 2.710214 40 H 7.585674 6.077933 5.812782 15.070640 4.730639 41 H 7.581330 5.308056 5.863140 13.997125 4.714216 42 H 6.408195 3.228129 2.153024 12.889787 4.016621 43 H 3.359195 7.333975 8.685269 7.747057 5.836968 44 H 7.096480 2.103214 2.150372 11.895977 4.961015 45 H 4.110766 8.232306 9.847412 5.633580 7.114210 46 H 2.448773 5.854889 8.014155 5.652753 4.867313 47 H 5.846801 9.645938 11.408856 3.494072 8.907379 48 H 4.844191 7.733804 9.888259 3.495064 7.260182 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530156 0.000000 14 C 1.531169 3.905961 3.071294 0.000000 15 C 1.505874 2.910054 3.876049 2.487992 0.000000 16 C 3.158040 3.105315 1.395946 3.816938 4.490676 17 C 3.574134 3.638711 1.397077 3.634498 4.922510 18 C 3.676109 4.454709 5.914293 4.280859 2.220987 19 C 4.439018 4.407576 2.451901 4.836581 5.829141 20 C 4.748549 4.805078 2.442744 4.687710 6.175441 21 C 4.909786 2.534113 3.633851 6.128855 5.438496 22 C 3.914296 4.586438 6.197473 4.757145 2.438840 23 C 5.073918 5.089433 2.798059 5.179653 6.532023 24 C 4.942438 5.578866 7.052935 5.334146 3.584941 25 C 5.644359 3.478850 4.239361 6.574722 6.147070 26 C 6.173917 6.692900 8.339589 6.622257 4.732146 27 C 5.223011 5.861017 7.080135 5.364728 4.123101 28 C 7.365739 7.827439 9.446242 7.695271 5.979717 29 C 6.585774 7.126410 8.350118 6.638886 5.508791 30 C 7.548141 8.022449 9.456537 7.707687 6.309803 31 C 8.922519 9.345933 10.756549 9.013183 7.720202 32 H 1.094174 2.815662 2.634011 2.149813 2.107444 33 H 2.795785 1.092980 3.466875 4.149204 2.577134 34 H 2.767884 1.089831 2.828911 4.236841 3.132207 35 H 2.167269 4.189821 3.543738 1.090962 2.747679 36 H 2.172212 4.239966 2.697139 1.092981 3.442974 37 H 2.164234 4.703042 4.012204 1.093119 2.718969 38 H 3.222797 2.410202 2.733630 3.786401 3.751442 39 H 3.765816 3.871018 2.130967 3.652395 4.951294 40 H 5.148230 5.092754 3.427750 5.610348 6.468221 41 H 5.633055 5.711797 3.427784 5.396662 7.033688 42 H 5.102979 2.873785 3.942887 6.408183 5.625373 43 H 4.948135 5.466001 7.199559 5.796252 3.498656 44 H 6.490792 4.461880 5.037062 7.289106 6.982484 45 H 6.362246 6.847608 8.599900 6.940479 4.864047 46 H 4.569760 5.288411 6.245664 4.589037 3.715517 47 H 8.305360 8.716578 10.424896 8.676427 6.876313 48 H 7.048096 7.574604 8.606411 6.958638 6.138911 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647066 6.825850 0.000000 19 C 1.385327 2.783653 8.006248 0.000000 20 C 2.759314 1.391780 8.160546 2.425598 0.000000 21 C 3.780731 4.309418 6.825433 4.542776 4.997998 22 C 6.662411 7.301437 1.373774 8.015107 8.567311 23 C 2.368762 2.386307 8.654917 1.387139 1.386293 24 C 7.923557 7.808558 1.470283 9.274575 9.176891 25 C 4.911557 4.343201 7.248836 5.584725 5.077676 26 C 9.128359 9.159892 2.511315 10.495052 10.526256 27 C 8.135518 7.601419 2.482539 9.435120 8.970573 28 C 10.326792 10.157008 3.780646 11.685576 11.535931 29 C 9.456758 8.770416 3.762590 10.739494 10.129350 30 C 10.480058 9.988343 4.273817 11.802659 11.361733 31 C 11.826293 11.206933 5.702426 13.134393 12.570519 32 H 2.737658 3.857581 4.307774 3.969221 4.824943 33 H 4.139918 4.492677 3.629274 5.471884 5.749301 34 H 2.893153 4.122407 4.795634 4.169475 5.116983 35 H 4.552628 3.846641 4.097753 5.571084 4.995250 36 H 3.350612 3.008882 5.347734 4.132595 3.848752 37 H 4.529789 4.636188 4.297531 5.491722 5.579577 38 H 4.023310 2.901056 4.937642 5.078273 4.221730 39 H 3.352659 1.084100 6.619839 3.867693 2.148322 40 H 2.153002 3.867034 8.656450 1.083438 3.411818 41 H 3.843388 2.165811 8.929647 3.401576 1.084153 42 H 3.713590 4.803132 7.100237 4.404066 5.371317 43 H 7.581158 8.341263 2.220492 8.922878 9.593650 44 H 5.797980 4.893566 7.951619 6.367814 5.534706 45 H 9.244534 9.545381 2.745950 10.615088 10.887135 46 H 7.382527 6.651647 2.670348 8.635447 8.007009 47 H 11.252865 11.182462 4.655925 12.621142 12.560803 48 H 9.802507 8.859313 4.629924 11.029653 10.183864 21 22 23 24 25 21 C 0.000000 22 C 6.877426 0.000000 23 C 5.077723 8.854583 0.000000 24 C 7.818345 2.538798 9.810906 0.000000 25 C 2.090847 7.664144 5.633191 7.941750 0.000000 26 C 8.836405 3.026375 11.107271 1.403722 9.031838 27 C 8.012577 3.777839 9.779335 1.403186 7.785159 28 C 9.878660 4.410265 12.213942 2.425887 9.860634 29 C 9.146209 4.959900 11.014415 2.426736 8.727704 30 C 10.024291 5.219502 12.177604 2.803732 9.726520 31 C 11.251432 6.624501 13.448909 4.232359 10.804153 32 H 4.950420 4.211527 4.843373 5.688451 6.038297 33 H 3.198673 3.825835 6.132204 4.658464 3.871196 34 H 2.647014 4.614414 5.108437 6.060699 4.137700 35 H 6.409813 4.870091 5.729275 4.901198 6.526824 36 H 6.153756 5.781034 4.317549 6.398697 6.581929 37 H 7.009693 4.633109 5.933633 5.357271 7.592941 38 H 3.677274 5.672047 5.125395 5.631648 3.139257 39 H 4.688506 7.286282 3.373036 7.433557 4.278399 40 H 5.056731 8.514590 2.162695 9.988493 6.335450 41 H 5.780014 9.440103 2.145456 9.849828 5.541106 42 H 1.081146 6.945643 5.175035 8.208131 3.150454 43 H 7.615742 1.080603 9.825934 2.949026 8.472678 44 H 3.136572 8.482011 6.223827 8.503396 1.081481 45 H 8.966481 2.729010 11.346269 2.165735 9.388482 46 H 7.435157 4.043626 8.881018 2.147222 7.105286 47 H 10.715592 5.069237 13.200480 3.408799 10.756968 48 H 9.491568 5.901953 11.172349 3.409933 8.850912 26 27 28 29 30 26 C 0.000000 27 C 2.414793 0.000000 28 C 1.384968 2.789010 0.000000 29 C 2.790120 1.385870 2.427655 0.000000 30 C 2.412604 2.411795 1.403237 1.402049 0.000000 31 C 3.718273 3.718506 2.452913 2.452867 1.428628 32 H 6.810317 6.141212 8.078233 7.520698 8.394317 33 H 5.713605 5.001223 6.823019 6.236522 7.053959 34 H 7.069181 6.543500 8.293955 7.849397 8.644499 35 H 6.250558 4.675174 7.189107 5.864256 7.028550 36 H 7.703134 6.355358 8.761058 7.597410 8.719985 37 H 6.535774 5.527116 7.629379 6.781329 7.741366 38 H 6.938732 5.313652 7.798710 6.388737 7.563607 39 H 8.814468 7.047631 9.703789 8.124237 9.401483 40 H 11.150275 10.257059 12.389615 11.588888 12.596342 41 H 11.225246 9.512264 12.162016 10.593425 11.879481 42 H 9.158409 8.561242 10.280672 9.750669 10.555891 43 H 2.918314 4.324910 4.255256 5.325333 5.301182 44 H 9.591303 8.198146 10.307857 9.019633 10.049373 45 H 1.084885 3.405051 2.129971 3.874912 3.388711 46 H 3.393568 1.084066 3.873008 2.146937 3.397821 47 H 2.146622 3.873738 1.084735 3.410393 2.159779 48 H 3.874985 2.148224 3.410587 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372846 3.252754 0.000000 34 H 10.006865 2.606960 1.778978 0.000000 35 H 8.269780 3.059443 4.264323 4.748566 0.000000 36 H 9.998936 2.497146 4.716189 4.527716 1.776073 37 H 9.049618 2.474155 4.854289 4.877785 1.774178 38 H 8.732414 4.034368 2.600168 3.460764 3.491307 39 H 10.551381 4.317814 4.530161 4.581357 3.545456 40 H 13.954790 4.493956 6.149607 4.650794 6.440420 41 H 13.025414 5.804760 6.602343 6.116551 5.557076 42 H 11.828980 4.915070 3.581069 2.547077 6.845674 43 H 6.635592 5.143542 4.668241 5.397309 5.925733 44 H 11.030112 6.969233 4.766147 5.189907 7.121395 45 H 4.580940 6.844449 5.882558 7.062897 6.728312 46 H 4.596872 5.573642 4.553231 6.063822 3.795307 47 H 2.675998 8.956154 7.692112 9.118152 8.215849 48 H 2.676147 8.048916 6.750817 8.390591 6.068446 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989131 4.821370 0.000000 39 H 3.168911 4.710442 2.413387 0.000000 40 H 4.934419 6.134938 6.056877 4.951040 0.000000 41 H 4.520609 6.287823 4.769800 2.498791 4.300467 42 H 6.420581 7.187172 4.508548 5.358126 4.699698 43 H 6.815093 5.591637 6.668459 8.347617 9.354142 44 H 7.265815 8.338627 3.663340 4.662989 7.153765 45 H 8.025105 6.769928 7.443839 9.312020 11.181443 46 H 5.509859 4.888756 4.439624 6.042182 9.509423 47 H 9.753304 8.555151 8.815657 10.756007 13.287176 48 H 7.833470 7.177605 6.497958 8.107627 11.936693 41 42 43 44 45 41 H 0.000000 42 H 6.243048 0.000000 43 H 10.485630 7.610926 0.000000 44 H 5.809044 4.167619 9.292814 0.000000 45 H 11.658445 9.166048 2.251727 10.030015 0.000000 46 H 8.501035 8.045445 4.797892 7.494569 4.298276 47 H 13.209158 11.070324 4.702136 11.210148 2.451776 48 H 10.543215 10.183521 6.347919 9.026754 4.959754 46 47 48 46 H 0.000000 47 H 4.957742 0.000000 48 H 2.479330 4.306478 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740218 0.0623692 0.0595102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5521289800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000001 0.000009 0.000001 Rot= 1.000000 0.000003 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3368 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3092 354. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 5 cycles NFock= 5 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 0.000000846 -0.000003166 -0.000001901 2 9 0.000000383 -0.000002387 -0.000000716 3 9 -0.000000364 0.000001408 -0.000000162 4 8 -0.000000409 0.000001718 0.000000729 5 7 0.000000085 -0.000000711 0.000002844 6 7 -0.000000132 -0.000000290 -0.000001432 7 7 -0.000000623 0.000000501 0.000004293 8 7 -0.000000267 -0.000000893 0.000005373 9 7 -0.000000314 0.000002555 -0.000000120 10 6 -0.000000089 -0.000000003 -0.000000015 11 6 0.000000295 -0.000000414 -0.000001743 12 6 0.000000059 -0.000001582 0.000001336 13 6 0.000000104 0.000000340 0.000000576 14 6 -0.000000072 0.000001334 -0.000002704 15 6 0.000000119 -0.000001061 -0.000002167 16 6 0.000000540 -0.000000728 -0.000000545 17 6 -0.000000363 0.000002081 0.000000327 18 6 0.000000797 -0.000001069 -0.000001375 19 6 -0.000000397 -0.000000573 -0.000000737 20 6 -0.000000180 0.000002455 0.000000251 21 6 0.000000200 -0.000002402 0.000004174 22 6 0.000000234 -0.000002943 -0.000002256 23 6 0.000000056 0.000000953 0.000000431 24 6 -0.000000182 -0.000000468 -0.000001353 25 6 0.000000177 0.000000123 0.000004949 26 6 -0.000000045 -0.000001394 -0.000001524 27 6 -0.000000144 0.000001146 -0.000000289 28 6 0.000000285 -0.000000476 -0.000001366 29 6 -0.000000300 0.000002125 -0.000000815 30 6 -0.000000215 0.000001000 -0.000000313 31 6 0.000000030 0.000002085 -0.000000738 32 1 0.000000226 -0.000001473 -0.000002175 33 1 0.000000141 -0.000001561 0.000001486 34 1 0.000000325 -0.000002616 0.000001023 35 1 -0.000000193 0.000002069 -0.000002566 36 1 -0.000000139 0.000001544 -0.000003033 37 1 0.000000155 0.000000664 -0.000004262 38 1 -0.000000182 0.000001518 0.000001846 39 1 -0.000000558 0.000003023 0.000000650 40 1 0.000000316 -0.000001542 -0.000000691 41 1 -0.000000468 0.000003640 0.000000700 42 1 0.000000247 -0.000003260 0.000003760 43 1 0.000000535 -0.000003972 -0.000002082 44 1 -0.000000493 0.000001273 0.000006365 45 1 0.000000504 -0.000002643 -0.000001816 46 1 -0.000000298 0.000002004 -0.000000766 47 1 0.000000196 -0.000001306 -0.000001324 48 1 -0.000000426 0.000003377 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000096 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 34 DE= -1.09D-11 DEPred=-3.76D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 6.35D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00016 0.00227 0.00268 0.00336 0.00494 Eigenvalues --- 0.00560 0.00987 0.01246 0.01376 0.01490 Eigenvalues --- 0.01796 0.01834 0.01887 0.02049 0.02063 Eigenvalues --- 0.02125 0.02132 0.02158 0.02166 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02207 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02282 0.02460 Eigenvalues --- 0.02479 0.02508 0.02925 0.03822 0.04688 Eigenvalues --- 0.04828 0.04915 0.05440 0.05589 0.05668 Eigenvalues --- 0.05729 0.05843 0.05918 0.06126 0.06783 Eigenvalues --- 0.07020 0.08004 0.08894 0.09332 0.12405 Eigenvalues --- 0.13845 0.15173 0.15580 0.15899 0.15999 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16017 Eigenvalues --- 0.16060 0.16092 0.16318 0.16518 0.17263 Eigenvalues --- 0.17931 0.18719 0.19741 0.21180 0.22002 Eigenvalues --- 0.22514 0.22735 0.23171 0.23690 0.23926 Eigenvalues --- 0.24109 0.24533 0.24717 0.24951 0.25020 Eigenvalues --- 0.25102 0.25753 0.25835 0.26146 0.26567 Eigenvalues --- 0.27729 0.28336 0.29275 0.30543 0.31282 Eigenvalues --- 0.31890 0.32715 0.33765 0.34326 0.34445 Eigenvalues --- 0.34494 0.34534 0.34679 0.34853 0.35139 Eigenvalues --- 0.35399 0.35413 0.35441 0.35476 0.35500 Eigenvalues --- 0.35558 0.35619 0.35872 0.36009 0.36221 Eigenvalues --- 0.37122 0.41157 0.41410 0.41896 0.42450 Eigenvalues --- 0.42673 0.43178 0.44453 0.45556 0.45812 Eigenvalues --- 0.46480 0.46931 0.47160 0.47543 0.47569 Eigenvalues --- 0.47854 0.48396 0.49664 0.50861 0.51935 Eigenvalues --- 0.53009 0.53974 0.55320 0.56518 0.60946 Eigenvalues --- 0.64238 0.65450 1.25924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-9.02400837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35178 0.64822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012806 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 -0.00000 0.00000 -0.00000 0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 0.00000 -0.00000 0.00000 0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 0.00000 0.00000 2.19846 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63796 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 0.00000 -0.00000 2.06162 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 -0.00000 -0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 -0.00000 -0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04204 -0.00000 -0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 0.00000 -0.00000 0.00000 2.65265 R41 2.65164 -0.00000 -0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R46 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.65173 -0.00000 -0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 0.00000 -0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 0.00000 0.00000 -0.00000 0.00000 2.69972 A1 1.56310 0.00000 -0.00000 0.00000 -0.00000 1.56310 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A4 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A5 2.27472 -0.00000 -0.00000 -0.00000 -0.00000 2.27472 A6 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79174 -0.00000 0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93158 0.00000 0.00000 -0.00000 0.00000 1.93158 A12 1.91905 -0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90834 0.00000 0.00000 -0.00000 0.00000 1.90834 A14 1.92579 -0.00000 -0.00000 0.00000 -0.00000 1.92579 A15 1.94242 0.00000 0.00000 0.00000 0.00000 1.94243 A16 1.97246 -0.00000 -0.00000 0.00000 -0.00000 1.97246 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92003 -0.00000 0.00000 0.00000 0.00000 1.92003 A19 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A20 1.87162 0.00000 0.00000 -0.00000 -0.00000 1.87162 A21 1.94723 -0.00000 -0.00000 0.00000 -0.00000 1.94723 A22 1.89202 0.00000 -0.00000 0.00000 -0.00000 1.89202 A23 1.87701 0.00000 -0.00000 0.00000 -0.00000 1.87701 A24 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A25 1.94520 -0.00000 0.00000 0.00000 0.00000 1.94520 A26 1.90544 -0.00000 -0.00000 -0.00000 -0.00000 1.90544 A27 2.14826 0.00000 0.00000 0.00000 0.00000 2.14826 A28 2.10594 0.00000 0.00000 -0.00000 0.00000 2.10594 A29 2.02898 -0.00000 -0.00000 -0.00000 -0.00000 2.02898 A30 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A31 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A32 1.91974 0.00000 0.00000 0.00000 0.00000 1.91974 A33 1.89940 -0.00000 -0.00000 -0.00000 -0.00000 1.89940 A34 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.98163 -0.00000 -0.00000 -0.00000 -0.00000 1.98163 A37 2.10809 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A38 2.19309 0.00000 0.00000 0.00000 0.00000 2.19309 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04176 0.00000 -0.00000 -0.00000 -0.00000 2.04176 A41 2.15837 0.00000 0.00000 0.00000 0.00000 2.15837 A42 2.13457 -0.00000 -0.00000 0.00000 -0.00000 2.13457 A43 2.05643 0.00000 0.00000 0.00000 0.00000 2.05644 A44 2.09215 -0.00000 -0.00000 -0.00000 -0.00000 2.09215 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07738 -0.00000 0.00000 -0.00000 0.00000 2.07738 A47 2.20588 0.00000 -0.00000 0.00000 0.00000 2.20588 A48 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 A49 2.11045 -0.00000 -0.00000 -0.00000 -0.00000 2.11045 A50 2.12399 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12116 -0.00000 -0.00000 -0.00000 -0.00000 2.12116 A53 2.09548 0.00000 -0.00000 0.00000 0.00000 2.09548 A54 1.92718 -0.00000 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2.11076 A73 2.07375 -0.00000 0.00000 -0.00000 0.00000 2.07375 A74 2.09868 -0.00000 -0.00000 -0.00000 -0.00000 2.09868 A75 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A76 2.09858 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A77 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09318 A78 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A79 2.09970 0.00000 -0.00000 -0.00000 -0.00000 2.09970 A80 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.09184 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A82 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A83 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D1 0.00693 -0.00000 0.00000 -0.00000 0.00000 0.00694 D2 3.12065 0.00000 0.00000 0.00000 0.00000 3.12066 D3 -0.00377 0.00000 0.00000 0.00000 0.00000 -0.00377 D4 3.13858 0.00000 0.00002 0.00000 0.00002 3.13860 D5 -2.80360 0.00000 0.00001 -0.00000 0.00000 -2.80360 D6 -0.72434 0.00000 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000860 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-5.844227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717913 2.564725 2 9 0 -3.568992 -1.136192 1.735002 3 9 0 -7.011171 -1.111537 -1.434063 4 8 0 -0.872850 0.284326 -1.260958 5 7 0 -2.126631 2.041251 0.724794 6 7 0 1.549197 -1.019208 0.232264 7 7 0 -1.818802 2.740829 -0.389724 8 7 0 -3.479192 3.763377 0.741452 9 7 0 8.655349 0.942181 -1.668775 10 6 0 -1.560495 -0.212014 -0.139706 11 6 0 -0.887467 -1.564374 0.258245 12 6 0 -1.435323 0.802081 1.022162 13 6 0 -3.037912 -0.458892 -0.475616 14 6 0 -0.806254 -2.517935 -0.936996 15 6 0 0.477585 -1.385514 0.868408 16 6 0 -3.968927 -0.904530 0.464215 17 6 0 -3.519237 -0.247380 -1.769995 18 6 0 2.651303 -0.970708 1.057280 19 6 0 -5.304499 -1.131159 0.174355 20 6 0 -4.851249 -0.460938 -2.112322 21 6 0 -3.117526 2.662653 1.382981 22 6 0 2.403741 -1.319092 2.362882 23 6 0 -5.722955 -0.899782 -1.127764 24 6 0 3.947345 -0.565848 0.493283 25 6 0 -2.660210 3.761303 -0.336168 26 6 0 5.116561 -0.541643 1.269674 27 6 0 4.026957 -0.191318 -0.856650 28 6 0 6.327451 -0.155060 0.719731 29 6 0 5.232910 0.196962 -1.418390 30 6 0 6.393124 0.217719 -0.631489 31 6 0 7.639960 0.616973 -1.203306 32 1 0 -1.528581 -2.012033 1.023616 33 1 0 -0.376895 1.026111 1.177554 34 1 0 -1.856308 0.404400 1.945391 35 1 0 -0.152242 -2.106405 -1.707131 36 1 0 -1.797666 -2.681947 -1.366892 37 1 0 -0.405900 -3.483792 -0.618018 38 1 0 -1.069489 1.239888 -1.319538 39 1 0 -2.815158 0.087452 -2.523277 40 1 0 -5.989617 -1.475579 0.939747 41 1 0 -5.211321 -0.293290 -3.121098 42 1 0 -3.531267 2.288496 2.309103 43 1 0 3.086902 -1.363103 3.198978 44 1 0 -2.673894 4.525940 -1.100854 45 1 0 5.088014 -0.829313 2.315335 46 1 0 3.125065 -0.208950 -1.457882 47 1 0 7.224578 -0.140782 1.329329 48 1 0 5.282577 0.485106 -2.463117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437255 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613212 4.273504 6.297411 0.000000 5 N 5.079120 3.632778 6.201569 2.932910 0.000000 6 N 2.562356 5.335520 8.721530 3.129733 4.808400 7 N 5.934059 4.754884 6.549203 2.772774 1.351413 8 N 7.159849 5.000099 6.400979 4.786069 2.189844 9 N 9.352927 12.858454 15.802300 9.559585 11.099019 10 C 3.863252 2.898741 5.674008 1.405851 2.478927 11 C 2.833375 3.091073 6.369358 2.392883 3.841059 12 C 3.675583 2.969443 6.386318 2.407713 1.449785 13 C 5.018437 2.372260 4.139004 2.420048 2.919269 14 C 3.914990 4.084300 6.381694 2.821712 5.029028 15 C 1.750068 4.145834 7.839510 3.024276 4.306424 16 C 5.229866 1.352226 3.591875 3.738354 3.484190 17 C 6.259971 3.616278 3.612924 2.746851 3.660759 18 C 2.538076 6.259294 9.979480 4.401022 5.657835 19 C 6.536612 2.334015 2.345234 4.868597 4.523938 20 C 7.405404 4.111210 2.355541 4.136169 4.661944 21 C 5.962501 3.841740 6.110705 4.205404 1.342097 22 C 1.712112 6.008429 10.153838 5.141908 5.873628 23 C 7.497732 3.590386 1.340955 4.994334 5.001519 24 C 3.979284 7.639535 11.140086 5.199465 6.613906 25 C 7.076255 5.394543 6.624259 4.017369 2.090197 26 C 4.703066 8.718306 12.438523 6.554340 7.709220 27 C 4.976761 8.081330 11.091460 4.939414 6.734387 28 C 6.078095 9.996649 13.545203 7.480677 8.734719 29 C 6.294395 9.444293 12.313811 6.108414 7.884002 30 C 6.767269 10.328461 13.493931 7.293493 8.817653 31 C 8.191912 11.719550 14.754546 8.519501 10.056462 32 H 2.767317 2.331619 6.075350 3.304925 4.108049 33 H 3.275068 3.895612 7.443366 2.596643 2.072940 34 H 3.418462 2.313217 6.347549 3.355932 2.059663 35 H 4.383553 4.946087 6.936082 2.536522 5.197646 36 H 4.783587 3.892133 5.445304 3.108904 5.176096 37 H 3.819242 4.588364 7.065630 3.850991 5.940552 38 H 5.210594 4.606896 6.391080 0.977341 2.437012 39 H 6.470289 4.494276 4.497831 2.324816 3.852449 40 H 6.937960 2.570416 2.609804 5.841376 5.228476 41 H 8.361069 5.195136 2.599053 4.755637 5.454931 42 H 5.869798 3.472680 6.138506 4.881518 2.131706 43 H 2.446338 6.818771 11.113030 6.187462 6.700160 44 H 8.009501 6.395547 7.120684 4.610930 3.131479 45 H 4.434122 8.681861 12.669961 7.040026 7.925974 46 H 4.908613 7.474269 10.176370 4.033042 6.116191 47 H 6.776479 10.846962 14.533935 8.512265 9.621427 48 H 7.118119 9.929909 12.439633 6.274933 8.214665 6 7 8 9 10 6 N 0.000000 7 N 5.086075 0.000000 8 N 6.958239 2.254343 0.000000 9 N 7.613040 10.704155 12.689185 0.000000 10 C 3.234209 2.974645 4.501286 10.393925 0.000000 11 C 2.497041 4.452193 5.944364 10.052938 1.562117 12 C 3.584466 2.428831 3.609082 10.444253 1.547254 13 C 4.675107 3.425174 4.416281 11.837187 1.535104 14 C 3.026798 5.383248 7.029699 10.100982 2.553786 15 C 1.298927 4.887023 6.494866 8.873064 2.558743 16 C 5.524187 4.317509 4.701708 12.935699 2.577759 17 C 5.503979 3.704864 4.732351 12.232981 2.548678 18 C 1.377549 5.987584 7.752050 6.865791 4.443831 19 C 6.854855 5.240282 5.254505 14.232822 3.867949 20 C 6.839186 4.734384 5.279338 13.586525 3.844767 21 C 6.054631 2.198928 1.324370 12.283070 3.606471 22 C 2.315104 6.472222 7.941626 7.774974 4.817025 23 C 7.399198 5.388985 5.502135 14.505900 4.333054 24 C 2.454543 6.705390 8.599839 5.395734 5.555374 25 C 6.394960 1.323708 1.353515 11.737340 4.127375 26 C 3.745714 7.850317 9.628042 4.833139 6.832136 27 C 2.830270 6.556553 8.633412 4.833878 5.633299 28 C 4.880173 8.716565 10.560534 3.511126 7.934833 29 C 4.215859 7.566772 9.658413 3.511571 6.924785 30 C 5.073429 8.594199 10.579191 2.592001 7.980387 31 C 6.468024 9.728352 11.718254 1.163373 9.298754 32 H 3.329363 4.967036 6.102447 10.940236 2.143456 33 H 2.964243 2.734175 4.160175 9.470483 2.160795 34 H 4.069267 3.303493 3.919942 11.128627 2.194334 35 H 2.799669 5.292320 7.177639 9.320354 2.833498 36 H 4.064910 5.510154 6.986762 11.067564 2.768177 37 H 3.258766 6.387042 7.988413 10.139012 3.502342 38 H 3.790662 1.918032 4.052450 9.735659 1.934195 39 H 5.278759 3.547560 4.961031 11.534004 2.710216 40 H 7.585679 6.077935 5.812763 15.070666 4.730638 41 H 7.581332 5.308056 5.863114 13.997148 4.714216 42 H 6.408221 3.228129 2.153025 12.889907 4.016611 43 H 3.359195 7.333960 8.685264 7.747061 5.836961 44 H 7.096504 2.103214 2.150372 11.896117 4.961015 45 H 4.110775 8.232093 9.847178 5.633578 7.114138 46 H 2.448769 5.855251 8.014528 5.652753 4.867450 47 H 5.846805 9.645804 11.408714 3.494072 8.907337 48 H 4.844189 7.734133 9.888626 3.495066 7.260293 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530155 0.000000 14 C 1.531168 3.905962 3.071291 0.000000 15 C 1.505874 2.910057 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816932 4.490678 17 C 3.574135 3.638709 1.397078 3.634499 4.922510 18 C 3.676111 4.454720 5.914296 4.280859 2.220987 19 C 4.439019 4.407575 2.451902 4.836575 5.829143 20 C 4.748550 4.805076 2.442744 4.687708 6.175440 21 C 4.909781 2.534112 3.633836 6.128847 5.438499 22 C 3.914295 4.586428 6.197467 4.757151 2.438840 23 C 5.073918 5.089431 2.798059 5.179648 6.532024 24 C 4.942439 5.578894 7.052945 5.334140 3.584941 25 C 5.644358 3.478850 4.239357 6.574722 6.147071 26 C 6.173923 6.692835 8.339564 6.622301 4.732148 27 C 5.223010 5.861167 7.080195 5.364656 4.123102 28 C 7.365744 7.827404 9.446227 7.695302 5.979720 29 C 6.585774 7.126555 8.350178 6.638819 5.508792 30 C 7.548144 8.022507 9.456561 7.707670 6.309805 31 C 8.922522 9.346000 10.756578 9.013162 7.720204 32 H 1.094174 2.815659 2.634013 2.149812 2.107443 33 H 2.795787 1.092980 3.466874 4.149209 2.577138 34 H 2.767885 1.089831 2.828911 4.236840 3.132211 35 H 2.167270 4.189824 3.543730 1.090962 2.747684 36 H 2.172212 4.239967 2.697139 1.092981 3.442974 37 H 2.164234 4.703043 4.012205 1.093120 2.718966 38 H 3.222797 2.410201 2.733633 3.786405 3.751437 39 H 3.765819 3.871017 2.130968 3.652400 4.951294 40 H 5.148229 5.092752 3.427750 5.610341 6.468223 41 H 5.633057 5.711794 3.427784 5.396661 7.033687 42 H 5.102971 2.873783 3.942867 6.408170 5.625376 43 H 4.948133 5.465992 7.199555 5.796256 3.498655 44 H 6.490793 4.461880 5.037060 7.289109 6.982485 45 H 6.362256 6.847457 8.599843 6.940569 4.864053 46 H 4.569757 5.288661 6.245767 4.588900 3.715518 47 H 8.305366 8.716492 10.424861 8.676483 6.876316 48 H 7.048094 7.574815 8.606499 6.958532 6.138910 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647071 6.825851 0.000000 19 C 1.385328 2.783653 8.006253 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780715 4.309399 6.825451 4.542756 4.997976 22 C 6.662408 7.301431 1.373774 8.015106 8.567307 23 C 2.368762 2.386307 8.654920 1.387139 1.386293 24 C 7.923567 7.808565 1.470282 9.274584 9.176897 25 C 4.911552 4.343193 7.248848 5.584719 5.077666 26 C 9.128337 9.159868 2.511316 10.495035 10.526236 27 C 8.135571 7.601472 2.482540 9.435165 8.970616 28 C 10.326780 10.156994 3.780646 11.685567 11.535919 29 C 9.456811 8.770469 3.762591 10.739541 10.129395 30 C 10.480081 9.988363 4.273818 11.802679 11.361750 31 C 11.826320 11.206958 5.702427 13.134417 12.570541 32 H 2.737660 3.857586 4.307774 3.969224 4.824948 33 H 4.139917 4.492675 3.629288 5.471883 5.749299 34 H 2.893153 4.122407 4.795646 4.169475 5.116982 35 H 4.552618 3.846632 4.097761 5.571073 4.995238 36 H 3.350602 3.008889 5.347736 4.132585 3.848755 37 H 4.529788 4.636192 4.297523 5.491722 5.579580 38 H 4.023312 2.901059 4.937640 5.078276 4.221733 39 H 3.352659 1.084100 6.619841 3.867694 2.148321 40 H 2.153002 3.867034 8.656455 1.083437 3.411818 41 H 3.843387 2.165810 8.929647 3.401576 1.084153 42 H 3.713566 4.803109 7.100257 4.404037 5.371289 43 H 7.581156 8.341258 2.220493 8.922878 9.593646 44 H 5.797978 4.893561 7.951629 6.367810 5.534699 45 H 9.244483 9.545330 2.745952 10.615047 10.887093 46 H 7.382615 6.651739 2.670349 8.635521 8.007083 47 H 11.252834 11.182429 4.655924 12.621117 12.560775 48 H 9.802585 8.859395 4.629924 11.029721 10.183933 21 22 23 24 25 21 C 0.000000 22 C 6.877418 0.000000 23 C 5.077700 8.854581 0.000000 24 C 7.818388 2.538798 9.810913 0.000000 25 C 2.090848 7.664129 5.633182 7.941789 0.000000 26 C 8.836320 3.026372 11.107254 1.403722 9.031735 27 C 8.012785 3.777843 9.779376 1.403186 7.785391 28 C 9.878613 4.410263 12.213932 2.425888 9.860572 29 C 9.146425 4.959903 11.014458 2.426736 8.727947 30 C 10.024383 5.219504 12.177621 2.803733 9.726616 31 C 11.251541 6.624502 13.448931 4.232361 10.804269 32 H 4.950412 4.211526 4.843378 5.688450 6.038294 33 H 3.198676 3.825822 6.132202 4.658499 3.871196 34 H 2.647013 4.614406 5.108436 6.060726 4.137700 35 H 6.409806 4.870104 5.729262 4.901199 6.526824 36 H 6.153745 5.781038 4.317544 6.398694 6.581933 37 H 7.009686 4.633117 5.933635 5.357250 7.592941 38 H 3.677272 5.672030 5.125399 5.631663 3.139259 39 H 4.688490 7.286276 3.373036 7.433565 4.278392 40 H 5.056711 8.514590 2.162696 9.988501 6.335444 41 H 5.779992 9.440099 2.145456 9.849832 5.541094 42 H 1.081146 6.945639 5.175004 8.208175 3.150454 43 H 7.615739 1.080603 9.825931 2.949028 8.472667 44 H 3.136572 8.481995 6.223821 8.503434 1.081481 45 H 8.966269 2.729005 11.346230 2.165736 9.388247 46 H 7.435492 4.043632 8.881086 2.147222 7.105670 47 H 10.715468 5.069233 13.200454 3.408799 10.756820 48 H 9.491887 5.901957 11.172413 3.409934 8.851284 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384969 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810323 6.141205 8.078238 7.520692 8.394317 33 H 5.713528 5.001402 6.822978 6.236691 7.054026 34 H 7.069123 6.543632 8.293923 7.849527 8.644553 35 H 6.250611 4.675102 7.189147 5.864191 7.028540 36 H 7.703176 6.355298 8.761090 7.597353 8.719973 37 H 6.535840 5.526984 7.629420 6.781204 7.741324 38 H 6.938666 5.313791 7.798668 6.388873 7.563652 39 H 8.814443 7.047687 9.703773 8.124295 9.401505 40 H 11.150259 10.257101 12.389606 11.588931 12.596361 41 H 11.225226 9.512302 12.162004 10.593465 11.879496 42 H 9.158332 8.561438 10.280632 9.750873 10.555981 43 H 2.918309 4.324917 4.255255 5.325340 5.301186 44 H 9.591194 8.198387 10.307789 9.019890 10.049472 45 H 1.084885 3.405051 2.129970 3.874912 3.388710 46 H 3.393568 1.084066 3.873007 2.146936 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372923 3.252751 0.000000 34 H 10.006927 2.606956 1.778978 0.000000 35 H 8.269766 3.059443 4.264332 4.748568 0.000000 36 H 9.998921 2.497142 4.716194 4.527714 1.776072 37 H 9.049569 2.474156 4.854291 4.877785 1.774178 38 H 8.732469 4.034368 2.600164 3.460764 3.491310 39 H 10.551407 4.317820 4.530161 4.581358 3.545451 40 H 13.954813 4.493958 6.149606 4.650793 6.440408 41 H 13.025433 5.804765 6.602340 6.116550 5.557064 42 H 11.829088 4.915056 3.581074 2.547075 6.845663 43 H 6.635596 5.143538 4.668232 5.397303 5.925745 44 H 11.030236 6.969232 4.766146 5.189908 7.121397 45 H 4.580939 6.844464 5.882378 7.062756 6.728409 46 H 4.596872 5.573630 4.553528 6.064037 3.795155 47 H 2.675999 8.956161 7.692013 9.118073 8.215914 48 H 2.676147 8.048905 6.751058 8.390777 6.068336 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989145 4.821372 0.000000 39 H 3.168926 4.710448 2.413391 0.000000 40 H 4.934405 6.134937 6.056880 4.951040 0.000000 41 H 4.520615 6.287828 4.769803 2.498790 4.300467 42 H 6.420562 7.187160 4.508545 5.358107 4.699668 43 H 6.815095 5.591640 6.668443 8.347612 9.354142 44 H 7.265823 8.338629 3.663342 4.662984 7.153761 45 H 8.025188 6.770075 7.443704 9.311968 11.181404 46 H 5.509744 4.888525 4.439882 6.042282 9.509490 47 H 9.753359 8.555237 8.815571 10.755973 13.287152 48 H 7.833376 7.177417 6.498169 8.107716 11.936755 41 42 43 44 45 41 H 0.000000 42 H 6.243019 0.000000 43 H 10.485626 7.610928 0.000000 44 H 5.809036 4.167619 9.292801 0.000000 45 H 11.658405 9.165848 2.251712 10.029770 0.000000 46 H 8.501101 8.045755 4.797902 7.494970 4.298277 47 H 13.209131 11.070211 4.702130 11.209988 2.451773 48 H 10.543279 10.183818 6.347927 9.027155 4.959754 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740231 0.0623686 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5509510606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000001 -0.000006 0.000000 Rot= 1.000000 -0.000003 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2835 2502. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3493 3065. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 5 cycles NFock= 5 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 0.000000533 -0.000003234 -0.000002192 2 9 0.000000369 -0.000002441 -0.000000689 3 9 -0.000000162 0.000001402 -0.000000072 4 8 -0.000000242 0.000001534 0.000000642 5 7 -0.000000022 -0.000001030 0.000003048 6 7 0.000000121 -0.000000213 -0.000001464 7 7 -0.000000195 0.000000398 0.000003899 8 7 -0.000000103 -0.000001211 0.000005553 9 7 -0.000000375 0.000002573 -0.000000173 10 6 -0.000000003 0.000000106 0.000000094 11 6 0.000000161 -0.000000455 -0.000001736 12 6 0.000000140 -0.000001405 0.000001361 13 6 -0.000000039 0.000000403 0.000000066 14 6 -0.000000028 0.000001108 -0.000002950 15 6 0.000000187 -0.000001092 -0.000001688 16 6 0.000000113 -0.000000840 -0.000000351 17 6 -0.000000313 0.000002030 0.000000387 18 6 0.000000237 -0.000001230 -0.000001573 19 6 0.000000083 -0.000000546 -0.000000410 20 6 -0.000000345 0.000002376 0.000000389 21 6 0.000000045 -0.000001937 0.000004066 22 6 0.000000509 -0.000002864 -0.000001964 23 6 -0.000000166 0.000001075 -0.000000040 24 6 0.000000135 -0.000000424 -0.000001280 25 6 -0.000000222 0.000000204 0.000005324 26 6 0.000000222 -0.000001354 -0.000001457 27 6 -0.000000170 0.000001277 -0.000000784 28 6 0.000000121 -0.000000590 -0.000001148 29 6 -0.000000285 0.000002074 -0.000000555 30 6 -0.000000145 0.000001126 -0.000000706 31 6 -0.000000142 0.000001966 -0.000000472 32 1 0.000000287 -0.000001408 -0.000002157 33 1 0.000000155 -0.000001546 0.000001484 34 1 0.000000307 -0.000002604 0.000000956 35 1 -0.000000183 0.000002134 -0.000002520 36 1 -0.000000083 0.000001610 -0.000002973 37 1 0.000000084 0.000000737 -0.000004234 38 1 -0.000000305 0.000001587 0.000001890 39 1 -0.000000437 0.000003026 0.000000729 40 1 0.000000247 -0.000001558 -0.000000719 41 1 -0.000000526 0.000003641 0.000000652 42 1 0.000000265 -0.000003152 0.000003621 43 1 0.000000648 -0.000003905 -0.000002163 44 1 -0.000000451 0.000001233 0.000006324 45 1 0.000000405 -0.000002686 -0.000001813 46 1 -0.000000237 0.000002006 -0.000000702 47 1 0.000000251 -0.000001302 -0.000001312 48 1 -0.000000450 0.000003399 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000018 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 DE= 1.96D-11 DEPred=-5.84D-11 R=-3.35D-01 Trust test=-3.35D-01 RLast= 4.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00211 0.00289 0.00344 0.00502 Eigenvalues --- 0.00544 0.00982 0.01212 0.01376 0.01489 Eigenvalues --- 0.01795 0.01822 0.01887 0.02049 0.02063 Eigenvalues --- 0.02124 0.02132 0.02155 0.02165 0.02173 Eigenvalues --- 0.02175 0.02187 0.02203 0.02207 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02282 0.02460 Eigenvalues --- 0.02475 0.02507 0.02922 0.03815 0.04705 Eigenvalues --- 0.04826 0.04909 0.05442 0.05593 0.05671 Eigenvalues --- 0.05738 0.05854 0.05897 0.06145 0.06780 Eigenvalues --- 0.07015 0.07982 0.08935 0.09331 0.12387 Eigenvalues --- 0.14476 0.15097 0.15390 0.15881 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16017 Eigenvalues --- 0.16058 0.16089 0.16305 0.16551 0.17255 Eigenvalues --- 0.17938 0.18614 0.19508 0.21560 0.21985 Eigenvalues --- 0.22561 0.22753 0.23100 0.23639 0.23936 Eigenvalues --- 0.24122 0.24544 0.24732 0.24954 0.25015 Eigenvalues --- 0.25119 0.25754 0.25836 0.26196 0.26540 Eigenvalues --- 0.27739 0.28340 0.29253 0.30430 0.31444 Eigenvalues --- 0.31926 0.32743 0.33805 0.34349 0.34448 Eigenvalues --- 0.34496 0.34538 0.34695 0.34849 0.35130 Eigenvalues --- 0.35400 0.35415 0.35429 0.35484 0.35500 Eigenvalues --- 0.35571 0.35640 0.35872 0.36056 0.36192 Eigenvalues --- 0.37199 0.41187 0.41787 0.41908 0.42427 Eigenvalues --- 0.42670 0.43198 0.44489 0.45676 0.45791 Eigenvalues --- 0.46486 0.46957 0.47083 0.47547 0.47557 Eigenvalues --- 0.47799 0.48405 0.49658 0.50969 0.51846 Eigenvalues --- 0.53006 0.54120 0.55260 0.56533 0.60911 Eigenvalues --- 0.64114 0.65549 1.25727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.69020348D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.07980 -0.07980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.55534 0.00000 0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 -0.00000 0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 0.00000 -0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 -0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 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-3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D120 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D121 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.242340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717884 2.564729 2 9 0 -3.568996 -1.136208 1.734995 3 9 0 -7.011163 -1.111549 -1.434083 4 8 0 -0.872850 0.284345 -1.260947 5 7 0 -2.126649 2.041252 0.724809 6 7 0 1.549202 -1.019202 0.232262 7 7 0 -1.818814 2.740839 -0.389702 8 7 0 -3.479222 3.763368 0.741468 9 7 0 8.655365 0.942133 -1.668791 10 6 0 -1.560497 -0.212006 -0.139701 11 6 0 -0.887463 -1.564364 0.258247 12 6 0 -1.435335 0.802084 1.022173 13 6 0 -3.037912 -0.458889 -0.475617 14 6 0 -0.806247 -2.517921 -0.936998 15 6 0 0.477589 -1.385500 0.868409 16 6 0 -3.968927 -0.904539 0.464208 17 6 0 -3.519233 -0.247370 -1.769996 18 6 0 2.651307 -0.970695 1.057279 19 6 0 -5.304497 -1.131173 0.174342 20 6 0 -4.851243 -0.460934 -2.112329 21 6 0 -3.117554 2.662642 1.382993 22 6 0 2.403743 -1.319067 2.362884 23 6 0 -5.722950 -0.899789 -1.127777 24 6 0 3.947351 -0.565846 0.493279 25 6 0 -2.660231 3.761307 -0.336146 26 6 0 5.116563 -0.541624 1.269675 27 6 0 4.026969 -0.191345 -0.856662 28 6 0 6.327456 -0.155053 0.719730 29 6 0 5.232925 0.196922 -1.418405 30 6 0 6.393135 0.217695 -0.631498 31 6 0 7.639974 0.616936 -1.203319 32 1 0 -1.528575 -2.012028 1.023616 33 1 0 -0.376909 1.026119 1.177571 34 1 0 -1.856322 0.404396 1.945398 35 1 0 -0.152238 -2.106386 -1.707132 36 1 0 -1.797659 -2.681937 -1.366893 37 1 0 -0.405888 -3.483777 -0.618023 38 1 0 -1.069491 1.239906 -1.319521 39 1 0 -2.815153 0.087471 -2.523274 40 1 0 -5.989615 -1.475603 0.939729 41 1 0 -5.211312 -0.293280 -3.121105 42 1 0 -3.531300 2.288475 2.309108 43 1 0 3.086904 -1.363072 3.198980 44 1 0 -2.673914 4.525949 -1.100826 45 1 0 5.088010 -0.829269 2.315343 46 1 0 3.125080 -0.208991 -1.457898 47 1 0 7.224580 -0.140762 1.329331 48 1 0 5.282597 0.485043 -2.463138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437256 0.000000 3 F 8.752682 4.678908 0.000000 4 O 4.613202 4.273504 6.297411 0.000000 5 N 5.079106 3.632780 6.201569 2.932910 0.000000 6 N 2.562356 5.335526 8.721530 3.129735 4.808415 7 N 5.934042 4.754888 6.549207 2.772775 1.351413 8 N 7.159836 5.000099 6.400972 4.786068 2.189843 9 N 9.352927 12.858470 15.802304 9.559598 11.099063 10 C 3.863245 2.898741 5.674008 1.405850 2.478926 11 C 2.833376 3.091071 6.369358 2.392883 3.841059 12 C 3.675570 2.969444 6.386317 2.407713 1.449785 13 C 5.018435 2.372260 4.139004 2.420048 2.919268 14 C 3.914997 4.084294 6.381689 2.821715 5.029028 15 C 1.750069 4.145837 7.839510 3.024272 4.306426 16 C 5.229867 1.352226 3.591875 3.738354 3.484191 17 C 6.259969 3.616278 3.612924 2.746852 3.660756 18 C 2.538076 6.259301 9.979481 4.401020 5.657846 19 C 6.536614 2.334015 2.345234 4.868597 4.523938 20 C 7.405404 4.111210 2.355541 4.136170 4.661941 21 C 5.962489 3.841740 6.110698 4.205402 1.342097 22 C 1.712112 6.008434 10.153840 5.141900 5.873626 23 C 7.497734 3.590386 1.340955 4.994334 5.001518 24 C 3.979284 7.639544 11.140087 5.199468 6.613927 25 C 7.076239 5.394546 6.624259 4.017369 2.090197 26 C 4.703065 8.718313 12.438524 6.554337 7.709231 27 C 4.976761 8.081344 11.091463 4.939428 6.734430 28 C 6.078094 9.996658 13.545204 7.480679 8.734739 29 C 6.294395 9.444308 12.313815 6.108430 7.884050 30 C 6.767269 10.328475 13.493934 7.293503 8.817689 31 C 8.191911 11.719564 14.754550 8.519513 10.056504 32 H 2.767318 2.331617 6.075354 3.304925 4.108048 33 H 3.275050 3.895612 7.443366 2.596643 2.072940 34 H 3.418452 2.313219 6.347548 3.355932 2.059663 35 H 4.383559 4.946081 6.936073 2.536524 5.197647 36 H 4.783592 3.892122 5.445297 3.108910 5.176095 37 H 3.819254 4.588357 7.065627 3.850993 5.940553 38 H 5.210579 4.606897 6.391082 0.977341 2.437011 39 H 6.470285 4.494276 4.497831 2.324816 3.852446 40 H 6.937963 2.570416 2.609804 5.841376 5.228477 41 H 8.361068 5.195136 2.599052 4.755638 5.454928 42 H 5.869789 3.472677 6.138493 4.881516 2.131706 43 H 2.446339 6.818777 11.113033 6.187453 6.700155 44 H 8.009484 6.395551 7.120687 4.610931 3.131479 45 H 4.434119 8.681863 12.669959 7.040016 7.925969 46 H 4.908615 7.474285 10.176375 4.033065 6.116245 47 H 6.776478 10.846969 14.533935 8.512263 9.621440 48 H 7.118119 9.929927 12.439638 6.274956 8.214725 6 7 8 9 10 6 N 0.000000 7 N 5.086087 0.000000 8 N 6.958254 2.254343 0.000000 9 N 7.613041 10.704198 12.689244 0.000000 10 C 3.234215 2.974647 4.501284 10.393940 0.000000 11 C 2.497041 4.452194 5.944363 10.052939 1.562117 12 C 3.584480 2.428831 3.609081 10.444287 1.547254 13 C 4.675110 3.425177 4.416277 11.837198 1.535104 14 C 3.026792 5.383251 7.029697 10.100971 2.553786 15 C 1.298927 4.887022 6.494868 8.873065 2.558743 16 C 5.524191 4.317514 4.701705 12.935711 2.577759 17 C 5.503979 3.704866 4.732343 12.232988 2.548678 18 C 1.377549 5.987589 7.752062 6.865791 4.443834 19 C 6.854858 5.240287 5.254502 14.232831 3.867949 20 C 6.839185 4.734387 5.279330 13.586530 3.844767 21 C 6.054647 2.198928 1.324370 12.283125 3.606469 22 C 2.315105 6.472214 7.941625 7.774973 4.817023 23 C 7.399199 5.388989 5.502129 14.505906 4.333054 24 C 2.454543 6.705407 8.599865 5.395734 5.555380 25 C 6.394972 1.323708 1.353515 11.737393 4.127375 26 C 3.745714 7.850322 9.628057 4.833139 6.832139 27 C 2.830271 6.556595 8.633463 4.833878 5.633315 28 C 4.880173 8.716579 10.560560 3.511127 7.934838 29 C 4.215860 7.566820 9.658472 3.511571 6.924802 30 C 5.073430 8.594233 10.579238 2.592001 7.980399 31 C 6.468025 9.728392 11.718308 1.163373 9.298768 32 H 3.329362 4.967036 6.102444 10.940236 2.143456 33 H 2.964261 2.734173 4.160176 9.470523 2.160796 34 H 4.069282 3.303493 3.919942 11.128661 2.194334 35 H 2.799664 5.292324 7.177637 9.320344 2.833498 36 H 4.064906 5.510159 6.986758 11.067554 2.768177 37 H 3.258756 6.387045 7.988411 10.138990 3.502342 38 H 3.790666 1.918033 4.052449 9.735682 1.934195 39 H 5.278759 3.547560 4.961022 11.534010 2.710216 40 H 7.585682 6.077940 5.812761 15.070676 4.730638 41 H 7.581331 5.308058 5.863105 13.997150 4.714215 42 H 6.408238 3.228129 2.153025 12.889962 4.016608 43 H 3.359195 7.333948 8.685261 7.747059 5.836958 44 H 7.096515 2.103214 2.150372 11.896171 4.961016 45 H 4.110774 8.232081 9.847175 5.633579 7.114133 46 H 2.448770 5.855308 8.014590 5.652753 4.867472 47 H 5.846806 9.645812 11.408733 3.494072 8.907340 48 H 4.844190 7.734197 9.888700 3.495066 7.260315 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905962 3.071288 0.000000 15 C 1.505874 2.910060 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816926 4.490679 17 C 3.574137 3.638708 1.397078 3.634498 4.922510 18 C 3.676110 4.454730 5.914298 4.280856 2.220987 19 C 4.439018 4.407575 2.451902 4.836569 5.829144 20 C 4.748551 4.805075 2.442744 4.687706 6.175440 21 C 4.909780 2.534112 3.633831 6.128844 5.438501 22 C 3.914295 4.586426 6.197467 4.757153 2.438840 23 C 5.073919 5.089430 2.798059 5.179644 6.532025 24 C 4.942439 5.578913 7.052949 5.334134 3.584941 25 C 5.644358 3.478850 4.239357 6.574723 6.147071 26 C 6.173922 6.692845 8.339565 6.622299 4.732148 27 C 5.223011 5.861202 7.080205 5.364642 4.123103 28 C 7.365744 7.827420 9.446231 7.695298 5.979720 29 C 6.585775 7.126593 8.350190 6.638805 5.508793 30 C 7.548145 8.022536 9.456569 7.707661 6.309805 31 C 8.922523 9.346032 10.756588 9.013152 7.720205 32 H 1.094174 2.815657 2.634016 2.149812 2.107443 33 H 2.795787 1.092980 3.466874 4.149211 2.577141 34 H 2.767885 1.089831 2.828910 4.236839 3.132216 35 H 2.167270 4.189826 3.543725 1.090961 2.747684 36 H 2.172211 4.239967 2.697136 1.092981 3.442974 37 H 2.164234 4.703043 4.012204 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786408 3.751433 39 H 3.765821 3.871016 2.130968 3.652402 4.951293 40 H 5.148228 5.092752 3.427750 5.610333 6.468225 41 H 5.633058 5.711793 3.427784 5.396661 7.033687 42 H 5.102968 2.873783 3.942859 6.408164 5.625380 43 H 4.948133 5.465989 7.199554 5.796259 3.498656 44 H 6.490794 4.461880 5.037062 7.289111 6.982484 45 H 6.362255 6.847454 8.599839 6.940571 4.864051 46 H 4.569758 5.288706 6.245782 4.588882 3.715520 47 H 8.305366 8.716503 10.424863 8.676481 6.876315 48 H 7.048095 7.574861 8.606515 6.958514 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647075 6.825851 0.000000 19 C 1.385328 2.783653 8.006256 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780711 4.309391 6.825465 4.542751 4.997967 22 C 6.662411 7.301429 1.373774 8.015109 8.567306 23 C 2.368762 2.386308 8.654921 1.387139 1.386293 24 C 7.923573 7.808566 1.470282 9.274589 9.176897 25 C 4.911554 4.343191 7.248856 5.584721 5.077665 26 C 9.128341 9.159866 2.511315 10.495038 10.526235 27 C 8.135581 7.601478 2.482540 9.435173 8.970620 28 C 10.326786 10.156994 3.780646 11.685571 11.535919 29 C 9.456824 8.770477 3.762591 10.739550 10.129400 30 C 10.480091 9.988368 4.273818 11.802687 11.361753 31 C 11.826331 11.206964 5.702427 13.134426 12.570545 32 H 2.737661 3.857590 4.307774 3.969226 4.824952 33 H 4.139918 4.492675 3.629301 5.471883 5.749298 34 H 2.893153 4.122406 4.795659 4.169475 5.116981 35 H 4.552611 3.846628 4.097759 5.571064 4.995232 36 H 3.350593 3.008891 5.347733 4.132576 3.848753 37 H 4.529784 4.636193 4.297518 5.491717 5.579580 38 H 4.023314 2.901060 4.937639 5.078279 4.221734 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656459 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713558 4.803098 7.100275 4.404027 5.371276 43 H 7.581159 8.341256 2.220492 8.922882 9.593645 44 H 5.797981 4.893561 7.951635 6.367814 5.534700 45 H 9.244483 9.545325 2.745951 10.615047 10.887088 46 H 7.382629 6.651750 2.670350 8.635531 8.007090 47 H 11.252839 11.182428 4.655924 12.621120 12.560773 48 H 9.802600 8.859406 4.629924 11.029733 10.183941 21 22 23 24 25 21 C 0.000000 22 C 6.877420 0.000000 23 C 5.077693 8.854583 0.000000 24 C 7.818414 2.538797 9.810915 0.000000 25 C 2.090848 7.664123 5.633183 7.941809 0.000000 26 C 8.836336 3.026370 11.107254 1.403722 9.031744 27 C 8.012833 3.777843 9.779382 1.403186 7.785437 28 C 9.878640 4.410262 12.213934 2.425888 9.860591 29 C 9.146480 4.959903 11.014464 2.426736 8.728002 30 C 10.024427 5.219503 12.177626 2.803733 9.726657 31 C 11.251591 6.624502 13.448936 4.232361 10.804317 32 H 4.950408 4.211526 4.843382 5.688450 6.038294 33 H 3.198678 3.825818 6.132202 4.658522 3.871195 34 H 2.647013 4.614409 5.108436 6.060746 4.137700 35 H 6.409804 4.870107 5.729254 4.901194 6.526825 36 H 6.153740 5.781040 4.317538 6.398689 6.581935 37 H 7.009683 4.633120 5.933632 5.357238 7.592942 38 H 3.677270 5.672019 5.125401 5.631668 3.139259 39 H 4.688482 7.286272 3.373036 7.433564 4.278388 40 H 5.056707 8.514595 2.162696 9.988507 6.335447 41 H 5.779982 9.440097 2.145456 9.849831 5.541091 42 H 1.081146 6.945645 5.174992 8.208204 3.150454 43 H 7.615739 1.080603 9.825934 2.949027 8.472658 44 H 3.136572 8.481987 6.223824 8.503452 1.081481 45 H 8.966269 2.729002 11.346228 2.165736 9.388238 46 H 7.435550 4.043633 8.881093 2.147222 7.105731 47 H 10.715488 5.069231 13.200455 3.408799 10.756832 48 H 9.491954 5.901957 11.172421 3.409933 8.851357 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384969 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810322 6.141205 8.078237 7.520692 8.394317 33 H 5.713540 5.001446 6.822997 6.236737 7.054061 34 H 7.069136 6.543666 8.293942 7.849563 8.644582 35 H 6.250610 4.675088 7.189144 5.864177 7.028531 36 H 7.703174 6.355287 8.761086 7.597341 8.719964 37 H 6.535835 5.526959 7.629411 6.781178 7.741305 38 H 6.938664 5.313814 7.798672 6.388900 7.563669 39 H 8.814439 7.047692 9.703772 8.124301 9.401508 40 H 11.150264 10.257110 12.389612 11.588940 12.596369 41 H 11.225223 9.512304 12.162001 10.593468 11.879496 42 H 9.158353 8.561486 10.280663 9.750928 10.556027 43 H 2.918306 4.324916 4.255252 5.325339 5.301184 44 H 9.591199 8.198434 10.307806 9.019946 10.049513 45 H 1.084885 3.405051 2.129971 3.874912 3.388710 46 H 3.393568 1.084066 3.873007 2.146936 3.397820 47 H 2.146622 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372961 3.252748 0.000000 34 H 10.006959 2.606953 1.778978 0.000000 35 H 8.269757 3.059443 4.264338 4.748569 0.000000 36 H 9.998912 2.497142 4.716196 4.527711 1.776072 37 H 9.049548 2.474157 4.854293 4.877784 1.774177 38 H 8.732490 4.034367 2.600162 3.460763 3.491312 39 H 10.551412 4.317824 4.530159 4.581357 3.545450 40 H 13.954822 4.493959 6.149606 4.650793 6.440399 41 H 13.025434 5.804770 6.602339 6.116549 5.557058 42 H 11.829140 4.915051 3.581076 2.547075 6.845660 43 H 6.635594 5.143539 4.668225 5.397304 5.925748 44 H 11.030284 6.969232 4.766145 5.189907 7.121399 45 H 4.580940 6.844462 5.882374 7.062757 6.728412 46 H 4.596872 5.573631 4.553583 6.064078 3.795134 47 H 2.675999 8.956161 7.692026 9.118087 8.215913 48 H 2.676147 8.048905 6.751113 8.390820 6.068317 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989151 4.821374 0.000000 39 H 3.168932 4.710452 2.413392 0.000000 40 H 4.934394 6.134930 6.056882 4.951040 0.000000 41 H 4.520616 6.287829 4.769805 2.498790 4.300467 42 H 6.420552 7.187155 4.508542 5.358097 4.699659 43 H 6.815097 5.591645 6.668431 8.347607 9.354148 44 H 7.265827 8.338631 3.663343 4.662981 7.153766 45 H 8.025190 6.770078 7.443691 9.311960 11.181406 46 H 5.509728 4.888492 4.439919 6.042292 9.509500 47 H 9.753358 8.555231 8.815570 10.755970 13.287157 48 H 7.833361 7.177384 6.498208 8.107727 11.936767 41 42 43 44 45 41 H 0.000000 42 H 6.243006 0.000000 43 H 10.485624 7.610933 0.000000 44 H 5.809035 4.167619 9.292789 0.000000 45 H 11.658399 9.165854 2.251707 10.029757 0.000000 46 H 8.501105 8.045811 4.797903 7.495031 4.298277 47 H 13.209127 11.070236 4.702126 11.209997 2.451774 48 H 10.543284 10.183884 6.347927 9.027230 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740235 0.0623684 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5504301666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2406 719. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000482 -0.000003258 -0.000002237 2 9 0.000000334 -0.000002417 -0.000000771 3 9 -0.000000252 0.000001388 -0.000000093 4 8 -0.000000221 0.000001525 0.000000616 5 7 -0.000000037 -0.000001194 0.000003279 6 7 0.000000036 -0.000000276 -0.000001359 7 7 -0.000000180 0.000000291 0.000003895 8 7 0.000000029 -0.000001210 0.000005418 9 7 -0.000000373 0.000002581 -0.000000175 10 6 -0.000000077 0.000000016 0.000000158 11 6 0.000000130 -0.000000363 -0.000001652 12 6 0.000000135 -0.000001383 0.000001389 13 6 -0.000000145 0.000000401 0.000000020 14 6 -0.000000016 0.000001123 -0.000002934 15 6 0.000000322 -0.000001096 -0.000001755 16 6 0.000000166 -0.000000829 -0.000000347 17 6 -0.000000209 0.000002004 0.000000524 18 6 0.000000161 -0.000001197 -0.000001696 19 6 0.000000192 -0.000000545 -0.000000310 20 6 -0.000000339 0.000002395 0.000000324 21 6 0.000000163 -0.000001922 0.000003923 22 6 0.000000508 -0.000002899 -0.000001940 23 6 -0.000000142 0.000001092 -0.000000041 24 6 0.000000122 -0.000000421 -0.000001304 25 6 -0.000000489 0.000000467 0.000005417 26 6 0.000000283 -0.000001347 -0.000001451 27 6 -0.000000121 0.000001313 -0.000000877 28 6 0.000000122 -0.000000610 -0.000001098 29 6 -0.000000338 0.000002060 -0.000000540 30 6 -0.000000193 0.000001130 -0.000000714 31 6 -0.000000126 0.000001967 -0.000000466 32 1 0.000000304 -0.000001403 -0.000002197 33 1 0.000000134 -0.000001529 0.000001485 34 1 0.000000325 -0.000002576 0.000000931 35 1 -0.000000175 0.000002131 -0.000002537 36 1 -0.000000084 0.000001609 -0.000002975 37 1 0.000000088 0.000000736 -0.000004237 38 1 -0.000000302 0.000001590 0.000001848 39 1 -0.000000450 0.000003015 0.000000704 40 1 0.000000225 -0.000001557 -0.000000722 41 1 -0.000000537 0.000003642 0.000000630 42 1 0.000000288 -0.000003151 0.000003614 43 1 0.000000639 -0.000003920 -0.000002100 44 1 -0.000000432 0.000001185 0.000006333 45 1 0.000000482 -0.000002674 -0.000001816 46 1 -0.000000228 0.000002006 -0.000000663 47 1 0.000000247 -0.000001308 -0.000001312 48 1 -0.000000450 0.000003415 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006333 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000031 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 36 DE= -3.91D-11 DEPred=-2.24D-12 R= 1.74D+01 Trust test= 1.74D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00220 0.00270 0.00359 0.00490 Eigenvalues --- 0.00531 0.00988 0.01244 0.01377 0.01489 Eigenvalues --- 0.01795 0.01824 0.01887 0.02048 0.02063 Eigenvalues --- 0.02124 0.02132 0.02154 0.02165 0.02173 Eigenvalues --- 0.02176 0.02186 0.02203 0.02207 0.02229 Eigenvalues --- 0.02236 0.02260 0.02267 0.02283 0.02459 Eigenvalues --- 0.02475 0.02507 0.02937 0.03818 0.04683 Eigenvalues --- 0.04814 0.04880 0.05431 0.05591 0.05672 Eigenvalues --- 0.05753 0.05857 0.05895 0.06166 0.06781 Eigenvalues --- 0.06967 0.07951 0.08965 0.09343 0.12288 Eigenvalues --- 0.14563 0.14872 0.15430 0.15902 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16019 Eigenvalues --- 0.16070 0.16089 0.16314 0.16601 0.17302 Eigenvalues --- 0.17910 0.18598 0.19456 0.21723 0.21972 Eigenvalues --- 0.22586 0.22688 0.23213 0.23586 0.23979 Eigenvalues --- 0.24192 0.24568 0.24724 0.24955 0.25018 Eigenvalues --- 0.25127 0.25751 0.25828 0.26221 0.26568 Eigenvalues --- 0.27748 0.28357 0.29214 0.30176 0.31506 Eigenvalues --- 0.31984 0.32761 0.34167 0.34374 0.34457 Eigenvalues --- 0.34497 0.34572 0.34693 0.34881 0.35181 Eigenvalues --- 0.35400 0.35412 0.35427 0.35486 0.35500 Eigenvalues --- 0.35578 0.35666 0.35877 0.36032 0.36369 Eigenvalues --- 0.37369 0.41218 0.41855 0.42121 0.42389 Eigenvalues --- 0.42663 0.43216 0.44446 0.45673 0.46323 Eigenvalues --- 0.46493 0.46963 0.47092 0.47547 0.47573 Eigenvalues --- 0.47754 0.48409 0.49653 0.51350 0.51849 Eigenvalues --- 0.53038 0.54380 0.55352 0.56562 0.60941 Eigenvalues --- 0.63993 0.66468 1.25529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.24322237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09850 0.90150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 0.00000 -0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 -0.00000 -0.00000 0.00000 -0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 0.00000 0.00000 -0.00000 0.00000 2.65667 R6 1.84691 0.00000 0.00000 -0.00000 0.00000 1.84691 R7 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R8 2.73970 -0.00000 0.00000 -0.00000 0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 -0.00000 0.00000 2.50145 R13 2.50270 -0.00000 0.00000 -0.00000 0.00000 2.50270 R14 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R15 2.19846 -0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 0.00000 2.89349 R20 2.84569 -0.00000 0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 0.00000 0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 -0.00000 -0.00000 0.00000 -0.00000 2.64009 R26 2.06162 0.00000 0.00000 -0.00000 0.00000 2.06162 R27 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R28 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 0.00000 0.00000 2.61789 R30 2.63008 0.00000 0.00000 -0.00000 0.00000 2.63008 R31 2.04865 0.00000 0.00000 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0.00000 1.92718 A55 2.14410 -0.00000 -0.00000 0.00000 0.00000 2.14410 A56 2.21189 -0.00000 -0.00000 0.00000 -0.00000 2.21189 A57 1.92311 -0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10549 -0.00000 -0.00000 0.00000 0.00000 2.10549 A59 2.25459 0.00000 0.00000 -0.00000 0.00000 2.25459 A60 2.06904 0.00000 -0.00000 0.00000 0.00000 2.06904 A61 2.08499 0.00000 0.00000 -0.00000 -0.00000 2.08499 A62 2.12915 -0.00000 0.00000 -0.00000 0.00000 2.12915 A63 2.12564 0.00000 0.00000 -0.00000 0.00000 2.12564 A64 2.08582 -0.00000 -0.00000 0.00000 -0.00000 2.08582 A65 2.07173 -0.00000 -0.00000 0.00000 0.00000 2.07173 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12292 0.00000 -0.00000 0.00000 0.00000 2.12292 A68 2.15821 0.00000 0.00000 -0.00000 0.00000 2.15821 A69 2.10998 -0.00000 -0.00000 0.00000 -0.00000 2.10998 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07116 -0.00000 -0.00000 0.00000 0.00000 2.07116 A72 2.11076 0.00000 0.00000 -0.00000 0.00000 2.11076 A73 2.07375 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0.00000 -0.72433 D7 1.39826 -0.00000 -0.00000 0.00000 0.00000 1.39826 D8 3.11368 0.00000 0.00000 -0.00000 -0.00000 3.11368 D9 -0.00116 0.00000 -0.00000 0.00000 0.00000 -0.00116 D10 -0.98185 0.00000 0.00000 -0.00000 0.00000 -0.98185 D11 1.10510 0.00000 0.00000 -0.00000 0.00000 1.10510 D12 -3.12001 0.00000 0.00000 -0.00000 0.00000 -3.12001 D13 2.12664 0.00000 0.00001 -0.00001 0.00000 2.12664 D14 -2.06959 0.00000 0.00001 -0.00001 0.00000 -2.06959 D15 -0.01152 0.00000 0.00001 -0.00001 0.00000 -0.01152 D16 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D17 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D18 -3.11510 -0.00000 -0.00000 0.00000 0.00000 -3.11510 D19 0.03336 0.00000 -0.00000 0.00000 0.00000 0.03336 D20 -0.00802 -0.00000 -0.00000 0.00000 0.00000 -0.00802 D21 -3.12014 -0.00000 -0.00000 0.00000 0.00000 -3.12014 D22 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D23 -3.13608 0.00000 0.00000 -0.00000 0.00000 -3.13608 D24 0.00587 0.00000 0.00000 -0.00000 0.00000 0.00587 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0.00000 -0.00000 0.00000 0.00212 D80 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D81 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 D82 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D83 3.13227 -0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D86 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D87 3.14136 -0.00000 -0.00000 0.00000 -0.00000 3.14136 D88 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D89 -3.10185 0.00000 0.00001 0.00000 0.00001 -3.10184 D90 0.04023 0.00000 0.00001 0.00000 0.00001 0.04025 D91 0.04019 0.00000 0.00001 0.00000 0.00001 0.04020 D92 -3.10091 0.00000 0.00001 0.00000 0.00002 -3.10089 D93 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14085 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D118 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D120 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D121 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D122 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.666111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717890 2.564730 2 9 0 -3.568995 -1.136203 1.734997 3 9 0 -7.011165 -1.111548 -1.434078 4 8 0 -0.872850 0.284338 -1.260950 5 7 0 -2.126644 2.041253 0.724802 6 7 0 1.549200 -1.019203 0.232264 7 7 0 -1.818810 2.740836 -0.389710 8 7 0 -3.479215 3.763370 0.741458 9 7 0 8.655360 0.942148 -1.668787 10 6 0 -1.560496 -0.212009 -0.139702 11 6 0 -0.887464 -1.564367 0.258248 12 6 0 -1.435332 0.802084 1.022169 13 6 0 -3.037912 -0.458890 -0.475617 14 6 0 -0.806249 -2.517926 -0.936994 15 6 0 0.477588 -1.385503 0.868410 16 6 0 -3.968927 -0.904536 0.464210 17 6 0 -3.519233 -0.247375 -1.769996 18 6 0 2.651306 -0.970698 1.057281 19 6 0 -5.304497 -1.131170 0.174346 20 6 0 -4.851244 -0.460937 -2.112327 21 6 0 -3.117547 2.662646 1.382985 22 6 0 2.403743 -1.319072 2.362885 23 6 0 -5.722951 -0.899789 -1.127773 24 6 0 3.947349 -0.565846 0.493280 25 6 0 -2.660224 3.761306 -0.336156 26 6 0 5.116565 -0.541641 1.269672 27 6 0 4.026963 -0.191326 -0.856655 28 6 0 6.327457 -0.155067 0.719727 29 6 0 5.232917 0.196945 -1.418398 30 6 0 6.393131 0.217702 -0.631496 31 6 0 7.639969 0.616947 -1.203316 32 1 0 -1.528576 -2.012028 1.023619 33 1 0 -0.376905 1.026118 1.177566 34 1 0 -1.856319 0.404399 1.945396 35 1 0 -0.152240 -2.106393 -1.707129 36 1 0 -1.797661 -2.681942 -1.366888 37 1 0 -0.405891 -3.483782 -0.618017 38 1 0 -1.069490 1.239900 -1.319526 39 1 0 -2.815154 0.087464 -2.523274 40 1 0 -5.989616 -1.475596 0.939734 41 1 0 -5.211313 -0.293286 -3.121103 42 1 0 -3.531294 2.288483 2.309103 43 1 0 3.086904 -1.363078 3.198981 44 1 0 -2.673907 4.525946 -1.100838 45 1 0 5.088016 -0.829304 2.315335 46 1 0 3.125071 -0.208959 -1.457887 47 1 0 7.224584 -0.140789 1.329324 48 1 0 5.282586 0.485082 -2.463126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437256 0.000000 3 F 8.752682 4.678908 0.000000 4 O 4.613205 4.273504 6.297411 0.000000 5 N 5.079111 3.632780 6.201569 2.932910 0.000000 6 N 2.562356 5.335524 8.721529 3.129734 4.808411 7 N 5.934047 4.754888 6.549207 2.772775 1.351413 8 N 7.159841 5.000100 6.400973 4.786067 2.189843 9 N 9.352927 12.858466 15.802302 9.559593 11.099050 10 C 3.863247 2.898741 5.674008 1.405851 2.478926 11 C 2.833376 3.091071 6.369358 2.392883 3.841059 12 C 3.675574 2.969444 6.386317 2.407713 1.449785 13 C 5.018436 2.372260 4.139004 2.420048 2.919269 14 C 3.914995 4.084295 6.381690 2.821714 5.029028 15 C 1.750069 4.145836 7.839510 3.024273 4.306426 16 C 5.229867 1.352226 3.591875 3.738354 3.484191 17 C 6.259970 3.616278 3.612924 2.746851 3.660756 18 C 2.538076 6.259300 9.979481 4.401020 5.657844 19 C 6.536614 2.334015 2.345234 4.868597 4.523938 20 C 7.405405 4.111210 2.355541 4.136170 4.661942 21 C 5.962494 3.841740 6.110698 4.205402 1.342097 22 C 1.712112 6.008434 10.153840 5.141902 5.873627 23 C 7.497734 3.590386 1.340955 4.994334 5.001518 24 C 3.979284 7.639542 11.140087 5.199467 6.613922 25 C 7.076244 5.394546 6.624260 4.017369 2.090197 26 C 4.703065 8.718313 12.438524 6.554340 7.709235 27 C 4.976761 8.081338 11.091460 4.939420 6.734411 28 C 6.078094 9.996658 13.545204 7.480680 8.734739 29 C 6.294395 9.444302 12.313812 6.108422 7.884030 30 C 6.767269 10.328471 13.493932 7.293499 8.817679 31 C 8.191911 11.719560 14.754548 8.519509 10.056491 32 H 2.767318 2.331617 6.075353 3.304925 4.108048 33 H 3.275056 3.895612 7.443366 2.596643 2.072940 34 H 3.418456 2.313218 6.347548 3.355932 2.059663 35 H 4.383557 4.946082 6.936075 2.536524 5.197647 36 H 4.783590 3.892124 5.445298 3.108909 5.176096 37 H 3.819250 4.588359 7.065628 3.850993 5.940553 38 H 5.210583 4.606897 6.391082 0.977341 2.437011 39 H 6.470286 4.494276 4.497831 2.324816 3.852446 40 H 6.937963 2.570416 2.609804 5.841376 5.228477 41 H 8.361069 5.195136 2.599053 4.755638 5.454929 42 H 5.869793 3.472677 6.138494 4.881516 2.131706 43 H 2.446339 6.818776 11.113032 6.187456 6.700157 44 H 8.009489 6.395551 7.120687 4.610930 3.131479 45 H 4.434120 8.681867 12.669962 7.040023 7.925983 46 H 4.908614 7.474277 10.176370 4.033050 6.116216 47 H 6.776478 10.846970 14.533936 8.512266 9.621445 48 H 7.118119 9.929919 12.439634 6.274943 8.214697 6 7 8 9 10 6 N 0.000000 7 N 5.086083 0.000000 8 N 6.958250 2.254343 0.000000 9 N 7.613041 10.704183 12.689227 0.000000 10 C 3.234213 2.974647 4.501284 10.393935 0.000000 11 C 2.497041 4.452194 5.944363 10.052938 1.562117 12 C 3.584477 2.428831 3.609082 10.444277 1.547254 13 C 4.675109 3.425177 4.416277 11.837194 1.535104 14 C 3.026794 5.383250 7.029697 10.100974 2.553786 15 C 1.298927 4.887022 6.494867 8.873065 2.558743 16 C 5.524190 4.317514 4.701706 12.935707 2.577759 17 C 5.503979 3.704866 4.732344 12.232985 2.548678 18 C 1.377549 5.987588 7.752060 6.865791 4.443833 19 C 6.854857 5.240287 5.254502 14.232828 3.867949 20 C 6.839185 4.734387 5.279330 13.586527 3.844767 21 C 6.054643 2.198928 1.324370 12.283109 3.606469 22 C 2.315105 6.472216 7.941627 7.774973 4.817024 23 C 7.399199 5.388989 5.502130 14.505903 4.333054 24 C 2.454543 6.705402 8.599858 5.395734 5.555378 25 C 6.394968 1.323708 1.353515 11.737376 4.127375 26 C 3.745714 7.850327 9.628061 4.833139 6.832140 27 C 2.830271 6.556574 8.633440 4.833878 5.633307 28 C 4.880173 8.716580 10.560560 3.511127 7.934839 29 C 4.215860 7.566798 9.658448 3.511571 6.924794 30 C 5.073429 8.594221 10.579224 2.592001 7.980395 31 C 6.468025 9.728379 11.718292 1.163373 9.298764 32 H 3.329362 4.967036 6.102445 10.940236 2.143456 33 H 2.964257 2.734173 4.160176 9.470512 2.160796 34 H 4.069279 3.303493 3.919942 11.128652 2.194334 35 H 2.799665 5.292323 7.177637 9.320348 2.833498 36 H 4.064907 5.510159 6.986759 11.067557 2.768177 37 H 3.258759 6.387045 7.988411 10.138996 3.502342 38 H 3.790664 1.918033 4.052448 9.735673 1.934195 39 H 5.278759 3.547560 4.961022 11.534007 2.710216 40 H 7.585681 6.077940 5.812762 15.070673 4.730638 41 H 7.581331 5.308059 5.863105 13.997148 4.714215 42 H 6.408234 3.228129 2.153025 12.889948 4.016608 43 H 3.359195 7.333951 8.685263 7.747060 5.836959 44 H 7.096512 2.103214 2.150372 11.896153 4.961016 45 H 4.110774 8.232096 9.847191 5.633579 7.114139 46 H 2.448770 5.855275 8.014556 5.652753 4.867460 47 H 5.846805 9.645818 11.408740 3.494072 8.907342 48 H 4.844189 7.734165 9.888665 3.495066 7.260304 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905962 3.071289 0.000000 15 C 1.505874 2.910059 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816927 4.490679 17 C 3.574137 3.638708 1.397078 3.634498 4.922510 18 C 3.676110 4.454728 5.914298 4.280857 2.220987 19 C 4.439018 4.407575 2.451902 4.836570 5.829144 20 C 4.748551 4.805075 2.442744 4.687707 6.175440 21 C 4.909780 2.534112 3.633831 6.128844 5.438501 22 C 3.914295 4.586428 6.197468 4.757153 2.438840 23 C 5.073919 5.089430 2.798059 5.179644 6.532024 24 C 4.942439 5.578908 7.052948 5.334135 3.584941 25 C 5.644358 3.478850 4.239357 6.574723 6.147071 26 C 6.173922 6.692848 8.339566 6.622296 4.732148 27 C 5.223011 5.861187 7.080200 5.364649 4.123102 28 C 7.365743 7.827420 9.446231 7.695297 5.979720 29 C 6.585775 7.126578 8.350184 6.638811 5.508792 30 C 7.548145 8.022528 9.456566 7.707664 6.309805 31 C 8.922523 9.346023 10.756584 9.013155 7.720205 32 H 1.094174 2.815657 2.634015 2.149812 2.107443 33 H 2.795787 1.092980 3.466874 4.149211 2.577140 34 H 2.767885 1.089831 2.828910 4.236839 3.132215 35 H 2.167270 4.189826 3.543726 1.090961 2.747684 36 H 2.172212 4.239967 2.697136 1.092981 3.442974 37 H 2.164234 4.703043 4.012204 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786408 3.751434 39 H 3.765820 3.871016 2.130968 3.652402 4.951293 40 H 5.148228 5.092752 3.427750 5.610334 6.468224 41 H 5.633058 5.711793 3.427783 5.396661 7.033687 42 H 5.102968 2.873784 3.942860 6.408165 5.625380 43 H 4.948133 5.465990 7.199554 5.796258 3.498656 44 H 6.490794 4.461880 5.037062 7.289110 6.982484 45 H 6.362254 6.847464 8.599844 6.940566 4.864051 46 H 4.569758 5.288683 6.245773 4.588893 3.715519 47 H 8.305366 8.716507 10.424865 8.676478 6.876315 48 H 7.048095 7.574840 8.606507 6.958524 6.138911 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647074 6.825851 0.000000 19 C 1.385328 2.783653 8.006256 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780712 4.309392 6.825463 4.542752 4.997968 22 C 6.662411 7.301430 1.373774 8.015109 8.567307 23 C 2.368762 2.386308 8.654921 1.387139 1.386293 24 C 7.923571 7.808566 1.470282 9.274588 9.176897 25 C 4.911555 4.343191 7.248853 5.584721 5.077665 26 C 9.128342 9.159868 2.511315 10.495038 10.526236 27 C 8.135576 7.601474 2.482540 9.435169 8.970616 28 C 10.326786 10.156995 3.780646 11.685571 11.535919 29 C 9.456818 8.770472 3.762591 10.739545 10.129396 30 C 10.480088 9.988366 4.273818 11.802684 11.361751 31 C 11.826327 11.206961 5.702427 13.134423 12.570542 32 H 2.737661 3.857590 4.307774 3.969226 4.824952 33 H 4.139918 4.492675 3.629298 5.471883 5.749298 34 H 2.893153 4.122406 4.795657 4.169475 5.116981 35 H 4.552612 3.846628 4.097759 5.571065 4.995233 36 H 3.350595 3.008891 5.347734 4.132577 3.848754 37 H 4.529785 4.636193 4.297519 5.491718 5.579580 38 H 4.023314 2.901060 4.937638 5.078279 4.221735 39 H 3.352659 1.084100 6.619839 3.867694 2.148321 40 H 2.153002 3.867034 8.656458 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713559 4.803099 7.100272 4.404027 5.371277 43 H 7.581159 8.341257 2.220492 8.922881 9.593645 44 H 5.797981 4.893561 7.951633 6.367814 5.534700 45 H 9.244486 9.545329 2.745951 10.615050 10.887091 46 H 7.382621 6.651742 2.670350 8.635524 8.007083 47 H 11.252840 11.182430 4.655924 12.621121 12.560775 48 H 9.802593 8.859399 4.629924 11.029726 10.183935 21 22 23 24 25 21 C 0.000000 22 C 6.877421 0.000000 23 C 5.077694 8.854583 0.000000 24 C 7.818408 2.538797 9.810914 0.000000 25 C 2.090848 7.664125 5.633183 7.941803 0.000000 26 C 8.836340 3.026371 11.107255 1.403722 9.031749 27 C 8.012813 3.777843 9.779378 1.403186 7.785415 28 C 9.878640 4.410262 12.213934 2.425888 9.860592 29 C 9.146458 4.959903 11.014460 2.426736 8.727978 30 C 10.024415 5.219503 12.177624 2.803733 9.726644 31 C 11.251577 6.624502 13.448934 4.232361 10.804302 32 H 4.950409 4.211526 4.843381 5.688450 6.038294 33 H 3.198678 3.825820 6.132202 4.658517 3.871195 34 H 2.647013 4.614410 5.108436 6.060741 4.137700 35 H 6.409804 4.870106 5.729256 4.901195 6.526825 36 H 6.153740 5.781039 4.317539 6.398690 6.581935 37 H 7.009684 4.633119 5.933633 5.357241 7.592941 38 H 3.677270 5.672022 5.125401 5.631666 3.139258 39 H 4.688482 7.286273 3.373036 7.433563 4.278388 40 H 5.056708 8.514595 2.162696 9.988505 6.335447 41 H 5.779983 9.440097 2.145456 9.849830 5.541092 42 H 1.081146 6.945646 5.174992 8.208198 3.150455 43 H 7.615741 1.080603 9.825934 2.949027 8.472660 44 H 3.136572 8.481989 6.223824 8.503446 1.081481 45 H 8.966284 2.729003 11.346231 2.165736 9.388254 46 H 7.435520 4.043633 8.881087 2.147222 7.105696 47 H 10.715494 5.069232 13.200457 3.408799 10.756839 48 H 9.491923 5.901957 11.172416 3.409933 8.851321 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384969 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810322 6.141205 8.078237 7.520692 8.394317 33 H 5.713543 5.001428 6.822997 6.236719 7.054051 34 H 7.069138 6.543652 8.293941 7.849549 8.644574 35 H 6.250608 4.675096 7.189143 5.864184 7.028534 36 H 7.703172 6.355293 8.761085 7.597347 8.719967 37 H 6.535831 5.526971 7.629409 6.781189 7.741310 38 H 6.938668 5.313801 7.798673 6.388886 7.563662 39 H 8.814442 7.047688 9.703773 8.124296 9.401506 40 H 11.150264 10.257105 12.389612 11.588936 12.596367 41 H 11.225224 9.512301 12.162002 10.593465 11.879495 42 H 9.158356 8.561467 10.280662 9.750907 10.556016 43 H 2.918307 4.324916 4.255253 5.325339 5.301185 44 H 9.591205 8.198410 10.307807 9.019920 10.049499 45 H 1.084885 3.405051 2.129971 3.874912 3.388710 46 H 3.393568 1.084066 3.873007 2.146936 3.397820 47 H 2.146622 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372950 3.252749 0.000000 34 H 10.006950 2.606954 1.778978 0.000000 35 H 8.269760 3.059443 4.264337 4.748569 0.000000 36 H 9.998915 2.497142 4.716196 4.527711 1.776072 37 H 9.049554 2.474157 4.854293 4.877785 1.774177 38 H 8.732482 4.034368 2.600163 3.460763 3.491312 39 H 10.551409 4.317824 4.530160 4.581357 3.545450 40 H 13.954819 4.493959 6.149606 4.650793 6.440400 41 H 13.025433 5.804769 6.602339 6.116548 5.557059 42 H 11.829126 4.915052 3.581076 2.547075 6.845660 43 H 6.635595 5.143539 4.668227 5.397305 5.925748 44 H 11.030268 6.969232 4.766145 5.189908 7.121398 45 H 4.580940 6.844462 5.882386 7.062766 6.728406 46 H 4.596872 5.573631 4.553555 6.064058 3.795148 47 H 2.675999 8.956160 7.692031 9.118091 8.215910 48 H 2.676147 8.048906 6.751089 8.390802 6.068328 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989150 4.821374 0.000000 39 H 3.168932 4.710451 2.413392 0.000000 40 H 4.934396 6.134931 6.056882 4.951040 0.000000 41 H 4.520616 6.287829 4.769805 2.498790 4.300467 42 H 6.420554 7.187156 4.508542 5.358097 4.699660 43 H 6.815096 5.591643 6.668433 8.347608 9.354147 44 H 7.265827 8.338630 3.663343 4.662982 7.153766 45 H 8.025184 6.770068 7.443701 9.311965 11.181408 46 H 5.509739 4.888512 4.439896 6.042284 9.509494 47 H 9.753355 8.555226 8.815575 10.755973 13.287158 48 H 7.833370 7.177401 6.498187 8.107719 11.936761 41 42 43 44 45 41 H 0.000000 42 H 6.243006 0.000000 43 H 10.485625 7.610934 0.000000 44 H 5.809036 4.167619 9.292792 0.000000 45 H 11.658403 9.165868 2.251709 10.029775 0.000000 46 H 8.501100 8.045783 4.797902 7.494995 4.298276 47 H 13.209129 11.070241 4.702128 11.210005 2.451774 48 H 10.543278 10.183855 6.347926 9.027192 4.959754 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740234 0.0623684 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5506063478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3537 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3153 591. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000523 -0.000003241 -0.000002216 2 9 0.000000351 -0.000002433 -0.000000727 3 9 -0.000000185 0.000001392 -0.000000076 4 8 -0.000000220 0.000001515 0.000000619 5 7 0.000000016 -0.000001133 0.000003112 6 7 0.000000114 -0.000000249 -0.000001447 7 7 -0.000000190 0.000000319 0.000003924 8 7 -0.000000076 -0.000001165 0.000005477 9 7 -0.000000314 0.000002592 -0.000000208 10 6 -0.000000045 0.000000076 0.000000132 11 6 0.000000109 -0.000000399 -0.000001690 12 6 0.000000128 -0.000001362 0.000001414 13 6 -0.000000094 0.000000405 0.000000022 14 6 -0.000000017 0.000001104 -0.000002950 15 6 0.000000249 -0.000001114 -0.000001687 16 6 0.000000099 -0.000000842 -0.000000344 17 6 -0.000000264 0.000002010 0.000000454 18 6 0.000000165 -0.000001226 -0.000001596 19 6 0.000000186 -0.000000549 -0.000000328 20 6 -0.000000344 0.000002386 0.000000366 21 6 0.000000117 -0.000001941 0.000003998 22 6 0.000000490 -0.000002887 -0.000001956 23 6 -0.000000177 0.000001095 -0.000000080 24 6 0.000000131 -0.000000418 -0.000001287 25 6 -0.000000349 0.000000317 0.000005395 26 6 0.000000309 -0.000001334 -0.000001437 27 6 -0.000000113 0.000001317 -0.000000915 28 6 0.000000134 -0.000000577 -0.000001173 29 6 -0.000000239 0.000002055 -0.000000506 30 6 -0.000000104 0.000001153 -0.000000764 31 6 -0.000000364 0.000001896 -0.000000348 32 1 0.000000297 -0.000001398 -0.000002186 33 1 0.000000138 -0.000001539 0.000001484 34 1 0.000000320 -0.000002588 0.000000940 35 1 -0.000000170 0.000002140 -0.000002538 36 1 -0.000000081 0.000001614 -0.000002968 37 1 0.000000083 0.000000744 -0.000004231 38 1 -0.000000309 0.000001589 0.000001863 39 1 -0.000000442 0.000003023 0.000000717 40 1 0.000000229 -0.000001562 -0.000000724 41 1 -0.000000535 0.000003645 0.000000638 42 1 0.000000272 -0.000003151 0.000003617 43 1 0.000000622 -0.000003913 -0.000002135 44 1 -0.000000440 0.000001206 0.000006330 45 1 0.000000464 -0.000002653 -0.000001818 46 1 -0.000000235 0.000001988 -0.000000674 47 1 0.000000224 -0.000001294 -0.000001309 48 1 -0.000000461 0.000003386 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006330 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000022 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 37 DE= 6.05D-11 DEPred=-3.67D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00017 0.00220 0.00268 0.00327 0.00489 Eigenvalues --- 0.00563 0.00989 0.01243 0.01380 0.01492 Eigenvalues --- 0.01798 0.01843 0.01890 0.02050 0.02063 Eigenvalues --- 0.02125 0.02132 0.02157 0.02166 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02207 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02282 0.02459 Eigenvalues --- 0.02476 0.02507 0.02923 0.03824 0.04695 Eigenvalues --- 0.04833 0.04915 0.05447 0.05587 0.05672 Eigenvalues --- 0.05766 0.05868 0.05931 0.06188 0.06774 Eigenvalues --- 0.07073 0.08001 0.08861 0.09333 0.12418 Eigenvalues --- 0.13584 0.15145 0.15523 0.15903 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16019 Eigenvalues --- 0.16056 0.16090 0.16351 0.16561 0.17302 Eigenvalues --- 0.17969 0.18708 0.19813 0.20869 0.21956 Eigenvalues --- 0.22489 0.22730 0.23169 0.23723 0.23921 Eigenvalues --- 0.24122 0.24539 0.24736 0.24955 0.25027 Eigenvalues --- 0.25149 0.25788 0.25831 0.26165 0.26590 Eigenvalues --- 0.27747 0.28326 0.29203 0.30050 0.31522 Eigenvalues --- 0.31824 0.32776 0.33848 0.34380 0.34446 Eigenvalues --- 0.34499 0.34539 0.34714 0.34876 0.35157 Eigenvalues --- 0.35400 0.35414 0.35432 0.35476 0.35502 Eigenvalues --- 0.35546 0.35614 0.35875 0.36018 0.36256 Eigenvalues --- 0.37261 0.41166 0.41507 0.41969 0.42475 Eigenvalues --- 0.42702 0.43208 0.44333 0.45479 0.45852 Eigenvalues --- 0.46494 0.46884 0.47166 0.47538 0.47588 Eigenvalues --- 0.47828 0.48442 0.49540 0.51330 0.51830 Eigenvalues --- 0.52981 0.54113 0.55364 0.56543 0.60931 Eigenvalues --- 0.63982 0.65310 1.25933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.26632727D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40600 0.59400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 0.00000 -0.00000 0.00000 0.00000 3.23542 R3 2.55534 -0.00000 0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R5 2.65667 0.00000 -0.00000 0.00000 0.00000 2.65667 R6 1.84691 0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 0.00000 0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 -0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 -0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 0.00000 0.00000 0.00000 0.00000 2.19846 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 0.00000 0.00000 0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 -0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 0.00000 -0.00000 0.00000 0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 0.00000 -0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59606 0.00000 -0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 0.00000 -0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 0.00000 0.00000 0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 -0.00000 -0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 -0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64949 -0.00000 -0.00000 0.00000 0.00000 2.64949 R50 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69972 -0.00000 -0.00000 0.00000 -0.00000 2.69972 A1 1.56310 -0.00000 -0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 -0.00000 0.00000 -0.00000 1.86981 A3 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A4 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 0.00000 -0.00000 0.00000 0.00000 2.27472 A6 1.95698 0.00000 -0.00000 0.00000 0.00000 1.95698 A7 1.79356 -0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79174 -0.00000 -0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90834 0.00000 -0.00000 0.00000 0.00000 1.90834 A14 1.92579 0.00000 -0.00000 0.00000 0.00000 1.92579 A15 1.94243 0.00000 0.00000 -0.00000 -0.00000 1.94243 A16 1.97246 -0.00000 -0.00000 0.00000 0.00000 1.97246 A17 1.85453 -0.00000 -0.00000 0.00000 0.00000 1.85453 A18 1.92003 -0.00000 0.00000 -0.00000 -0.00000 1.92003 A19 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A20 1.87162 0.00000 0.00000 -0.00000 0.00000 1.87162 A21 1.94723 0.00000 -0.00000 0.00000 0.00000 1.94723 A22 1.89202 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A23 1.87701 -0.00000 -0.00000 -0.00000 -0.00000 1.87701 A24 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A25 1.94520 -0.00000 0.00000 0.00000 0.00000 1.94520 A26 1.90544 0.00000 -0.00000 0.00000 0.00000 1.90544 A27 2.14826 0.00000 -0.00000 0.00000 0.00000 2.14826 A28 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A29 2.02898 0.00000 -0.00000 0.00000 0.00000 2.02898 A30 1.92615 -0.00000 0.00000 -0.00000 0.00000 1.92615 A31 1.93090 -0.00000 -0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 -0.00000 -0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 0.00000 0.00000 -0.00000 0.00000 1.89940 A34 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.98163 0.00000 0.00000 0.00000 0.00000 1.98163 A37 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A38 2.19309 -0.00000 -0.00000 0.00000 0.00000 2.19309 A39 2.08306 0.00000 -0.00000 0.00000 0.00000 2.08306 A40 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A41 2.15837 0.00000 0.00000 -0.00000 -0.00000 2.15837 A42 2.13457 0.00000 -0.00000 0.00000 0.00000 2.13457 A43 2.05644 -0.00000 -0.00000 0.00000 -0.00000 2.05644 A44 2.09215 -0.00000 0.00000 -0.00000 -0.00000 2.09215 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07738 -0.00000 0.00000 -0.00000 0.00000 2.07738 A47 2.20588 0.00000 -0.00000 0.00000 0.00000 2.20588 A48 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A49 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A50 2.12400 -0.00000 -0.00000 -0.00000 -0.00000 2.12400 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A53 2.09548 0.00000 -0.00000 0.00000 0.00000 2.09548 A54 1.92718 0.00000 -0.00000 0.00000 0.00000 1.92718 A55 2.14410 -0.00000 -0.00000 -0.00000 -0.00000 2.14410 A56 2.21189 -0.00000 0.00000 -0.00000 -0.00000 2.21189 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10549 -0.00000 -0.00000 -0.00000 -0.00000 2.10549 A59 2.25459 0.00000 -0.00000 0.00000 0.00000 2.25459 A60 2.06904 0.00000 -0.00000 -0.00000 -0.00000 2.06904 A61 2.08499 0.00000 0.00000 0.00000 0.00000 2.08499 A62 2.12915 -0.00000 -0.00000 -0.00000 -0.00000 2.12915 A63 2.12564 0.00000 -0.00000 0.00000 0.00000 2.12564 A64 2.08582 -0.00000 0.00000 -0.00000 -0.00000 2.08581 A65 2.07173 -0.00000 -0.00000 -0.00000 -0.00000 2.07173 A66 2.00205 -0.00000 0.00000 -0.00000 -0.00000 2.00205 A67 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A68 2.15821 0.00000 -0.00000 0.00000 0.00000 2.15821 A69 2.10998 -0.00000 0.00000 -0.00000 -0.00000 2.10998 A70 2.10204 0.00000 -0.00000 0.00000 0.00000 2.10204 A71 2.07116 -0.00000 -0.00000 -0.00000 -0.00000 2.07116 A72 2.11076 -0.00000 -0.00000 0.00000 0.00000 2.11076 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.606972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717901 2.564726 2 9 0 -3.568994 -1.136200 1.734998 3 9 0 -7.011168 -1.111542 -1.434073 4 8 0 -0.872850 0.284334 -1.260953 5 7 0 -2.126639 2.041251 0.724801 6 7 0 1.549199 -1.019206 0.232263 7 7 0 -1.818806 2.740833 -0.389713 8 7 0 -3.479204 3.763373 0.741460 9 7 0 8.655356 0.942160 -1.668783 10 6 0 -1.560496 -0.212011 -0.139703 11 6 0 -0.887465 -1.564370 0.258246 12 6 0 -1.435328 0.802082 1.022167 13 6 0 -3.037912 -0.458890 -0.475617 14 6 0 -0.806251 -2.517929 -0.936997 15 6 0 0.477587 -1.385509 0.868408 16 6 0 -3.968927 -0.904534 0.464211 17 6 0 -3.519235 -0.247375 -1.769995 18 6 0 2.651304 -0.970703 1.057280 19 6 0 -5.304498 -1.131165 0.174349 20 6 0 -4.851246 -0.460936 -2.112325 21 6 0 -3.117538 2.662648 1.382987 22 6 0 2.403742 -1.319082 2.362883 23 6 0 -5.722952 -0.899785 -1.127770 24 6 0 3.947347 -0.565847 0.493281 25 6 0 -2.660218 3.761305 -0.336157 26 6 0 5.116561 -0.541631 1.269675 27 6 0 4.026962 -0.191333 -0.856657 28 6 0 6.327452 -0.155054 0.719731 29 6 0 5.232917 0.196941 -1.418398 30 6 0 6.393129 0.217708 -0.631493 31 6 0 7.639965 0.616957 -1.203312 32 1 0 -1.528578 -2.012031 1.023616 33 1 0 -0.376901 1.026114 1.177562 34 1 0 -1.856315 0.404398 1.945395 35 1 0 -0.152240 -2.106396 -1.707132 36 1 0 -1.797663 -2.681942 -1.366892 37 1 0 -0.405895 -3.483786 -0.618021 38 1 0 -1.069490 1.239896 -1.319530 39 1 0 -2.815155 0.087462 -2.523275 40 1 0 -5.989617 -1.475590 0.939738 41 1 0 -5.211316 -0.293284 -3.121101 42 1 0 -3.531282 2.288487 2.309106 43 1 0 3.086903 -1.363090 3.198978 44 1 0 -2.673901 4.525945 -1.100839 45 1 0 5.088011 -0.829287 2.315340 46 1 0 3.125073 -0.208974 -1.457890 47 1 0 7.224578 -0.140767 1.329331 48 1 0 5.282587 0.485072 -2.463128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437256 0.000000 3 F 8.752681 4.678908 0.000000 4 O 4.613207 4.273504 6.297411 0.000000 5 N 5.079114 3.632779 6.201569 2.932910 0.000000 6 N 2.562356 5.335523 8.721530 3.129733 4.808407 7 N 5.934051 4.754887 6.549206 2.772775 1.351413 8 N 7.159843 5.000100 6.400977 4.786069 2.189844 9 N 9.352927 12.858462 15.802301 9.559590 11.099038 10 C 3.863249 2.898741 5.674008 1.405851 2.478926 11 C 2.833375 3.091072 6.369358 2.392883 3.841059 12 C 3.675577 2.969444 6.386318 2.407713 1.449785 13 C 5.018437 2.372260 4.139004 2.420047 2.919269 14 C 3.914993 4.084297 6.381692 2.821713 5.029028 15 C 1.750068 4.145836 7.839510 3.024274 4.306425 16 C 5.229867 1.352226 3.591875 3.738354 3.484191 17 C 6.259970 3.616278 3.612924 2.746851 3.660757 18 C 2.538076 6.259298 9.979481 4.401021 5.657840 19 C 6.536613 2.334015 2.345235 4.868597 4.523938 20 C 7.405405 4.111210 2.355541 4.136169 4.661943 21 C 5.962496 3.841741 6.110703 4.205403 1.342097 22 C 1.712112 6.008432 10.153840 5.141904 5.873627 23 C 7.497733 3.590386 1.340955 4.994334 5.001518 24 C 3.979284 7.639539 11.140086 5.199466 6.613915 25 C 7.076247 5.394545 6.624260 4.017370 2.090197 26 C 4.703066 8.718309 12.438523 6.554338 7.709223 27 C 4.976761 8.081337 11.091461 4.939421 6.734408 28 C 6.078095 9.996653 13.545203 7.480677 8.734726 29 C 6.294395 9.444301 12.313812 6.108421 7.884024 30 C 6.767269 10.328468 13.493932 7.293497 8.817669 31 C 8.191912 11.719557 14.754547 8.519506 10.056480 32 H 2.767317 2.331618 6.075352 3.304925 4.108049 33 H 3.275060 3.895613 7.443366 2.596643 2.072940 34 H 3.418458 2.313219 6.347549 3.355932 2.059663 35 H 4.383555 4.946084 6.936078 2.536523 5.197646 36 H 4.783589 3.892128 5.445300 3.108907 5.176096 37 H 3.819248 4.588361 7.065629 3.850992 5.940552 38 H 5.210587 4.606897 6.391081 0.977341 2.437012 39 H 6.470287 4.494276 4.497831 2.324816 3.852447 40 H 6.937962 2.570416 2.609804 5.841376 5.228477 41 H 8.361069 5.195136 2.599053 4.755637 5.454930 42 H 5.869794 3.472679 6.138500 4.881517 2.131706 43 H 2.446339 6.818774 11.113031 6.187458 6.700158 44 H 8.009493 6.395550 7.120687 4.610931 3.131479 45 H 4.434120 8.681862 12.669960 7.040020 7.925968 46 H 4.908614 7.474277 10.176373 4.033054 6.116218 47 H 6.776479 10.846965 14.533934 8.512263 9.621430 48 H 7.118119 9.929918 12.439635 6.274944 8.214695 6 7 8 9 10 6 N 0.000000 7 N 5.086080 0.000000 8 N 6.958246 2.254343 0.000000 9 N 7.613041 10.704173 12.689210 0.000000 10 C 3.234212 2.974646 4.501285 10.393932 0.000000 11 C 2.497041 4.452193 5.944363 10.052938 1.562117 12 C 3.584472 2.428831 3.609082 10.444268 1.547254 13 C 4.675108 3.425176 4.416280 11.837191 1.535104 14 C 3.026795 5.383249 7.029698 10.100977 2.553786 15 C 1.298927 4.887022 6.494867 8.873065 2.558743 16 C 5.524189 4.317512 4.701707 12.935705 2.577759 17 C 5.503979 3.704865 4.732348 12.232984 2.548678 18 C 1.377549 5.987585 7.752055 6.865791 4.443832 19 C 6.854856 5.240285 5.254505 14.232826 3.867949 20 C 6.839185 4.734386 5.279335 13.586526 3.844767 21 C 6.054638 2.198927 1.324370 12.283094 3.606470 22 C 2.315104 6.472218 7.941625 7.774974 4.817024 23 C 7.399199 5.388987 5.502133 14.505902 4.333054 24 C 2.454543 6.705397 8.599850 5.395734 5.555377 25 C 6.394965 1.323708 1.353515 11.737362 4.127375 26 C 3.745714 7.850316 9.628046 4.833139 6.832137 27 C 2.830270 6.556573 8.633436 4.833878 5.633306 28 C 4.880173 8.716568 10.560543 3.511127 7.934835 29 C 4.215859 7.566794 9.658441 3.511571 6.924793 30 C 5.073429 8.594213 10.579211 2.592001 7.980392 31 C 6.468024 9.728369 11.718277 1.163373 9.298760 32 H 3.329362 4.967036 6.102446 10.940236 2.143456 33 H 2.964251 2.734174 4.160175 9.470501 2.160796 34 H 4.069274 3.303493 3.919942 11.128642 2.194334 35 H 2.799666 5.292322 7.177638 9.320349 2.833498 36 H 4.064908 5.510156 6.986761 11.067559 2.768177 37 H 3.258762 6.387044 7.988412 10.139002 3.502342 38 H 3.790664 1.918033 4.052449 9.735668 1.934195 39 H 5.278759 3.547560 4.961027 11.534006 2.710216 40 H 7.585681 6.077938 5.812764 15.070671 4.730638 41 H 7.581331 5.308058 5.863111 13.997148 4.714215 42 H 6.408229 3.228129 2.153025 12.889931 4.016610 43 H 3.359195 7.333954 8.685263 7.747060 5.836959 44 H 7.096509 2.103214 2.150372 11.896139 4.961016 45 H 4.110774 8.232083 9.847172 5.633579 7.114134 46 H 2.448770 5.855280 8.014559 5.652753 4.867461 47 H 5.846806 9.645804 11.408718 3.494072 8.907337 48 H 4.844189 7.734164 9.888661 3.495066 7.260303 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530155 0.000000 14 C 1.531168 3.905962 3.071290 0.000000 15 C 1.505874 2.910058 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395945 3.816929 4.490679 17 C 3.574136 3.638708 1.397078 3.634498 4.922510 18 C 3.676110 4.454724 5.914297 4.280858 2.220987 19 C 4.439019 4.407575 2.451902 4.836572 5.829144 20 C 4.748551 4.805075 2.442744 4.687707 6.175440 21 C 4.909781 2.534112 3.633834 6.128846 5.438500 22 C 3.914295 4.586427 6.197467 4.757152 2.438840 23 C 5.073919 5.089431 2.798059 5.179646 6.532024 24 C 4.942439 5.578902 7.052946 5.334137 3.584941 25 C 5.644359 3.478850 4.239358 6.574723 6.147071 26 C 6.173922 6.692838 8.339564 6.622301 4.732148 27 C 5.223011 5.861184 7.080200 5.364649 4.123102 28 C 7.365744 7.827410 9.446228 7.695301 5.979720 29 C 6.585775 7.126573 8.350183 6.638812 5.508792 30 C 7.548145 8.022520 9.456564 7.707666 6.309805 31 C 8.922523 9.346015 10.756582 9.013158 7.720205 32 H 1.094174 2.815658 2.634015 2.149812 2.107443 33 H 2.795787 1.092980 3.466874 4.149210 2.577140 34 H 2.767885 1.089831 2.828911 4.236840 3.132214 35 H 2.167270 4.189825 3.543728 1.090962 2.747684 36 H 2.172211 4.239967 2.697137 1.092981 3.442974 37 H 2.164234 4.703043 4.012204 1.093120 2.718966 38 H 3.222796 2.410200 2.733633 3.786406 3.751435 39 H 3.765820 3.871016 2.130968 3.652401 4.951293 40 H 5.148229 5.092752 3.427750 5.610337 6.468224 41 H 5.633057 5.711794 3.427784 5.396661 7.033687 42 H 5.102970 2.873783 3.942864 6.408168 5.625378 43 H 4.948133 5.465991 7.199554 5.796257 3.498656 44 H 6.490794 4.461880 5.037062 7.289110 6.982485 45 H 6.362256 6.847453 8.599840 6.940572 4.864052 46 H 4.569758 5.288684 6.245775 4.588890 3.715519 47 H 8.305366 8.716495 10.424861 8.676483 6.876316 48 H 7.048094 7.574837 8.606507 6.958523 6.138911 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647072 6.825851 0.000000 19 C 1.385328 2.783653 8.006255 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780714 4.309396 6.825457 4.542755 4.997972 22 C 6.662410 7.301430 1.373774 8.015108 8.567307 23 C 2.368762 2.386308 8.654921 1.387139 1.386293 24 C 7.923570 7.808565 1.470282 9.274586 9.176897 25 C 4.911554 4.343193 7.248850 5.584721 5.077666 26 C 9.128339 9.159866 2.511315 10.495036 10.526235 27 C 8.135576 7.601475 2.482540 9.435169 8.970617 28 C 10.326783 10.156993 3.780646 11.685569 11.535918 29 C 9.456817 8.770473 3.762591 10.739545 10.129396 30 C 10.480085 9.988365 4.273818 11.802683 11.361751 31 C 11.826325 11.206960 5.702427 13.134421 12.570542 32 H 2.737661 3.857588 4.307774 3.969226 4.824950 33 H 4.139918 4.492675 3.629294 5.471883 5.749299 34 H 2.893153 4.122406 4.795652 4.169476 5.116982 35 H 4.552615 3.846630 4.097760 5.571069 4.995235 36 H 3.350598 3.008890 5.347735 4.132581 3.848754 37 H 4.529786 4.636193 4.297521 5.491720 5.579580 38 H 4.023313 2.901059 4.937639 5.078277 4.221733 39 H 3.352659 1.084100 6.619839 3.867694 2.148321 40 H 2.153002 3.867034 8.656457 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713563 4.803104 7.100265 4.404033 5.371283 43 H 7.581158 8.341257 2.220493 8.922880 9.593646 44 H 5.797980 4.893561 7.951630 6.367813 5.534700 45 H 9.244483 9.545326 2.745952 10.615047 10.887090 46 H 7.382622 6.651744 2.670350 8.635526 8.007086 47 H 11.252836 11.182428 4.655924 12.621118 12.560773 48 H 9.802593 8.859400 4.629924 11.029727 10.183936 21 22 23 24 25 21 C 0.000000 22 C 6.877419 0.000000 23 C 5.077698 8.854582 0.000000 24 C 7.818399 2.538798 9.810913 0.000000 25 C 2.090848 7.664126 5.633183 7.941796 0.000000 26 C 8.836325 3.026371 11.107253 1.403722 9.031736 27 C 8.012808 3.777843 9.779379 1.403186 7.785413 28 C 9.878623 4.410262 12.213932 2.425888 9.860577 29 C 9.146451 4.959903 11.014461 2.426736 8.727973 30 C 10.024402 5.219504 12.177623 2.803733 9.726633 31 C 11.251563 6.624502 13.448933 4.232361 10.804289 32 H 4.950410 4.211526 4.843380 5.688450 6.038295 33 H 3.198677 3.825820 6.132202 4.658509 3.871195 34 H 2.647013 4.614408 5.108436 6.060735 4.137700 35 H 6.409806 4.870105 5.729259 4.901196 6.526825 36 H 6.153743 5.781039 4.317541 6.398691 6.581934 37 H 7.009685 4.633119 5.933633 5.357245 7.592942 38 H 3.677271 5.672025 5.125400 5.631664 3.139259 39 H 4.688486 7.286274 3.373036 7.433563 4.278390 40 H 5.056710 8.514593 2.162696 9.988504 6.335446 41 H 5.779988 9.440098 2.145456 9.849831 5.541093 42 H 1.081146 6.945642 5.174999 8.208188 3.150454 43 H 7.615739 1.080603 9.825933 2.949027 8.472662 44 H 3.136572 8.481990 6.223824 8.503440 1.081481 45 H 8.966265 2.729003 11.346229 2.165736 9.388238 46 H 7.435522 4.043633 8.881089 2.147222 7.105701 47 H 10.715473 5.069232 13.200454 3.408799 10.756821 48 H 9.491919 5.901957 11.172417 3.409934 8.851319 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384969 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810323 6.141205 8.078238 7.520692 8.394317 33 H 5.713531 5.001423 6.822985 6.236713 7.054042 34 H 7.069128 6.543649 8.293930 7.849544 8.644566 35 H 6.250611 4.675095 7.189146 5.864183 7.028536 36 H 7.703176 6.355292 8.761088 7.597347 8.719969 37 H 6.535839 5.526972 7.629417 6.781191 7.741315 38 H 6.938663 5.313802 7.798668 6.388885 7.563659 39 H 8.814440 7.047689 9.703771 8.124297 9.401505 40 H 11.150261 10.257105 12.389609 11.588935 12.596365 41 H 11.225224 9.512302 12.162002 10.593466 11.879495 42 H 9.158339 8.561461 10.280644 9.750899 10.556002 43 H 2.918308 4.324917 4.255253 5.325339 5.301185 44 H 9.591192 8.198409 10.307793 9.019916 10.049488 45 H 1.084885 3.405051 2.129970 3.874912 3.388710 46 H 3.393568 1.084066 3.873007 2.146936 3.397820 47 H 2.146622 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372940 3.252750 0.000000 34 H 10.006941 2.606955 1.778978 0.000000 35 H 8.269762 3.059443 4.264335 4.748569 0.000000 36 H 9.998917 2.497142 4.716195 4.527713 1.776072 37 H 9.049560 2.474156 4.854292 4.877785 1.774178 38 H 8.732478 4.034368 2.600164 3.460764 3.491311 39 H 10.551408 4.317822 4.530160 4.581357 3.545451 40 H 13.954817 4.493959 6.149606 4.650794 6.440404 41 H 13.025433 5.804768 6.602340 6.116549 5.557062 42 H 11.829111 4.915054 3.581075 2.547075 6.845662 43 H 6.635596 5.143539 4.668229 5.397304 5.925746 44 H 11.030255 6.969233 4.766145 5.189908 7.121398 45 H 4.580939 6.844464 5.882373 7.062754 6.728411 46 H 4.596872 5.573630 4.553556 6.064058 3.795143 47 H 2.675999 8.956161 7.692017 9.118078 8.215914 48 H 2.676148 8.048905 6.751085 8.390798 6.068326 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989147 4.821373 0.000000 39 H 3.168929 4.710450 2.413391 0.000000 40 H 4.934400 6.134933 6.056881 4.951040 0.000000 41 H 4.520615 6.287828 4.769804 2.498790 4.300467 42 H 6.420558 7.187158 4.508544 5.358102 4.699665 43 H 6.815096 5.591643 6.668437 8.347609 9.354145 44 H 7.265825 8.338630 3.663343 4.662983 7.153765 45 H 8.025190 6.770079 7.443696 9.311963 11.181405 46 H 5.509735 4.888508 4.439901 6.042286 9.509495 47 H 9.753360 8.555236 8.815568 10.755970 13.287154 48 H 7.833368 7.177401 6.498188 8.107721 11.936761 41 42 43 44 45 41 H 0.000000 42 H 6.243013 0.000000 43 H 10.485625 7.610930 0.000000 44 H 5.809036 4.167619 9.292795 0.000000 45 H 11.658401 9.165847 2.251710 10.029759 0.000000 46 H 8.501103 8.045783 4.797903 7.495001 4.298277 47 H 13.209128 11.070219 4.702128 11.209987 2.451773 48 H 10.543280 10.183850 6.347927 9.027191 4.959754 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740232 0.0623685 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5506921069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1635 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3392 449. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000537 -0.000003224 -0.000002196 2 9 0.000000367 -0.000002428 -0.000000729 3 9 -0.000000211 0.000001392 -0.000000086 4 8 -0.000000220 0.000001558 0.000000633 5 7 -0.000000014 -0.000001044 0.000003077 6 7 0.000000054 -0.000000240 -0.000001451 7 7 -0.000000186 0.000000350 0.000003946 8 7 -0.000000070 -0.000001163 0.000005440 9 7 -0.000000249 0.000002604 -0.000000229 10 6 -0.000000039 0.000000082 0.000000097 11 6 0.000000154 -0.000000420 -0.000001713 12 6 0.000000119 -0.000001360 0.000001363 13 6 -0.000000087 0.000000397 0.000000067 14 6 -0.000000033 0.000001111 -0.000002941 15 6 0.000000253 -0.000001081 -0.000001727 16 6 0.000000175 -0.000000831 -0.000000336 17 6 -0.000000276 0.000002029 0.000000438 18 6 0.000000193 -0.000001240 -0.000001573 19 6 0.000000091 -0.000000554 -0.000000391 20 6 -0.000000331 0.000002387 0.000000359 21 6 0.000000115 -0.000002008 0.000004019 22 6 0.000000488 -0.000002880 -0.000001929 23 6 -0.000000130 0.000001078 -0.000000031 24 6 0.000000107 -0.000000424 -0.000001298 25 6 -0.000000323 0.000000282 0.000005382 26 6 0.000000376 -0.000001336 -0.000001426 27 6 -0.000000086 0.000001335 -0.000000919 28 6 0.000000177 -0.000000495 -0.000001496 29 6 0.000000012 0.000002091 -0.000000375 30 6 0.000000048 0.000001187 -0.000000790 31 6 -0.000000787 0.000001767 -0.000000177 32 1 0.000000281 -0.000001413 -0.000002166 33 1 0.000000148 -0.000001555 0.000001482 34 1 0.000000311 -0.000002611 0.000000960 35 1 -0.000000181 0.000002135 -0.000002525 36 1 -0.000000089 0.000001605 -0.000002979 37 1 0.000000090 0.000000733 -0.000004234 38 1 -0.000000302 0.000001573 0.000001887 39 1 -0.000000457 0.000003022 0.000000719 40 1 0.000000240 -0.000001562 -0.000000720 41 1 -0.000000528 0.000003642 0.000000655 42 1 0.000000251 -0.000003163 0.000003650 43 1 0.000000643 -0.000003907 -0.000002144 44 1 -0.000000439 0.000001218 0.000006326 45 1 0.000000410 -0.000002702 -0.000001791 46 1 -0.000000279 0.000002007 -0.000000683 47 1 0.000000174 -0.000001330 -0.000001316 48 1 -0.000000497 0.000003386 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006326 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000048 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 38 DE= -2.32D-11 DEPred=-1.61D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00010 0.00192 0.00297 0.00353 0.00489 Eigenvalues --- 0.00533 0.00978 0.01193 0.01378 0.01488 Eigenvalues --- 0.01795 0.01829 0.01890 0.02050 0.02064 Eigenvalues --- 0.02125 0.02132 0.02155 0.02166 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02260 0.02267 0.02283 0.02457 Eigenvalues --- 0.02462 0.02506 0.02925 0.03816 0.04697 Eigenvalues --- 0.04818 0.04885 0.05436 0.05591 0.05674 Eigenvalues --- 0.05774 0.05874 0.05901 0.06206 0.06774 Eigenvalues --- 0.06997 0.07957 0.08958 0.09337 0.12307 Eigenvalues --- 0.14619 0.14938 0.15371 0.15877 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16025 Eigenvalues --- 0.16048 0.16089 0.16325 0.16617 0.17282 Eigenvalues --- 0.17945 0.18534 0.19335 0.21652 0.21974 Eigenvalues --- 0.22561 0.22678 0.23197 0.23599 0.24004 Eigenvalues --- 0.24178 0.24539 0.24745 0.24959 0.25013 Eigenvalues --- 0.25157 0.25795 0.25827 0.26237 0.26571 Eigenvalues --- 0.27745 0.28340 0.29230 0.30134 0.31616 Eigenvalues --- 0.31960 0.32691 0.34093 0.34389 0.34458 Eigenvalues --- 0.34499 0.34567 0.34721 0.34874 0.35163 Eigenvalues --- 0.35400 0.35410 0.35419 0.35488 0.35504 Eigenvalues --- 0.35581 0.35669 0.35891 0.36041 0.36460 Eigenvalues --- 0.37255 0.41075 0.41799 0.42246 0.42383 Eigenvalues --- 0.42710 0.43319 0.44355 0.45646 0.46419 Eigenvalues --- 0.46565 0.46964 0.47264 0.47554 0.47628 Eigenvalues --- 0.47737 0.48425 0.49626 0.51350 0.52145 Eigenvalues --- 0.52984 0.54662 0.55461 0.56596 0.60963 Eigenvalues --- 0.63856 0.66236 1.25499 Eigenvalue 1 is 9.51D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50694 -0.50532 -0.47038 -0.46876 -0.06616 D104 D86 D63 D67 D65 1 -0.06456 -0.06113 -0.06005 -0.05909 -0.05782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.26899127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55940 0.44060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 -0.00000 0.00000 0.00000 3.23542 R3 2.55534 -0.00000 0.00000 0.00000 0.00000 2.55534 R4 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 0.00000 -0.00000 0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 -0.00000 0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 0.00000 -0.00000 0.00000 2.55777 R15 2.19846 0.00000 -0.00000 0.00000 0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 0.00000 -0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 0.00000 0.00000 -0.00000 0.00000 2.06769 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 -0.00000 0.00000 -0.00000 0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 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-0.00000 0.00000 0.00004 D114 -3.14093 0.00000 0.00000 -0.00000 -0.00000 -3.14093 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00012 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D120 -0.00115 -0.00000 -0.00000 0.00000 0.00000 -0.00115 D121 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.196384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751010 -1.717866 2.564736 2 9 0 -3.568999 -1.136214 1.734991 3 9 0 -7.011158 -1.111559 -1.434096 4 8 0 -0.872848 0.284351 -1.260939 5 7 0 -2.126658 2.041253 0.724814 6 7 0 1.549203 -1.019199 0.232264 7 7 0 -1.818819 2.740844 -0.389693 8 7 0 -3.479237 3.763364 0.741468 9 7 0 8.655370 0.942112 -1.668802 10 6 0 -1.560498 -0.212002 -0.139696 11 6 0 -0.887462 -1.564359 0.258252 12 6 0 -1.435342 0.802087 1.022179 13 6 0 -3.037911 -0.458888 -0.475617 14 6 0 -0.806244 -2.517917 -0.936992 15 6 0 0.477590 -1.385492 0.868413 16 6 0 -3.968927 -0.904543 0.464204 17 6 0 -3.519229 -0.247368 -1.769997 18 6 0 2.651309 -0.970689 1.057281 19 6 0 -5.304496 -1.131181 0.174333 20 6 0 -4.851237 -0.460935 -2.112334 21 6 0 -3.117569 2.662639 1.382992 22 6 0 2.403745 -1.319052 2.362888 23 6 0 -5.722945 -0.899795 -1.127786 24 6 0 3.947353 -0.565845 0.493277 25 6 0 -2.660239 3.761309 -0.336141 26 6 0 5.116568 -0.541633 1.269670 27 6 0 4.026969 -0.191340 -0.856663 28 6 0 6.327462 -0.155068 0.719722 29 6 0 5.232926 0.196922 -1.418408 30 6 0 6.393139 0.217685 -0.631505 31 6 0 7.639977 0.616920 -1.203328 32 1 0 -1.528572 -2.012023 1.023622 33 1 0 -0.376917 1.026124 1.177581 34 1 0 -1.856332 0.404397 1.945403 35 1 0 -0.152236 -2.106380 -1.707127 36 1 0 -1.797656 -2.681935 -1.366886 37 1 0 -0.405882 -3.483772 -0.618017 38 1 0 -1.069491 1.239912 -1.319513 39 1 0 -2.815148 0.087477 -2.523271 40 1 0 -5.989616 -1.475615 0.939718 41 1 0 -5.211304 -0.293280 -3.121111 42 1 0 -3.531320 2.288469 2.309105 43 1 0 3.086906 -1.363052 3.198984 44 1 0 -2.673920 4.525953 -1.100819 45 1 0 5.088016 -0.829283 2.315336 46 1 0 3.125079 -0.208978 -1.457895 47 1 0 7.224588 -0.140784 1.329320 48 1 0 5.282596 0.485045 -2.463140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437260 0.000000 3 F 8.752686 4.678908 0.000000 4 O 4.613196 4.273504 6.297411 0.000000 5 N 5.079100 3.632782 6.201569 2.932910 0.000000 6 N 2.562356 5.335530 8.721529 3.129734 4.808423 7 N 5.934034 4.754891 6.549211 2.772776 1.351413 8 N 7.159831 5.000101 6.400970 4.786066 2.189844 9 N 9.352926 12.858477 15.802301 9.559599 11.099082 10 C 3.863242 2.898741 5.674008 1.405850 2.478926 11 C 2.833376 3.091070 6.369358 2.392883 3.841059 12 C 3.675565 2.969445 6.386317 2.407713 1.449785 13 C 5.018435 2.372260 4.139004 2.420048 2.919268 14 C 3.914999 4.084289 6.381685 2.821716 5.029028 15 C 1.750069 4.145839 7.839511 3.024269 4.306427 16 C 5.229869 1.352226 3.591875 3.738354 3.484192 17 C 6.259969 3.616278 3.612924 2.746851 3.660755 18 C 2.538076 6.259307 9.979482 4.401017 5.657852 19 C 6.536618 2.334015 2.345235 4.868597 4.523939 20 C 7.405405 4.111210 2.355541 4.136170 4.661940 21 C 5.962486 3.841741 6.110695 4.205401 1.342097 22 C 1.712112 6.008440 10.153843 5.141895 5.873626 23 C 7.497736 3.590386 1.340955 4.994334 5.001518 24 C 3.979284 7.639550 11.140087 5.199467 6.613938 25 C 7.076231 5.394549 6.624262 4.017369 2.090197 26 C 4.703065 8.718322 12.438525 6.554338 7.709247 27 C 4.976762 8.081348 11.091460 4.939427 6.734439 28 C 6.078094 9.996667 13.545205 7.480680 8.734757 29 C 6.294395 9.444314 12.313811 6.108430 7.884062 30 C 6.767269 10.328482 13.493932 7.293504 8.817705 31 C 8.191911 11.719571 14.754547 8.519514 10.056521 32 H 2.767319 2.331616 6.075356 3.304925 4.108047 33 H 3.275042 3.895613 7.443366 2.596644 2.072939 34 H 3.418450 2.313220 6.347548 3.355932 2.059663 35 H 4.383561 4.946076 6.936066 2.536525 5.197647 36 H 4.783595 3.892115 5.445291 3.108914 5.176095 37 H 3.819259 4.588353 7.065624 3.850994 5.940553 38 H 5.210572 4.606899 6.391084 0.977341 2.437011 39 H 6.470283 4.494276 4.497831 2.324816 3.852443 40 H 6.937968 2.570416 2.609804 5.841376 5.228479 41 H 8.361069 5.195136 2.599053 4.755638 5.454927 42 H 5.869788 3.472676 6.138486 4.881514 2.131706 43 H 2.446339 6.818783 11.113036 6.187448 6.700153 44 H 8.009476 6.395555 7.120691 4.610930 3.131479 45 H 4.434118 8.681873 12.669962 7.040017 7.925987 46 H 4.908615 7.474287 10.176370 4.033062 6.116248 47 H 6.776477 10.846980 14.533937 8.512265 9.621461 48 H 7.118119 9.929931 12.439633 6.274955 8.214735 6 7 8 9 10 6 N 0.000000 7 N 5.086091 0.000000 8 N 6.958262 2.254343 0.000000 9 N 7.613041 10.704213 12.689269 0.000000 10 C 3.234217 2.974648 4.501283 10.393945 0.000000 11 C 2.497040 4.452194 5.944362 10.052938 1.562117 12 C 3.584489 2.428830 3.609081 10.444302 1.547254 13 C 4.675111 3.425179 4.416275 11.837200 1.535104 14 C 3.026789 5.383252 7.029695 10.100964 2.553786 15 C 1.298927 4.887021 6.494869 8.873065 2.558743 16 C 5.524193 4.317517 4.701705 12.935715 2.577759 17 C 5.503978 3.704867 4.732339 12.232986 2.548678 18 C 1.377549 5.987591 7.752070 6.865791 4.443835 19 C 6.854859 5.240291 5.254502 14.232833 3.867949 20 C 6.839184 4.734389 5.279325 13.586526 3.844767 21 C 6.054656 2.198928 1.324370 12.283149 3.606468 22 C 2.315105 6.472209 7.941626 7.774973 4.817022 23 C 7.399199 5.388993 5.502127 14.505904 4.333053 24 C 2.454543 6.705413 8.599878 5.395733 5.555383 25 C 6.394978 1.323708 1.353515 11.737412 4.127374 26 C 3.745714 7.850333 9.628077 4.833139 6.832143 27 C 2.830271 6.556600 8.633472 4.833878 5.633316 28 C 4.880173 8.716593 10.560583 3.511126 7.934843 29 C 4.215860 7.566828 9.658486 3.511571 6.924805 30 C 5.073430 8.594245 10.579258 2.592001 7.980403 31 C 6.468024 9.728406 11.718331 1.163373 9.298772 32 H 3.329362 4.967036 6.102443 10.940235 2.143456 33 H 2.964272 2.734171 4.160176 9.470541 2.160796 34 H 4.069292 3.303493 3.919942 11.128678 2.194334 35 H 2.799660 5.292325 7.177635 9.320338 2.833498 36 H 4.064903 5.510162 6.986756 11.067548 2.768178 37 H 3.258751 6.387046 7.988410 10.138978 3.502342 38 H 3.790666 1.918034 4.052447 9.735687 1.934195 39 H 5.278757 3.547560 4.961016 11.534006 2.710216 40 H 7.585684 6.077944 5.812762 15.070679 4.730638 41 H 7.581328 5.308060 5.863099 13.997143 4.714215 42 H 6.408249 3.228129 2.153025 12.889989 4.016606 43 H 3.359195 7.333941 8.685261 7.747058 5.836956 44 H 7.096519 2.103214 2.150372 11.896189 4.961016 45 H 4.110773 8.232093 9.847198 5.633578 7.114138 46 H 2.448771 5.855307 8.014592 5.652752 4.867472 47 H 5.846805 9.645827 11.408760 3.494072 8.907346 48 H 4.844190 7.734203 9.888711 3.495065 7.260317 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071286 0.000000 15 C 1.505874 2.910062 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816921 4.490681 17 C 3.574137 3.638707 1.397078 3.634497 4.922509 18 C 3.676110 4.454737 5.914299 4.280854 2.220987 19 C 4.439018 4.407575 2.451902 4.836564 5.829146 20 C 4.748551 4.805074 2.442744 4.687704 6.175440 21 C 4.909779 2.534112 3.633828 6.128842 5.438504 22 C 3.914295 4.586427 6.197468 4.757154 2.438840 23 C 5.073919 5.089430 2.798059 5.179640 6.532025 24 C 4.942439 5.578923 7.052951 5.334130 3.584941 25 C 5.644358 3.478850 4.239358 6.574724 6.147071 26 C 6.173922 6.692859 8.339569 6.622293 4.732148 27 C 5.223011 5.861211 7.080205 5.364640 4.123103 28 C 7.365743 7.827435 9.446234 7.695292 5.979720 29 C 6.585775 7.126604 8.350190 6.638801 5.508793 30 C 7.548145 8.022550 9.456571 7.707655 6.309805 31 C 8.922523 9.346047 10.756590 9.013146 7.720204 32 H 1.094174 2.815655 2.634018 2.149812 2.107444 33 H 2.795787 1.092980 3.466874 4.149213 2.577142 34 H 2.767885 1.089831 2.828910 4.236839 3.132220 35 H 2.167270 4.189828 3.543721 1.090961 2.747684 36 H 2.172211 4.239966 2.697133 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718966 38 H 3.222796 2.410199 2.733635 3.786410 3.751430 39 H 3.765822 3.871014 2.130968 3.652404 4.951292 40 H 5.148228 5.092753 3.427750 5.610327 6.468227 41 H 5.633059 5.711792 3.427784 5.396659 7.033686 42 H 5.102967 2.873784 3.942855 6.408161 5.625384 43 H 4.948134 5.465989 7.199554 5.796260 3.498656 44 H 6.490794 4.461880 5.037063 7.289111 6.982483 45 H 6.362254 6.847469 8.599843 6.940564 4.864050 46 H 4.569759 5.288711 6.245780 4.588882 3.715520 47 H 8.305365 8.716520 10.424868 8.676473 6.876315 48 H 7.048095 7.574870 8.606515 6.958512 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825849 0.000000 19 C 1.385328 2.783653 8.006259 0.000000 20 C 2.759313 1.391780 8.160545 2.425597 0.000000 21 C 3.780710 4.309386 6.825475 4.542750 4.997962 22 C 6.662414 7.301428 1.373774 8.015113 8.567306 23 C 2.368762 2.386308 8.654922 1.387139 1.386293 24 C 7.923576 7.808565 1.470282 9.274591 9.176895 25 C 4.911557 4.343190 7.248859 5.584724 5.077665 26 C 9.128346 9.159867 2.511315 10.495042 10.526234 27 C 8.135583 7.601475 2.482540 9.435173 8.970615 28 C 10.326792 10.156994 3.780646 11.685576 11.535918 29 C 9.456825 8.770474 3.762591 10.739550 10.129395 30 C 10.480094 9.988366 4.273818 11.802689 11.361750 31 C 11.826334 11.206962 5.702427 13.134428 12.570541 32 H 2.737662 3.857593 4.307774 3.969228 4.824956 33 H 4.139918 4.492674 3.629309 5.471883 5.749298 34 H 2.893153 4.122405 4.795669 4.169475 5.116980 35 H 4.552606 3.846624 4.097757 5.571058 4.995227 36 H 3.350587 3.008891 5.347732 4.132568 3.848752 37 H 4.529780 4.636193 4.297514 5.491713 5.579579 38 H 4.023315 2.901061 4.937636 5.078280 4.221736 39 H 3.352659 1.084100 6.619835 3.867694 2.148321 40 H 2.153002 3.867034 8.656462 1.083437 3.411818 41 H 3.843387 2.165810 8.929642 3.401576 1.084153 42 H 3.713554 4.803091 7.100287 4.404022 5.371268 43 H 7.581163 8.341255 2.220492 8.922886 9.593645 44 H 5.797985 4.893561 7.951636 6.367818 5.534701 45 H 9.244489 9.545326 2.745951 10.615053 10.887089 46 H 7.382628 6.651744 2.670350 8.635529 8.007083 47 H 11.252845 11.182429 4.655924 12.621126 12.560773 48 H 9.802601 8.859402 4.629924 11.029731 10.183935 21 22 23 24 25 21 C 0.000000 22 C 6.877424 0.000000 23 C 5.077690 8.854585 0.000000 24 C 7.818429 2.538797 9.810915 0.000000 25 C 2.090848 7.664120 5.633185 7.941817 0.000000 26 C 8.836357 3.026370 11.107256 1.403722 9.031758 27 C 8.012844 3.777843 9.779379 1.403186 7.785443 28 C 9.878664 4.410262 12.213935 2.425888 9.860609 29 C 9.146494 4.959903 11.014461 2.426736 8.728012 30 C 10.024448 5.219503 12.177625 2.803733 9.726672 31 C 11.251614 6.624501 13.448934 4.232360 10.804335 32 H 4.950406 4.211527 4.843384 5.688450 6.038293 33 H 3.198679 3.825818 6.132202 4.658535 3.871194 34 H 2.647013 4.614414 5.108435 6.060759 4.137700 35 H 6.409803 4.870108 5.729248 4.901190 6.526825 36 H 6.153736 5.781041 4.317533 6.398685 6.581935 37 H 7.009682 4.633121 5.933629 5.357232 7.592942 38 H 3.677269 5.672013 5.125402 5.631668 3.139258 39 H 4.688476 7.286269 3.373036 7.433560 4.278385 40 H 5.056707 8.514600 2.162696 9.988510 6.335451 41 H 5.779976 9.440096 2.145456 9.849827 5.541090 42 H 1.081146 6.945653 5.174985 8.208221 3.150454 43 H 7.615741 1.080603 9.825936 2.949027 8.472653 44 H 3.136572 8.481982 6.223827 8.503458 1.081481 45 H 8.966293 2.729002 11.346231 2.165736 9.388254 46 H 7.435555 4.043633 8.881088 2.147222 7.105730 47 H 10.715515 5.069231 13.200458 3.408799 10.756853 48 H 9.491966 5.901957 11.172417 3.409933 8.851365 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384969 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412604 2.411795 1.403236 1.402049 0.000000 31 C 3.718273 3.718506 2.452913 2.452867 1.428628 32 H 6.810322 6.141205 8.078237 7.520692 8.394316 33 H 5.713556 5.001458 6.823016 6.236752 7.054078 34 H 7.069153 6.543676 8.293959 7.849576 8.644598 35 H 6.250604 4.675086 7.189138 5.864173 7.028526 36 H 7.703169 6.355285 8.761080 7.597338 8.719960 37 H 6.535825 5.526955 7.629399 6.781171 7.741295 38 H 6.938667 5.313814 7.798676 6.388901 7.563672 39 H 8.814437 7.047687 9.703770 8.124296 9.401504 40 H 11.150270 10.257110 12.389618 11.588942 12.596373 41 H 11.225221 9.512298 12.161998 10.593461 11.879491 42 H 9.158378 8.561500 10.280690 9.750945 10.556051 43 H 2.918306 4.324916 4.255252 5.325338 5.301184 44 H 9.591212 8.198437 10.307821 9.019954 10.049526 45 H 1.084885 3.405051 2.129971 3.874912 3.388710 46 H 3.393568 1.084066 3.873007 2.146936 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.372979 3.252746 0.000000 34 H 10.006975 2.606951 1.778978 0.000000 35 H 8.269750 3.059443 4.264341 4.748570 0.000000 36 H 9.998906 2.497141 4.716197 4.527709 1.776072 37 H 9.049537 2.474157 4.854294 4.877784 1.774177 38 H 8.732494 4.034367 2.600162 3.460763 3.491313 39 H 10.551408 4.317827 4.530159 4.581355 3.545448 40 H 13.954825 4.493961 6.149607 4.650794 6.440392 41 H 13.025428 5.804774 6.602339 6.116548 5.557054 42 H 11.829165 4.915048 3.581078 2.547076 6.845657 43 H 6.635593 5.143540 4.668222 5.397308 5.925749 44 H 11.030300 6.969232 4.766144 5.189907 7.121399 45 H 4.580939 6.844461 5.882391 7.062775 6.728405 46 H 4.596871 5.573631 4.553591 6.064084 3.795134 47 H 2.675999 8.956160 7.692046 9.118107 8.215906 48 H 2.676147 8.048905 6.751126 8.390831 6.068315 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989154 4.821375 0.000000 39 H 3.168937 4.710454 2.413392 0.000000 40 H 4.934385 6.134925 6.056884 4.951040 0.000000 41 H 4.520616 6.287829 4.769806 2.498790 4.300467 42 H 6.420546 7.187153 4.508541 5.358090 4.699656 43 H 6.815098 5.591647 6.668423 8.347603 9.354154 44 H 7.265829 8.338631 3.663343 4.662979 7.153771 45 H 8.025183 6.770066 7.443695 9.311959 11.181413 46 H 5.509729 4.888492 4.439915 6.042285 9.509499 47 H 9.753351 8.555218 8.815576 10.755968 13.287164 48 H 7.833359 7.177379 6.498209 8.107721 11.936766 41 42 43 44 45 41 H 0.000000 42 H 6.242997 0.000000 43 H 10.485623 7.610940 0.000000 44 H 5.809036 4.167619 9.292782 0.000000 45 H 11.658398 9.165881 2.251707 10.029772 0.000000 46 H 8.501098 8.045817 4.797902 7.495028 4.298276 47 H 13.209125 11.070267 4.702126 11.210016 2.451774 48 H 10.543275 10.183898 6.347926 9.027236 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740236 0.0623683 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5502518349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1347 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1451 724. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000573 -0.000003240 -0.000002225 2 9 0.000000381 -0.000002434 -0.000000665 3 9 -0.000000129 0.000001407 -0.000000057 4 8 -0.000000228 0.000001517 0.000000616 5 7 0.000000057 -0.000000989 0.000003000 6 7 0.000000193 -0.000000204 -0.000001475 7 7 -0.000000267 0.000000437 0.000003820 8 7 -0.000000110 -0.000001157 0.000005584 9 7 -0.000000375 0.000002583 -0.000000172 10 6 0.000000022 0.000000026 0.000000130 11 6 0.000000087 -0.000000363 -0.000001767 12 6 0.000000144 -0.000001474 0.000001429 13 6 0.000000037 0.000000451 0.000000033 14 6 -0.000000013 0.000001117 -0.000002935 15 6 0.000000151 -0.000001150 -0.000001630 16 6 0.000000027 -0.000000873 -0.000000282 17 6 -0.000000325 0.000002020 0.000000351 18 6 0.000000320 -0.000001209 -0.000001509 19 6 0.000000066 -0.000000536 -0.000000442 20 6 -0.000000404 0.000002356 0.000000416 21 6 -0.000000025 -0.000001952 0.000004152 22 6 0.000000465 -0.000002886 -0.000002046 23 6 -0.000000137 0.000001099 -0.000000064 24 6 0.000000115 -0.000000447 -0.000001232 25 6 -0.000000147 0.000000129 0.000005294 26 6 0.000000114 -0.000001360 -0.000001480 27 6 -0.000000173 0.000001267 -0.000000789 28 6 0.000000082 -0.000000650 -0.000000941 29 6 -0.000000439 0.000002059 -0.000000650 30 6 -0.000000156 0.000001139 -0.000000712 31 6 0.000000048 0.000002022 -0.000000552 32 1 0.000000284 -0.000001414 -0.000002166 33 1 0.000000140 -0.000001532 0.000001482 34 1 0.000000304 -0.000002602 0.000000973 35 1 -0.000000177 0.000002134 -0.000002530 36 1 -0.000000088 0.000001610 -0.000002971 37 1 0.000000087 0.000000743 -0.000004231 38 1 -0.000000319 0.000001601 0.000001874 39 1 -0.000000435 0.000003014 0.000000708 40 1 0.000000253 -0.000001550 -0.000000719 41 1 -0.000000512 0.000003643 0.000000653 42 1 0.000000281 -0.000003148 0.000003636 43 1 0.000000574 -0.000003925 -0.000002158 44 1 -0.000000458 0.000001242 0.000006309 45 1 0.000000518 -0.000002649 -0.000001851 46 1 -0.000000236 0.000002002 -0.000000682 47 1 0.000000278 -0.000001295 -0.000001299 48 1 -0.000000443 0.000003421 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000040 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 39 DE= -1.32D-11 DEPred=-4.20D-12 R= 3.14D+00 Trust test= 3.14D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00222 0.00255 0.00344 0.00480 Eigenvalues --- 0.00542 0.00992 0.01252 0.01384 0.01491 Eigenvalues --- 0.01797 0.01835 0.01892 0.02048 0.02063 Eigenvalues --- 0.02125 0.02132 0.02155 0.02167 0.02174 Eigenvalues --- 0.02177 0.02187 0.02203 0.02207 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02283 0.02454 Eigenvalues --- 0.02473 0.02506 0.02935 0.03825 0.04692 Eigenvalues --- 0.04826 0.04890 0.05443 0.05592 0.05674 Eigenvalues --- 0.05780 0.05885 0.05918 0.06226 0.06772 Eigenvalues --- 0.07040 0.07949 0.08905 0.09341 0.12353 Eigenvalues --- 0.14406 0.14923 0.15189 0.15932 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16013 0.16025 Eigenvalues --- 0.16063 0.16091 0.16345 0.16608 0.17319 Eigenvalues --- 0.17941 0.18574 0.19708 0.21233 0.21947 Eigenvalues --- 0.22519 0.22742 0.23087 0.23604 0.24010 Eigenvalues --- 0.24124 0.24533 0.24749 0.24956 0.25033 Eigenvalues --- 0.25184 0.25800 0.25829 0.26210 0.26626 Eigenvalues --- 0.27759 0.28343 0.29237 0.30112 0.31698 Eigenvalues --- 0.31886 0.32881 0.34102 0.34404 0.34454 Eigenvalues --- 0.34496 0.34547 0.34717 0.34893 0.35151 Eigenvalues --- 0.35399 0.35400 0.35445 0.35480 0.35502 Eigenvalues --- 0.35561 0.35628 0.35880 0.36043 0.36292 Eigenvalues --- 0.37477 0.41153 0.41742 0.41958 0.42386 Eigenvalues --- 0.42674 0.43379 0.44343 0.45598 0.45924 Eigenvalues --- 0.46515 0.46887 0.47143 0.47543 0.47589 Eigenvalues --- 0.47738 0.48432 0.49566 0.51447 0.51859 Eigenvalues --- 0.52943 0.54378 0.55282 0.56563 0.60935 Eigenvalues --- 0.63812 0.65311 1.25612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.53496572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90468 0.09532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30715 -0.00000 -0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 -0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 0.00000 0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 -0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R25 2.64009 0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 -0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59606 -0.00000 0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 -0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 -0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 -0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 0.00000 -0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64949 0.00000 0.00000 0.00000 0.00000 2.64949 R50 2.05011 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00082 D82 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D86 3.14094 0.00000 -0.00000 0.00000 -0.00000 3.14094 D87 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14136 D88 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D89 -3.10184 -0.00000 -0.00000 -0.00000 -0.00000 -3.10184 D90 0.04025 -0.00000 -0.00000 -0.00000 -0.00000 0.04024 D91 0.04020 -0.00000 -0.00000 -0.00000 -0.00000 0.04020 D92 -3.10090 0.00000 -0.00000 0.00000 0.00000 -3.10090 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00230 -0.00000 -0.00000 -0.00000 -0.00000 -0.00230 D99 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D100 3.13792 -0.00000 -0.00000 -0.00000 -0.00000 3.13792 D101 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D102 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D103 0.00128 0.00000 -0.00000 0.00000 0.00000 0.00128 D104 -3.13744 -0.00000 -0.00000 -0.00000 -0.00000 -3.13744 D105 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14020 D106 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D107 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D108 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D109 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D110 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D111 3.13800 0.00000 0.00000 0.00000 0.00000 3.13800 D112 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D113 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D114 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D120 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D121 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D122 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.394533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717901 2.564727 2 9 0 -3.568994 -1.136198 1.735000 3 9 0 -7.011168 -1.111542 -1.434071 4 8 0 -0.872850 0.284333 -1.260954 5 7 0 -2.126638 2.041252 0.724799 6 7 0 1.549199 -1.019206 0.232264 7 7 0 -1.818807 2.740832 -0.389717 8 7 0 -3.479202 3.763374 0.741459 9 7 0 8.655354 0.942164 -1.668781 10 6 0 -1.560496 -0.212011 -0.139704 11 6 0 -0.887466 -1.564371 0.258246 12 6 0 -1.435327 0.802083 1.022166 13 6 0 -3.037912 -0.458891 -0.475617 14 6 0 -0.806252 -2.517930 -0.936997 15 6 0 0.477587 -1.385509 0.868408 16 6 0 -3.968927 -0.904533 0.464212 17 6 0 -3.519235 -0.247377 -1.769996 18 6 0 2.651304 -0.970703 1.057280 19 6 0 -5.304498 -1.131164 0.174350 20 6 0 -4.851246 -0.460938 -2.112325 21 6 0 -3.117535 2.662650 1.382986 22 6 0 2.403741 -1.319082 2.362883 23 6 0 -5.722953 -0.899785 -1.127769 24 6 0 3.947347 -0.565847 0.493281 25 6 0 -2.660217 3.761305 -0.336160 26 6 0 5.116562 -0.541638 1.269674 27 6 0 4.026960 -0.191326 -0.856654 28 6 0 6.327453 -0.155059 0.719730 29 6 0 5.232914 0.196949 -1.418395 30 6 0 6.393128 0.217710 -0.631492 31 6 0 7.639964 0.616960 -1.203311 32 1 0 -1.528579 -2.012031 1.023616 33 1 0 -0.376900 1.026114 1.177560 34 1 0 -1.856313 0.404399 1.945394 35 1 0 -0.152240 -2.106398 -1.707131 36 1 0 -1.797663 -2.681943 -1.366892 37 1 0 -0.405896 -3.483787 -0.618019 38 1 0 -1.069490 1.239894 -1.319533 39 1 0 -2.815156 0.087458 -2.523276 40 1 0 -5.989617 -1.475588 0.939740 41 1 0 -5.211317 -0.293288 -3.121101 42 1 0 -3.531278 2.288490 2.309106 43 1 0 3.086902 -1.363091 3.198979 44 1 0 -2.673901 4.525943 -1.100844 45 1 0 5.088013 -0.829300 2.315337 46 1 0 3.125069 -0.208962 -1.457886 47 1 0 7.224579 -0.140778 1.329328 48 1 0 5.282583 0.485086 -2.463124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437255 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613208 4.273504 6.297411 0.000000 5 N 5.079115 3.632779 6.201569 2.932910 0.000000 6 N 2.562356 5.335522 8.721530 3.129734 4.808406 7 N 5.934053 4.754885 6.549205 2.772775 1.351413 8 N 7.159844 5.000099 6.400978 4.786069 2.189844 9 N 9.352927 12.858460 15.802301 9.559589 11.099034 10 C 3.863250 2.898741 5.674008 1.405851 2.478927 11 C 2.833376 3.091072 6.369358 2.392883 3.841059 12 C 3.675578 2.969444 6.386318 2.407713 1.449785 13 C 5.018436 2.372260 4.139004 2.420048 2.919269 14 C 3.914993 4.084298 6.381692 2.821712 5.029028 15 C 1.750068 4.145835 7.839510 3.024274 4.306425 16 C 5.229867 1.352226 3.591875 3.738354 3.484190 17 C 6.259970 3.616278 3.612924 2.746851 3.660758 18 C 2.538076 6.259297 9.979481 4.401022 5.657839 19 C 6.536613 2.334015 2.345234 4.868597 4.523938 20 C 7.405404 4.111210 2.355541 4.136170 4.661943 21 C 5.962496 3.841741 6.110705 4.205404 1.342097 22 C 1.712112 6.008431 10.153839 5.141905 5.873627 23 C 7.497733 3.590386 1.340955 4.994334 5.001518 24 C 3.979284 7.639538 11.140086 5.199466 6.613914 25 C 7.076249 5.394544 6.624260 4.017370 2.090197 26 C 4.703066 8.718309 12.438524 6.554339 7.709225 27 C 4.976761 8.081335 11.091460 4.939418 6.734402 28 C 6.078095 9.996653 13.545203 7.480678 8.734727 29 C 6.294395 9.444298 12.313811 6.108419 7.884018 30 C 6.767269 10.328466 13.493931 7.293496 8.817666 31 C 8.191912 11.719555 14.754546 8.519505 10.056477 32 H 2.767317 2.331618 6.075351 3.304925 4.108049 33 H 3.275062 3.895612 7.443366 2.596643 2.072940 34 H 3.418458 2.313218 6.347549 3.355932 2.059663 35 H 4.383555 4.946085 6.936079 2.536523 5.197646 36 H 4.783589 3.892129 5.445301 3.108906 5.176095 37 H 3.819247 4.588361 7.065628 3.850992 5.940552 38 H 5.210589 4.606897 6.391080 0.977341 2.437012 39 H 6.470287 4.494276 4.497831 2.324816 3.852448 40 H 6.937961 2.570416 2.609804 5.841376 5.228476 41 H 8.361069 5.195136 2.599053 4.755637 5.454930 42 H 5.869794 3.472680 6.138504 4.881518 2.131706 43 H 2.446339 6.818773 11.113031 6.187459 6.700158 44 H 8.009495 6.395548 7.120686 4.610931 3.131479 45 H 4.434121 8.681863 12.669961 7.040023 7.925974 46 H 4.908613 7.474274 10.176371 4.033049 6.116208 47 H 6.776479 10.846965 14.533935 8.512264 9.621433 48 H 7.118119 9.929915 12.439633 6.274940 8.214685 6 7 8 9 10 6 N 0.000000 7 N 5.086080 0.000000 8 N 6.958245 2.254343 0.000000 9 N 7.613041 10.704170 12.689205 0.000000 10 C 3.234212 2.974645 4.501286 10.393930 0.000000 11 C 2.497041 4.452193 5.944364 10.052938 1.562117 12 C 3.584472 2.428831 3.609082 10.444265 1.547254 13 C 4.675108 3.425175 4.416280 11.837190 1.535104 14 C 3.026795 5.383248 7.029699 10.100977 2.553786 15 C 1.298927 4.887023 6.494867 8.873065 2.558743 16 C 5.524189 4.317511 4.701708 12.935703 2.577759 17 C 5.503979 3.704865 4.732350 12.232983 2.548678 18 C 1.377549 5.987586 7.752054 6.865791 4.443832 19 C 6.854856 5.240284 5.254505 14.232825 3.867949 20 C 6.839186 4.734385 5.279337 13.586526 3.844767 21 C 6.054637 2.198928 1.324370 12.283089 3.606471 22 C 2.315104 6.472219 7.941625 7.774974 4.817024 23 C 7.399199 5.388986 5.502135 14.505901 4.333054 24 C 2.454543 6.705397 8.599848 5.395734 5.555376 25 C 6.394965 1.323708 1.353515 11.737358 4.127375 26 C 3.745714 7.850320 9.628048 4.833139 6.832138 27 C 2.830270 6.556568 8.633429 4.833878 5.633304 28 C 4.880173 8.716571 10.560544 3.511127 7.934835 29 C 4.215859 7.566789 9.658433 3.511571 6.924790 30 C 5.073429 8.594211 10.579207 2.592001 7.980391 31 C 6.468024 9.728367 11.718273 1.163373 9.298759 32 H 3.329362 4.967036 6.102446 10.940236 2.143456 33 H 2.964250 2.734174 4.160175 9.470497 2.160796 34 H 4.069273 3.303493 3.919942 11.128639 2.194334 35 H 2.799666 5.292322 7.177639 9.320349 2.833498 36 H 4.064908 5.510155 6.986761 11.067559 2.768177 37 H 3.258763 6.387043 7.988413 10.139004 3.502342 38 H 3.790665 1.918033 4.052450 9.735667 1.934195 39 H 5.278759 3.547560 4.961029 11.534005 2.710216 40 H 7.585680 6.077936 5.812764 15.070669 4.730638 41 H 7.581331 5.308057 5.863113 13.997147 4.714216 42 H 6.408227 3.228129 2.153025 12.889926 4.016611 43 H 3.359195 7.333955 8.685262 7.747061 5.836960 44 H 7.096509 2.103214 2.150372 11.896136 4.961016 45 H 4.110774 8.232091 9.847179 5.633579 7.114137 46 H 2.448769 5.855270 8.014548 5.652753 4.867457 47 H 5.846805 9.645809 11.408722 3.494072 8.907338 48 H 4.844189 7.734154 9.888650 3.495066 7.260299 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530155 0.000000 14 C 1.531168 3.905962 3.071290 0.000000 15 C 1.505874 2.910058 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816930 4.490679 17 C 3.574136 3.638709 1.397078 3.634498 4.922510 18 C 3.676110 4.454723 5.914297 4.280858 2.220987 19 C 4.439018 4.407575 2.451902 4.836573 5.829143 20 C 4.748550 4.805076 2.442744 4.687707 6.175440 21 C 4.909781 2.534112 3.633835 6.128846 5.438500 22 C 3.914295 4.586427 6.197467 4.757152 2.438840 23 C 5.073918 5.089431 2.798059 5.179647 6.532024 24 C 4.942439 5.578901 7.052946 5.334138 3.584941 25 C 5.644359 3.478850 4.239357 6.574723 6.147072 26 C 6.173922 6.692840 8.339565 6.622299 4.732148 27 C 5.223010 5.861179 7.080198 5.364651 4.123102 28 C 7.365743 7.827410 9.446229 7.695300 5.979720 29 C 6.585774 7.126568 8.350181 6.638813 5.508792 30 C 7.548144 8.022517 9.456564 7.707666 6.309805 31 C 8.922522 9.346012 10.756581 9.013158 7.720204 32 H 1.094174 2.815658 2.634014 2.149812 2.107443 33 H 2.795787 1.092980 3.466874 4.149210 2.577139 34 H 2.767885 1.089831 2.828911 4.236840 3.132213 35 H 2.167270 4.189825 3.543729 1.090962 2.747684 36 H 2.172211 4.239967 2.697137 1.092981 3.442974 37 H 2.164234 4.703043 4.012204 1.093120 2.718966 38 H 3.222797 2.410201 2.733633 3.786406 3.751436 39 H 3.765819 3.871017 2.130968 3.652400 4.951294 40 H 5.148229 5.092752 3.427750 5.610338 6.468224 41 H 5.633057 5.711794 3.427784 5.396661 7.033687 42 H 5.102970 2.873783 3.942866 6.408169 5.625378 43 H 4.948133 5.465990 7.199554 5.796257 3.498655 44 H 6.490794 4.461880 5.037061 7.289109 6.982485 45 H 6.362256 6.847457 8.599842 6.940569 4.864052 46 H 4.569757 5.288675 6.245771 4.588894 3.715518 47 H 8.305366 8.716497 10.424862 8.676481 6.876316 48 H 7.048094 7.574830 8.606504 6.958525 6.138911 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647072 6.825851 0.000000 19 C 1.385328 2.783653 8.006254 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780715 4.309398 6.825456 4.542756 4.997974 22 C 6.662409 7.301430 1.373774 8.015107 8.567307 23 C 2.368762 2.386307 8.654921 1.387139 1.386293 24 C 7.923569 7.808566 1.470283 9.274586 9.176897 25 C 4.911553 4.343193 7.248851 5.584720 5.077667 26 C 9.128339 9.159868 2.511315 10.495036 10.526236 27 C 8.135574 7.601474 2.482540 9.435168 8.970616 28 C 10.326783 10.156994 3.780646 11.685569 11.535919 29 C 9.456815 8.770471 3.762591 10.739543 10.129396 30 C 10.480084 9.988365 4.273818 11.802682 11.361751 31 C 11.826323 11.206959 5.702427 13.134420 12.570541 32 H 2.737660 3.857587 4.307774 3.969225 4.824949 33 H 4.139918 4.492675 3.629293 5.471883 5.749299 34 H 2.893153 4.122407 4.795651 4.169476 5.116982 35 H 4.552616 3.846631 4.097759 5.571070 4.995236 36 H 3.350599 3.008889 5.347735 4.132582 3.848754 37 H 4.529786 4.636192 4.297521 5.491720 5.579579 38 H 4.023313 2.901059 4.937640 5.078277 4.221733 39 H 3.352659 1.084100 6.619840 3.867694 2.148321 40 H 2.153002 3.867034 8.656456 1.083437 3.411818 41 H 3.843387 2.165810 8.929646 3.401576 1.084153 42 H 3.713565 4.803107 7.100263 4.404035 5.371286 43 H 7.581157 8.341257 2.220493 8.922879 9.593645 44 H 5.797979 4.893561 7.951631 6.367812 5.534700 45 H 9.244484 9.545329 2.745952 10.615048 10.887092 46 H 7.382619 6.651742 2.670350 8.635523 8.007084 47 H 11.252837 11.182429 4.655924 12.621118 12.560774 48 H 9.802590 8.859398 4.629924 11.029724 10.183934 21 22 23 24 25 21 C 0.000000 22 C 6.877418 0.000000 23 C 5.077700 8.854582 0.000000 24 C 7.818397 2.538798 9.810913 0.000000 25 C 2.090848 7.664127 5.633183 7.941796 0.000000 26 C 8.836326 3.026372 11.107254 1.403722 9.031739 27 C 8.012801 3.777843 9.779378 1.403186 7.785406 28 C 9.878623 4.410263 12.213933 2.425887 9.860580 29 C 9.146443 4.959903 11.014459 2.426736 8.727966 30 C 10.024398 5.219504 12.177622 2.803733 9.726630 31 C 11.251559 6.624502 13.448932 4.232361 10.804286 32 H 4.950411 4.211526 4.843379 5.688450 6.038294 33 H 3.198676 3.825821 6.132202 4.658507 3.871195 34 H 2.647013 4.614407 5.108436 6.060733 4.137700 35 H 6.409806 4.870105 5.729260 4.901196 6.526825 36 H 6.153744 5.781039 4.317541 6.398692 6.581933 37 H 7.009685 4.633118 5.933633 5.357246 7.592941 38 H 3.677272 5.672026 5.125399 5.631665 3.139259 39 H 4.688489 7.286274 3.373036 7.433564 4.278391 40 H 5.056711 8.514592 2.162696 9.988504 6.335445 41 H 5.779990 9.440098 2.145456 9.849831 5.541094 42 H 1.081146 6.945641 5.175002 8.208185 3.150454 43 H 7.615738 1.080603 9.825932 2.949028 8.472663 44 H 3.136572 8.481992 6.223823 8.503441 1.081481 45 H 8.966271 2.729004 11.346230 2.165736 9.388246 46 H 7.435511 4.043632 8.881087 2.147222 7.105690 47 H 10.715476 5.069233 13.200455 3.408799 10.756826 48 H 9.491909 5.901957 11.172415 3.409934 8.851308 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384969 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810323 6.141205 8.078238 7.520692 8.394317 33 H 5.713533 5.001417 6.822985 6.236707 7.054039 34 H 7.069129 6.543644 8.293930 7.849539 8.644563 35 H 6.250609 4.675096 7.189144 5.864185 7.028535 36 H 7.703175 6.355294 8.761087 7.597348 8.719969 37 H 6.535837 5.526976 7.629416 6.781195 7.741317 38 H 6.938667 5.313799 7.798670 6.388882 7.563658 39 H 8.814442 7.047688 9.703773 8.124296 9.401505 40 H 11.150261 10.257104 12.389609 11.588934 12.596364 41 H 11.225225 9.512302 12.162003 10.593465 11.879495 42 H 9.158340 8.561454 10.280644 9.750891 10.555997 43 H 2.918309 4.324917 4.255254 5.325340 5.301186 44 H 9.591197 8.198403 10.307796 9.019909 10.049487 45 H 1.084885 3.405051 2.129970 3.874912 3.388710 46 H 3.393568 1.084066 3.873007 2.146936 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372936 3.252751 0.000000 34 H 10.006938 2.606955 1.778978 0.000000 35 H 8.269761 3.059443 4.264334 4.748569 0.000000 36 H 9.998917 2.497142 4.716195 4.527713 1.776072 37 H 9.049561 2.474156 4.854292 4.877785 1.774178 38 H 8.732477 4.034368 2.600164 3.460764 3.491311 39 H 10.551408 4.317821 4.530160 4.581358 3.545451 40 H 13.954816 4.493959 6.149606 4.650794 6.440405 41 H 13.025433 5.804767 6.602340 6.116550 5.557062 42 H 11.829106 4.915055 3.581074 2.547075 6.845663 43 H 6.635596 5.143539 4.668229 5.397303 5.925746 44 H 11.030253 6.969232 4.766145 5.189907 7.121398 45 H 4.580939 6.844464 5.882378 7.062758 6.728408 46 H 4.596872 5.573630 4.553546 6.064050 3.795147 47 H 2.675999 8.956161 7.692019 9.118079 8.215912 48 H 2.676148 8.048905 6.751077 8.390791 6.068329 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989146 4.821373 0.000000 39 H 3.168927 4.710449 2.413391 0.000000 40 H 4.934401 6.134934 6.056880 4.951040 0.000000 41 H 4.520614 6.287827 4.769803 2.498790 4.300467 42 H 6.420560 7.187159 4.508544 5.358105 4.699667 43 H 6.815096 5.591643 6.668439 8.347610 9.354144 44 H 7.265824 8.338630 3.663343 4.662984 7.153763 45 H 8.025188 6.770075 7.443701 9.311966 11.181406 46 H 5.509738 4.888514 4.439894 6.042284 9.509493 47 H 9.753358 8.555234 8.815572 10.755972 13.287154 48 H 7.833370 7.177406 6.498182 8.107718 11.936759 41 42 43 44 45 41 H 0.000000 42 H 6.243016 0.000000 43 H 10.485625 7.610928 0.000000 44 H 5.809036 4.167619 9.292796 0.000000 45 H 11.658403 9.165852 2.251711 10.029768 0.000000 46 H 8.501102 8.045773 4.797902 7.494990 4.298277 47 H 13.209129 11.070220 4.702129 11.209993 2.451773 48 H 10.543279 10.183840 6.347927 9.027180 4.959754 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306478 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740232 0.0623685 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5507326483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 847. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2798 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 847. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2360 2252. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000523 -0.000003223 -0.000002170 2 9 0.000000351 -0.000002422 -0.000000744 3 9 -0.000000276 0.000001390 -0.000000109 4 8 -0.000000242 0.000001574 0.000000665 5 7 -0.000000094 -0.000001086 0.000003246 6 7 -0.000000013 -0.000000265 -0.000001401 7 7 -0.000000199 0.000000288 0.000004045 8 7 -0.000000082 -0.000001209 0.000005466 9 7 -0.000000408 0.000002548 -0.000000148 10 6 -0.000000087 0.000000043 0.000000134 11 6 0.000000161 -0.000000417 -0.000001697 12 6 0.000000127 -0.000001376 0.000001326 13 6 -0.000000145 0.000000366 0.000000095 14 6 -0.000000032 0.000001136 -0.000002921 15 6 0.000000294 -0.000001056 -0.000001815 16 6 0.000000254 -0.000000794 -0.000000461 17 6 -0.000000204 0.000002034 0.000000545 18 6 0.000000211 -0.000001200 -0.000001653 19 6 0.000000098 -0.000000555 -0.000000372 20 6 -0.000000305 0.000002404 0.000000309 21 6 0.000000245 -0.000002038 0.000003890 22 6 0.000000488 -0.000002889 -0.000001922 23 6 -0.000000130 0.000001047 0.000000048 24 6 0.000000096 -0.000000419 -0.000001332 25 6 -0.000000370 0.000000446 0.000005297 26 6 0.000000263 -0.000001341 -0.000001457 27 6 -0.000000128 0.000001283 -0.000000778 28 6 0.000000164 -0.000000544 -0.000001267 29 6 -0.000000234 0.000002070 -0.000000519 30 6 -0.000000208 0.000001091 -0.000000638 31 6 -0.000000126 0.000001986 -0.000000500 32 1 0.000000303 -0.000001416 -0.000002175 33 1 0.000000142 -0.000001550 0.000001485 34 1 0.000000329 -0.000002588 0.000000928 35 1 -0.000000188 0.000002121 -0.000002524 36 1 -0.000000083 0.000001600 -0.000002984 37 1 0.000000095 0.000000722 -0.000004243 38 1 -0.000000277 0.000001569 0.000001861 39 1 -0.000000469 0.000003027 0.000000714 40 1 0.000000242 -0.000001563 -0.000000721 41 1 -0.000000537 0.000003644 0.000000638 42 1 0.000000272 -0.000003154 0.000003609 43 1 0.000000669 -0.000003910 -0.000002119 44 1 -0.000000445 0.000001229 0.000006327 45 1 0.000000409 -0.000002687 -0.000001779 46 1 -0.000000246 0.000001999 -0.000000696 47 1 0.000000232 -0.000001300 -0.000001321 48 1 -0.000000445 0.000003384 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000036 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 40 DE= -4.91D-11 DEPred=-4.39D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00016 0.00211 0.00280 0.00329 0.00487 Eigenvalues --- 0.00563 0.00984 0.01220 0.01383 0.01491 Eigenvalues --- 0.01797 0.01846 0.01893 0.02051 0.02064 Eigenvalues --- 0.02125 0.02132 0.02158 0.02167 0.02173 Eigenvalues --- 0.02177 0.02188 0.02203 0.02207 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02460 Eigenvalues --- 0.02461 0.02507 0.02917 0.03825 0.04714 Eigenvalues --- 0.04825 0.04920 0.05450 0.05591 0.05674 Eigenvalues --- 0.05791 0.05878 0.05941 0.06245 0.06771 Eigenvalues --- 0.07112 0.08003 0.08868 0.09341 0.12396 Eigenvalues --- 0.14005 0.15111 0.15355 0.15906 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16024 Eigenvalues --- 0.16054 0.16089 0.16345 0.16606 0.17287 Eigenvalues --- 0.18026 0.18571 0.19730 0.20948 0.21933 Eigenvalues --- 0.22490 0.22746 0.23149 0.23703 0.23957 Eigenvalues --- 0.24150 0.24522 0.24763 0.24958 0.25020 Eigenvalues --- 0.25196 0.25827 0.25847 0.26189 0.26613 Eigenvalues --- 0.27755 0.28346 0.29230 0.30012 0.31696 Eigenvalues --- 0.31824 0.32814 0.33767 0.34406 0.34448 Eigenvalues --- 0.34499 0.34542 0.34737 0.34879 0.35140 Eigenvalues --- 0.35400 0.35411 0.35433 0.35483 0.35503 Eigenvalues --- 0.35543 0.35615 0.35868 0.36029 0.36239 Eigenvalues --- 0.37291 0.41222 0.41703 0.41994 0.42425 Eigenvalues --- 0.42722 0.43288 0.44227 0.45643 0.45885 Eigenvalues --- 0.46515 0.46887 0.47145 0.47545 0.47593 Eigenvalues --- 0.47778 0.48460 0.49570 0.51536 0.51822 Eigenvalues --- 0.52938 0.54420 0.55320 0.56597 0.60997 Eigenvalues --- 0.63679 0.64986 1.25751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.87999953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56580547D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00018631 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 -0.00000 0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R8 2.73970 -0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50270 0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 -0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 -0.00000 0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 -0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 0.00000 0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 -0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 0.00000 0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 0.00000 0.00000 0.00000 0.00000 2.65265 R41 2.65164 -0.00000 0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 0.00000 0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61891 -0.00000 0.00000 0.00000 0.00000 2.61891 R46 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 -0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 -0.00000 0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 0.00000 0.00000 0.00000 0.00000 2.69972 A1 1.56310 -0.00000 0.00000 -0.00000 -0.00000 1.56310 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 2.09787 0.00000 0.00000 -0.00000 -0.00000 2.09786 A4 1.91022 -0.00000 0.00000 0.00000 0.00000 1.91022 A5 2.27472 0.00000 0.00000 0.00000 0.00000 2.27472 A6 1.95698 0.00000 0.00000 -0.00000 -0.00000 1.95698 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79355 A8 1.79174 0.00000 0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90492 0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93158 0.00000 0.00000 0.00000 0.00000 1.93158 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90834 -0.00000 0.00000 0.00000 0.00000 1.90834 A14 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92578 A15 1.94243 0.00000 0.00000 0.00000 0.00000 1.94243 A16 1.97246 -0.00000 0.00000 -0.00000 -0.00000 1.97246 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92003 -0.00000 0.00000 0.00000 0.00000 1.92004 A19 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A20 1.87162 0.00000 0.00000 0.00000 0.00000 1.87162 A21 1.94723 0.00000 0.00000 -0.00000 -0.00000 1.94723 A22 1.89202 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A23 1.87701 -0.00000 0.00000 -0.00000 -0.00000 1.87701 A24 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A25 1.94520 -0.00000 0.00000 0.00000 0.00000 1.94520 A26 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A27 2.14826 -0.00000 0.00000 -0.00000 -0.00000 2.14826 A28 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A29 2.02898 0.00000 0.00000 0.00000 0.00000 2.02898 A30 1.92615 0.00000 0.00000 0.00000 0.00000 1.92616 A31 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 0.00000 0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 -0.00000 0.00000 -0.00000 -0.00000 1.89940 A34 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A35 1.89062 -0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.98163 0.00000 0.00000 0.00000 0.00000 1.98163 A37 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A38 2.19309 -0.00000 0.00000 0.00000 0.00000 2.19309 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 A41 2.15837 0.00000 0.00000 0.00000 0.00000 2.15837 A42 2.13457 0.00000 0.00000 -0.00000 -0.00000 2.13457 A43 2.05644 0.00000 0.00000 -0.00000 -0.00000 2.05644 A44 2.09215 -0.00000 0.00000 0.00000 0.00000 2.09215 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07738 0.00000 0.00000 0.00000 0.00000 2.07738 A47 2.20588 -0.00000 0.00000 -0.00000 -0.00000 2.20588 A48 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A49 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A53 2.09548 0.00000 0.00000 -0.00000 -0.00000 2.09548 A54 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A55 2.14410 -0.00000 0.00000 -0.00000 -0.00000 2.14410 A56 2.21189 -0.00000 0.00000 0.00000 0.00000 2.21189 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10549 0.00000 0.00000 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3.14012 D120 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00114 D121 0.00048 -0.00000 0.00000 -0.00001 -0.00001 0.00048 D122 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001251 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-3.220154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717830 2.564707 2 9 0 -3.569001 -1.136290 1.734954 3 9 0 -7.011148 -1.111553 -1.434144 4 8 0 -0.872857 0.284428 -1.260909 5 7 0 -2.126703 2.041241 0.724900 6 7 0 1.549215 -1.019186 0.232234 7 7 0 -1.818866 2.740879 -0.389577 8 7 0 -3.479312 3.763328 0.741608 9 7 0 8.655436 0.941946 -1.668833 10 6 0 -1.560505 -0.211975 -0.139687 11 6 0 -0.887452 -1.564338 0.258215 12 6 0 -1.435370 0.802075 1.022224 13 6 0 -3.037914 -0.458869 -0.475625 14 6 0 -0.806225 -2.517854 -0.937061 15 6 0 0.477599 -1.385472 0.868380 16 6 0 -3.968927 -0.904574 0.464175 17 6 0 -3.519230 -0.247302 -1.769998 18 6 0 2.651315 -0.970663 1.057257 19 6 0 -5.304492 -1.131218 0.174290 20 6 0 -4.851234 -0.460872 -2.112348 21 6 0 -3.117631 2.662584 1.383094 22 6 0 2.403744 -1.319015 2.362865 23 6 0 -5.722940 -0.899785 -1.127821 24 6 0 3.947369 -0.565841 0.493256 25 6 0 -2.660304 3.761327 -0.335993 26 6 0 5.116520 -0.541336 1.269736 27 6 0 4.027060 -0.191659 -0.856769 28 6 0 6.327426 -0.154815 0.719786 29 6 0 5.233030 0.196557 -1.418517 30 6 0 6.393180 0.217604 -0.631530 31 6 0 7.640033 0.616792 -1.203356 32 1 0 -1.528555 -2.012035 1.023571 33 1 0 -0.376949 1.026124 1.177639 34 1 0 -1.856357 0.404346 1.945432 35 1 0 -0.152222 -2.106286 -1.707183 36 1 0 -1.797635 -2.681869 -1.366959 37 1 0 -0.405853 -3.483716 -0.618118 38 1 0 -1.069511 1.239988 -1.319450 39 1 0 -2.815150 0.087584 -2.523256 40 1 0 -5.989610 -1.475693 0.939658 41 1 0 -5.211300 -0.293181 -3.121120 42 1 0 -3.531385 2.288371 2.309188 43 1 0 3.086903 -1.363031 3.198962 44 1 0 -2.673991 4.526000 -1.100642 45 1 0 5.087906 -0.828702 2.315478 46 1 0 3.125218 -0.209516 -1.458068 47 1 0 7.224502 -0.140301 1.329453 48 1 0 5.282759 0.484424 -2.463317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437246 0.000000 3 F 8.752683 4.678908 0.000000 4 O 4.613168 4.273504 6.297412 0.000000 5 N 5.079048 3.632786 6.201563 2.932910 0.000000 6 N 2.562357 5.335543 8.721535 3.129747 4.808462 7 N 5.933982 4.754897 6.549210 2.772779 1.351413 8 N 7.159776 5.000104 6.400955 4.786066 2.189843 9 N 9.352927 12.858526 15.802335 9.559660 11.099232 10 C 3.863217 2.898740 5.674008 1.405850 2.478926 11 C 2.833376 3.091066 6.369360 2.392882 3.841059 12 C 3.675517 2.969449 6.386315 2.407713 1.449785 13 C 5.018419 2.372260 4.139003 2.420048 2.919266 14 C 3.915021 4.084277 6.381681 2.821720 5.029029 15 C 1.750069 4.145842 7.839514 3.024263 4.306430 16 C 5.229858 1.352226 3.591875 3.738355 3.484192 17 C 6.259956 3.616278 3.612924 2.746852 3.660748 18 C 2.538076 6.259316 9.979485 4.401015 5.657870 19 C 6.536611 2.334015 2.345235 4.868597 4.523937 20 C 7.405397 4.111210 2.355541 4.136171 4.661933 21 C 5.962433 3.841742 6.110680 4.205400 1.342097 22 C 1.712112 6.008439 10.153842 5.141876 5.873602 23 C 7.497731 3.590386 1.340955 4.994335 5.001512 24 C 3.979285 7.639570 11.140097 5.199483 6.613992 25 C 7.076177 5.394554 6.624254 4.017371 2.090197 26 C 4.703061 8.718295 12.438507 6.554288 7.709140 27 C 4.976767 8.081429 11.091510 4.939551 6.734710 28 C 6.078091 9.996656 13.545196 7.480652 8.734701 29 C 6.294399 9.444395 12.313865 6.108552 7.884337 30 C 6.767270 10.328520 13.493957 7.293550 8.817821 31 C 8.191912 11.719616 14.754577 8.519570 10.056658 32 H 2.767321 2.331611 6.075365 3.304925 4.108044 33 H 3.274985 3.895617 7.443364 2.596643 2.072939 34 H 3.418404 2.313225 6.347548 3.355932 2.059663 35 H 4.383579 4.946067 6.936059 2.536530 5.197652 36 H 4.783613 3.892097 5.445285 3.108919 5.176092 37 H 3.819300 4.588340 7.065620 3.850997 5.940553 38 H 5.210533 4.606901 6.391084 0.977341 2.437012 39 H 6.470268 4.494275 4.497832 2.324816 3.852434 40 H 6.937964 2.570416 2.609804 5.841377 5.228478 41 H 8.361062 5.195136 2.599052 4.755639 5.454918 42 H 5.869739 3.472674 6.138467 4.881511 2.131706 43 H 2.446337 6.818782 11.113035 6.187428 6.700130 44 H 8.009421 6.395560 7.120686 4.610934 3.131479 45 H 4.434111 8.681800 12.669916 7.039907 7.925724 46 H 4.908626 7.474414 10.176451 4.033293 6.116693 47 H 6.776472 10.846941 14.533910 8.512202 9.621312 48 H 7.118125 9.930047 12.439714 6.275140 8.215141 6 7 8 9 10 6 N 0.000000 7 N 5.086129 0.000000 8 N 6.958304 2.254343 0.000000 9 N 7.613046 10.704376 12.689466 0.000000 10 C 3.234235 2.974650 4.501281 10.394002 0.000000 11 C 2.497041 4.452197 5.944361 10.052944 1.562118 12 C 3.584526 2.428830 3.609081 10.444411 1.547254 13 C 4.675123 3.425181 4.416269 11.837249 1.535104 14 C 3.026773 5.383257 7.029692 10.100927 2.553786 15 C 1.298927 4.887022 6.494872 8.873069 2.558743 16 C 5.524204 4.317520 4.701701 12.935761 2.577759 17 C 5.503987 3.704865 4.732326 12.233030 2.548678 18 C 1.377549 5.987604 7.752090 6.865793 4.443840 19 C 6.854868 5.240293 5.254494 14.232874 3.867948 20 C 6.839191 4.734386 5.279309 13.586565 3.844767 21 C 6.054697 2.198928 1.324370 12.283321 3.606465 22 C 2.315104 6.472180 7.941601 7.774973 4.817009 23 C 7.399206 5.388992 5.502113 14.505942 4.333053 24 C 2.454545 6.705464 8.599940 5.395735 5.555404 25 C 6.395017 1.323709 1.353515 11.737604 4.127375 26 C 3.745719 7.850212 9.627948 4.833139 6.832102 27 C 2.830272 6.556897 8.633791 4.833878 5.633427 28 C 4.880179 8.716525 10.560513 3.511127 7.934824 29 C 4.215862 7.567134 9.658825 3.511571 6.924913 30 C 5.073434 8.594368 10.579404 2.592001 7.980449 31 C 6.468029 9.728553 11.718507 1.163373 9.298825 32 H 3.329360 4.967037 6.102439 10.940234 2.143456 33 H 2.964320 2.734168 4.160176 9.470664 2.160796 34 H 4.069326 3.303492 3.919941 11.128779 2.194334 35 H 2.799645 5.292333 7.177637 9.320301 2.833499 36 H 4.064891 5.510165 6.986748 11.067513 2.768177 37 H 3.258726 6.387050 7.988407 10.138907 3.502343 38 H 3.790688 1.918038 4.052449 9.735784 1.934195 39 H 5.278764 3.547554 4.961002 11.534051 2.710215 40 H 7.585693 6.077947 5.812757 15.070719 4.730638 41 H 7.581334 5.308055 5.863080 13.997180 4.714216 42 H 6.408289 3.228129 2.153024 12.890156 4.016601 43 H 3.359195 7.333912 8.685237 7.747058 5.836944 44 H 7.096557 2.103214 2.150372 11.896395 4.961017 45 H 4.110781 8.231812 9.846879 5.633578 7.114040 46 H 2.448769 5.855807 8.015104 5.652751 4.867663 47 H 5.846812 9.645661 11.408572 3.494073 8.907293 48 H 4.844190 7.734666 9.889218 3.495066 7.260474 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526869 2.530154 0.000000 14 C 1.531168 3.905964 3.071283 0.000000 15 C 1.505874 2.910065 3.876051 2.487993 0.000000 16 C 3.158038 3.105315 1.395945 3.816913 4.490684 17 C 3.574141 3.638704 1.397078 3.634500 4.922510 18 C 3.676111 4.454753 5.914304 4.280851 2.220988 19 C 4.439018 4.407575 2.451901 4.836555 5.829149 20 C 4.748555 4.805071 2.442744 4.687705 6.175442 21 C 4.909778 2.534112 3.633821 6.128838 5.438508 22 C 3.914295 4.586408 6.197460 4.757166 2.438839 23 C 5.073921 5.089428 2.798059 5.179636 6.532028 24 C 4.942441 5.578967 7.052967 5.334118 3.584943 25 C 5.644360 3.478849 4.239356 6.574726 6.147072 26 C 6.173928 6.692778 8.339537 6.622347 4.732150 27 C 5.223012 5.861421 7.080291 5.364538 4.123106 28 C 7.365749 7.827395 9.446219 7.695328 5.979723 29 C 6.585778 7.126810 8.350277 6.638706 5.508796 30 C 7.548150 8.022637 9.456609 7.707627 6.309809 31 C 8.922528 9.346148 10.756634 9.013112 7.720209 32 H 1.094174 2.815652 2.634023 2.149812 2.107443 33 H 2.795790 1.092980 3.466874 4.149218 2.577147 34 H 2.767886 1.089831 2.828910 4.236838 3.132226 35 H 2.167270 4.189832 3.543718 1.090961 2.747684 36 H 2.172211 4.239964 2.697127 1.092981 3.442974 37 H 2.164234 4.703045 4.012200 1.093119 2.718968 38 H 3.222796 2.410199 2.733636 3.786413 3.751425 39 H 3.765826 3.871010 2.130968 3.652411 4.951291 40 H 5.148227 5.092754 3.427750 5.610317 6.468230 41 H 5.633063 5.711789 3.427784 5.396663 7.033688 42 H 5.102964 2.873783 3.942845 6.408154 5.625389 43 H 4.948132 5.465970 7.199547 5.796270 3.498655 44 H 6.490796 4.461879 5.037063 7.289115 6.982484 45 H 6.362263 6.847267 8.599766 6.940679 4.864054 46 H 4.569758 5.289058 6.245924 4.588694 3.715525 47 H 8.305373 8.716412 10.424824 8.676544 6.876318 48 H 7.048096 7.575167 8.606643 6.958365 6.138915 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647084 6.825851 0.000000 19 C 1.385328 2.783653 8.006265 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780705 4.309374 6.825496 4.542741 4.997947 22 C 6.662411 7.301420 1.373774 8.015112 8.567301 23 C 2.368762 2.386308 8.654926 1.387139 1.386293 24 C 7.923593 7.808577 1.470283 9.274606 9.176906 25 C 4.911557 4.343182 7.248875 5.584722 5.077655 26 C 9.128320 9.159837 2.511315 10.495020 10.526210 27 C 8.135659 7.601550 2.482542 9.435237 8.970677 28 C 10.326779 10.156978 3.780646 11.685566 11.535905 29 C 9.456904 8.770552 3.762593 10.739617 10.129461 30 C 10.480130 9.988399 4.273819 11.802720 11.361778 31 C 11.826376 11.207002 5.702428 13.134465 12.570576 32 H 2.737665 3.857602 4.307773 3.969233 4.824965 33 H 4.139919 4.492672 3.629330 5.471883 5.749295 34 H 2.893155 4.122403 4.795687 4.169476 5.116979 35 H 4.552598 3.846623 4.097754 5.571049 4.995224 36 H 3.350573 3.008894 5.347729 4.132555 3.848753 37 H 4.529772 4.636196 4.297509 5.491705 5.579581 38 H 4.023317 2.901060 4.937637 5.078282 4.221735 39 H 3.352659 1.084100 6.619834 3.867694 2.148322 40 H 2.153002 3.867034 8.656470 1.083437 3.411818 41 H 3.843387 2.165811 8.929643 3.401576 1.084153 42 H 3.713545 4.803076 7.100311 4.404008 5.371250 43 H 7.581160 8.341247 2.220493 8.922885 9.593640 44 H 5.797986 4.893555 7.951650 6.367818 5.534694 45 H 9.244420 9.545256 2.745951 10.614995 10.887031 46 H 7.382752 6.651873 2.670354 8.635632 8.007187 47 H 11.252808 11.182388 4.655924 12.621093 12.560739 48 H 9.802715 8.859521 4.629926 11.029830 10.184035 21 22 23 24 25 21 C 0.000000 22 C 6.877402 0.000000 23 C 5.077676 8.854582 0.000000 24 C 7.818488 2.538797 9.810926 0.000000 25 C 2.090848 7.664091 5.633178 7.941875 0.000000 26 C 8.836244 3.026363 11.107234 1.403722 9.031626 27 C 8.013133 3.777848 9.779438 1.403186 7.785766 28 C 9.878604 4.410256 12.213925 2.425888 9.860534 29 C 9.146794 4.959906 11.014524 2.426737 8.728354 30 C 10.024578 5.219503 12.177653 2.803734 9.726814 31 C 11.251770 6.624501 13.448969 4.232362 10.804507 32 H 4.950401 4.211527 4.843392 5.688449 6.038292 33 H 3.198680 3.825793 6.132201 4.658589 3.871192 34 H 2.647012 4.614399 5.108435 6.060801 4.137699 35 H 6.409803 4.870118 5.729241 4.901177 6.526831 36 H 6.153727 5.781050 4.317526 6.398675 6.581935 37 H 7.009678 4.633143 5.933625 5.357208 7.592944 38 H 3.677270 5.671987 5.125403 5.631696 3.139261 39 H 4.688463 7.286258 3.373036 7.433570 4.278374 40 H 5.056701 8.514602 2.162696 9.988526 6.335451 41 H 5.779959 9.440091 2.145456 9.849835 5.541078 42 H 1.081146 6.945636 5.174967 8.208281 3.150454 43 H 7.615721 1.080602 9.825934 2.949026 8.472624 44 H 3.136572 8.481951 6.223823 8.503515 1.081481 45 H 8.966005 2.728989 11.346178 2.165737 9.387940 46 H 7.436015 4.043643 8.881184 2.147223 7.106259 47 H 10.715352 5.069223 13.200427 3.408799 10.756663 48 H 9.492408 5.901962 11.172510 3.409933 8.851884 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789009 0.000000 29 C 2.790118 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403237 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810329 6.141197 8.078242 7.520685 8.394316 33 H 5.713459 5.001710 6.822968 6.236992 7.054179 34 H 7.069080 6.543863 8.293924 7.849760 8.644679 35 H 6.250660 4.674975 7.189176 5.864072 7.028497 36 H 7.703219 6.355195 8.761114 7.597252 8.719934 37 H 6.535915 5.526780 7.629457 6.781006 7.741240 38 H 6.938586 5.314011 7.798630 6.389098 7.563747 39 H 8.814404 7.047765 9.703751 8.124378 9.401536 40 H 11.150251 10.257171 12.389610 11.589005 12.596403 41 H 11.225197 9.512354 12.161986 10.593522 11.879517 42 H 9.158273 8.561770 10.280638 9.751227 10.556178 43 H 2.918294 4.324923 4.255242 5.325343 5.301183 44 H 9.591072 8.198772 10.307740 9.020316 10.049674 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084065 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.373093 3.252743 0.000000 34 H 10.007069 2.606948 1.778978 0.000000 35 H 8.269717 3.059444 4.264351 4.748573 0.000000 36 H 9.998875 2.497142 4.716199 4.527704 1.776072 37 H 9.049472 2.474156 4.854300 4.877783 1.774177 38 H 8.732583 4.034367 2.600159 3.460762 3.491319 39 H 10.551448 4.317836 4.530154 4.581353 3.545452 40 H 13.954862 4.493964 6.149608 4.650796 6.440382 41 H 13.025461 5.804785 6.602335 6.116546 5.557053 42 H 11.829316 4.915041 3.581080 2.547074 6.845655 43 H 6.635593 5.143538 4.668199 5.397294 5.925758 44 H 11.030483 6.969233 4.766141 5.189907 7.121406 45 H 4.580939 6.844476 5.882151 7.062586 6.728518 46 H 4.596870 5.573618 4.554002 6.064382 3.794918 47 H 2.676000 8.956169 7.691921 9.118008 8.215978 48 H 2.676148 8.048894 6.751465 8.391093 6.068156 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989158 4.821378 0.000000 39 H 3.168947 4.710461 2.413388 0.000000 40 H 4.934369 6.134914 6.056886 4.951040 0.000000 41 H 4.520621 6.287834 4.769805 2.498791 4.300467 42 H 6.420532 7.187145 4.508541 5.358075 4.699645 43 H 6.815107 5.591667 6.668398 8.347592 9.354156 44 H 7.265831 8.338635 3.663347 4.662970 7.153773 45 H 8.025288 6.770263 7.443518 9.311886 11.181361 46 H 5.509565 4.888186 4.440273 6.042423 9.509594 47 H 9.753418 8.555335 8.815471 10.755925 13.287135 48 H 7.833223 7.177129 6.498510 8.107848 11.936858 41 42 43 44 45 41 H 0.000000 42 H 6.242977 0.000000 43 H 10.485618 7.610925 0.000000 44 H 5.809025 4.167619 9.292750 0.000000 45 H 11.658345 9.165607 2.251679 10.029445 0.000000 46 H 8.501192 8.046243 4.797916 7.495579 4.298277 47 H 13.209093 11.070114 4.702112 11.209813 2.451772 48 H 10.543369 10.184309 6.347934 9.027795 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479326 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740253 0.0623674 0.0595100 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5481782714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 -0.000008 -0.000001 Rot= 1.000000 -0.000003 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2152 1075. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3153 591. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003213 -0.000002123 2 9 0.000000406 -0.000002403 -0.000000665 3 9 -0.000000216 0.000001393 -0.000000100 4 8 -0.000000254 0.000001549 0.000000636 5 7 0.000000036 -0.000000840 0.000002995 6 7 0.000000142 -0.000000199 -0.000001498 7 7 -0.000000475 0.000000420 0.000003970 8 7 -0.000000191 -0.000001065 0.000005542 9 7 -0.000000319 0.000002582 -0.000000178 10 6 -0.000000014 -0.000000098 0.000000092 11 6 0.000000054 -0.000000269 -0.000001866 12 6 0.000000102 -0.000001538 0.000001476 13 6 0.000000104 0.000000440 0.000000226 14 6 -0.000000023 0.000001207 -0.000002795 15 6 0.000000180 -0.000001161 -0.000001764 16 6 0.000000173 -0.000000834 -0.000000366 17 6 -0.000000300 0.000002029 0.000000377 18 6 0.000000454 -0.000001153 -0.000001412 19 6 -0.000000106 -0.000000549 -0.000000580 20 6 -0.000000376 0.000002379 0.000000349 21 6 0.000000145 -0.000002158 0.000004130 22 6 0.000000350 -0.000002929 -0.000002134 23 6 -0.000000012 0.000001078 0.000000134 24 6 0.000000028 -0.000000462 -0.000001266 25 6 0.000000004 0.000000205 0.000005088 26 6 0.000000033 -0.000001358 -0.000001505 27 6 -0.000000072 0.000001230 -0.000000647 28 6 0.000000199 -0.000000548 -0.000001282 29 6 -0.000000259 0.000002095 -0.000000629 30 6 -0.000000121 0.000001117 -0.000000604 31 6 -0.000000231 0.000001956 -0.000000449 32 1 0.000000225 -0.000001427 -0.000002162 33 1 0.000000129 -0.000001541 0.000001477 34 1 0.000000292 -0.000002635 0.000001023 35 1 -0.000000172 0.000002123 -0.000002554 36 1 -0.000000123 0.000001582 -0.000002999 37 1 0.000000120 0.000000721 -0.000004236 38 1 -0.000000290 0.000001580 0.000001854 39 1 -0.000000497 0.000002990 0.000000641 40 1 0.000000283 -0.000001540 -0.000000719 41 1 -0.000000475 0.000003638 0.000000671 42 1 0.000000284 -0.000003178 0.000003655 43 1 0.000000535 -0.000003927 -0.000002140 44 1 -0.000000484 0.000001261 0.000006311 45 1 0.000000531 -0.000002663 -0.000001823 46 1 -0.000000280 0.000002012 -0.000000690 47 1 0.000000229 -0.000001305 -0.000001309 48 1 -0.000000447 0.000003406 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006311 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000051 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 41 DE= 3.23D-11 DEPred=-3.22D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 5.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00014 0.00218 0.00273 0.00342 0.00500 Eigenvalues --- 0.00542 0.00986 0.01227 0.01386 0.01490 Eigenvalues --- 0.01796 0.01840 0.01895 0.02049 0.02064 Eigenvalues --- 0.02125 0.02132 0.02156 0.02167 0.02173 Eigenvalues --- 0.02178 0.02188 0.02203 0.02207 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02282 0.02460 Eigenvalues --- 0.02466 0.02506 0.02923 0.03826 0.04720 Eigenvalues --- 0.04830 0.04909 0.05450 0.05593 0.05675 Eigenvalues --- 0.05794 0.05893 0.05935 0.06264 0.06771 Eigenvalues --- 0.07086 0.07990 0.08877 0.09337 0.12393 Eigenvalues --- 0.14399 0.15091 0.15133 0.15906 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16012 0.16023 Eigenvalues --- 0.16063 0.16091 0.16343 0.16605 0.17298 Eigenvalues --- 0.18001 0.18525 0.19561 0.21155 0.21968 Eigenvalues --- 0.22505 0.22787 0.23141 0.23671 0.24006 Eigenvalues --- 0.24132 0.24517 0.24769 0.24959 0.25024 Eigenvalues --- 0.25224 0.25824 0.25858 0.26202 0.26641 Eigenvalues --- 0.27753 0.28346 0.29247 0.30179 0.31738 Eigenvalues --- 0.31816 0.32882 0.33863 0.34410 0.34449 Eigenvalues --- 0.34497 0.34549 0.34735 0.34878 0.35153 Eigenvalues --- 0.35400 0.35404 0.35444 0.35481 0.35503 Eigenvalues --- 0.35551 0.35622 0.35863 0.36069 0.36256 Eigenvalues --- 0.37327 0.41218 0.41919 0.42004 0.42358 Eigenvalues --- 0.42661 0.43301 0.44234 0.45653 0.45946 Eigenvalues --- 0.46504 0.46892 0.47133 0.47542 0.47586 Eigenvalues --- 0.47735 0.48441 0.49541 0.51536 0.51960 Eigenvalues --- 0.52960 0.54554 0.55344 0.56604 0.60977 Eigenvalues --- 0.63681 0.65131 1.25689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.91281172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54813 0.45187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 -0.00000 0.00000 0.00000 3.30715 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 0.00000 0.00000 0.00000 0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84691 -0.00000 0.00000 -0.00000 0.00000 1.84691 R7 2.55380 0.00000 -0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53619 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R10 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 0.00000 0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 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-0.00000 3.14029 D116 -0.00068 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D118 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.14012 -0.00000 -0.00001 -0.00000 -0.00001 3.14012 D120 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D121 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D122 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D124 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000564 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-1.898690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717861 2.564715 2 9 0 -3.568997 -1.136246 1.734975 3 9 0 -7.011156 -1.111551 -1.434111 4 8 0 -0.872854 0.284387 -1.260930 5 7 0 -2.126675 2.041246 0.724855 6 7 0 1.549209 -1.019193 0.232247 7 7 0 -1.818844 2.740858 -0.389641 8 7 0 -3.479266 3.763348 0.741542 9 7 0 8.655402 0.942040 -1.668810 10 6 0 -1.560501 -0.211990 -0.139695 11 6 0 -0.887457 -1.564351 0.258228 12 6 0 -1.435351 0.802080 1.022198 13 6 0 -3.037913 -0.458878 -0.475622 14 6 0 -0.806236 -2.517887 -0.937033 15 6 0 0.477594 -1.385487 0.868392 16 6 0 -3.968927 -0.904554 0.464192 17 6 0 -3.519232 -0.247337 -1.769997 18 6 0 2.651311 -0.970681 1.057268 19 6 0 -5.304494 -1.131194 0.174318 20 6 0 -4.851239 -0.460904 -2.112338 21 6 0 -3.117589 2.662613 1.383046 22 6 0 2.403742 -1.319045 2.362873 23 6 0 -5.722945 -0.899787 -1.127797 24 6 0 3.947360 -0.565844 0.493268 25 6 0 -2.660270 3.761317 -0.336068 26 6 0 5.116540 -0.541474 1.269708 27 6 0 4.027016 -0.191509 -0.856717 28 6 0 6.327440 -0.154928 0.719761 29 6 0 5.232979 0.196733 -1.418462 30 6 0 6.393158 0.217649 -0.631513 31 6 0 7.640004 0.616864 -1.203335 32 1 0 -1.528565 -2.012031 1.023591 33 1 0 -0.376927 1.026121 1.177602 34 1 0 -1.856337 0.404371 1.945415 35 1 0 -0.152231 -2.106334 -1.707161 36 1 0 -1.797647 -2.681902 -1.366929 37 1 0 -0.405870 -3.483745 -0.618074 38 1 0 -1.069503 1.239947 -1.319488 39 1 0 -2.815153 0.087526 -2.523266 40 1 0 -5.989612 -1.475645 0.939696 41 1 0 -5.211307 -0.293232 -3.121111 42 1 0 -3.531336 2.288424 2.309153 43 1 0 3.086902 -1.363059 3.198970 44 1 0 -2.673958 4.525974 -1.100733 45 1 0 5.087955 -0.828974 2.315415 46 1 0 3.125152 -0.209265 -1.457986 47 1 0 7.224538 -0.140520 1.329396 48 1 0 5.282681 0.484722 -2.463229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437250 0.000000 3 F 8.752681 4.678908 0.000000 4 O 4.613186 4.273503 6.297412 0.000000 5 N 5.079079 3.632780 6.201566 2.932911 0.000000 6 N 2.562356 5.335534 8.721532 3.129742 4.808438 7 N 5.934015 4.754889 6.549205 2.772777 1.351413 8 N 7.159807 5.000098 6.400965 4.786068 2.189843 9 N 9.352927 12.858497 15.802321 9.559630 11.099147 10 C 3.863232 2.898740 5.674008 1.405850 2.478926 11 C 2.833376 3.091069 6.369359 2.392882 3.841059 12 C 3.675545 2.969445 6.386317 2.407713 1.449785 13 C 5.018427 2.372260 4.139004 2.420048 2.919267 14 C 3.915008 4.084287 6.381685 2.821717 5.029028 15 C 1.750069 4.145839 7.839511 3.024269 4.306428 16 C 5.229861 1.352226 3.591875 3.738354 3.484190 17 C 6.259962 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259307 9.979483 4.401019 5.657858 19 C 6.536611 2.334015 2.345235 4.868597 4.523936 20 C 7.405400 4.111210 2.355541 4.136170 4.661938 21 C 5.962461 3.841739 6.110692 4.205402 1.342097 22 C 1.712112 6.008435 10.153840 5.141890 5.873615 23 C 7.497731 3.590386 1.340955 4.994335 5.001515 24 C 3.979284 7.639556 11.140093 5.199477 6.613959 25 C 7.076211 5.394546 6.624254 4.017371 2.090197 26 C 4.703063 8.718301 12.438515 6.554313 7.709182 27 C 4.976764 8.081386 11.091488 4.939493 6.734574 28 C 6.078093 9.996655 13.545200 7.480666 8.734716 29 C 6.294397 9.444352 12.313842 6.108494 7.884196 30 C 6.767270 10.328496 13.493946 7.293528 8.817755 31 C 8.191912 11.719589 14.754565 8.519543 10.056581 32 H 2.767319 2.331615 6.075357 3.304925 4.108046 33 H 3.275021 3.895614 7.443365 2.596642 2.072939 34 H 3.418428 2.313221 6.347549 3.355932 2.059663 35 H 4.383569 4.946075 6.936066 2.536526 5.197649 36 H 4.783601 3.892112 5.445291 3.108915 5.176094 37 H 3.819275 4.588351 7.065623 3.850994 5.940553 38 H 5.210559 4.606898 6.391082 0.977341 2.437012 39 H 6.470277 4.494276 4.497831 2.324817 3.852443 40 H 6.937961 2.570416 2.609804 5.841376 5.228476 41 H 8.361064 5.195135 2.599053 4.755638 5.454924 42 H 5.869762 3.472674 6.138486 4.881515 2.131706 43 H 2.446338 6.818777 11.113032 6.187443 6.700144 44 H 8.009456 6.395551 7.120682 4.610933 3.131479 45 H 4.434116 8.681829 12.669937 7.039961 7.925840 46 H 4.908620 7.474351 10.176416 4.033184 6.116477 47 H 6.776475 10.846952 14.533922 8.512232 9.621371 48 H 7.118122 9.929988 12.439679 6.275051 8.214938 6 7 8 9 10 6 N 0.000000 7 N 5.086109 0.000000 8 N 6.958279 2.254343 0.000000 9 N 7.613043 10.704291 12.689356 0.000000 10 C 3.234225 2.974647 4.501283 10.393971 0.000000 11 C 2.497041 4.452195 5.944362 10.052941 1.562117 12 C 3.584502 2.428830 3.609081 10.444348 1.547254 13 C 4.675116 3.425176 4.416273 11.837224 1.535104 14 C 3.026783 5.383253 7.029695 10.100949 2.553786 15 C 1.298927 4.887023 6.494870 8.873067 2.558743 16 C 5.524197 4.317513 4.701702 12.935736 2.577758 17 C 5.503983 3.704863 4.732337 12.233011 2.548678 18 C 1.377549 5.987599 7.752076 6.865792 4.443837 19 C 6.854863 5.240286 5.254497 14.232853 3.867948 20 C 6.839188 4.734384 5.279322 13.586549 3.844767 21 C 6.054671 2.198928 1.324370 12.283221 3.606468 22 C 2.315104 6.472201 7.941614 7.774974 4.817017 23 C 7.399203 5.388987 5.502122 14.505925 4.333053 24 C 2.454544 6.705439 8.599902 5.395734 5.555392 25 C 6.394996 1.323708 1.353515 11.737502 4.127375 26 C 3.745717 7.850267 9.627998 4.833139 6.832119 27 C 2.830271 6.556753 8.633632 4.833878 5.633373 28 C 4.880176 8.716552 10.560532 3.511127 7.934830 29 C 4.215861 7.566984 9.658653 3.511571 6.924859 30 C 5.073432 8.594304 10.579321 2.592001 7.980424 31 C 6.468027 9.728476 11.718408 1.163373 9.298797 32 H 3.329361 4.967036 6.102441 10.940235 2.143456 33 H 2.964289 2.734172 4.160176 9.470591 2.160796 34 H 4.069302 3.303493 3.919941 11.128717 2.194334 35 H 2.799656 5.292327 7.177637 9.320324 2.833498 36 H 4.064900 5.510161 6.986755 11.067534 2.768177 37 H 3.258741 6.387047 7.988409 10.138947 3.502343 38 H 3.790679 1.918035 4.052450 9.735736 1.934195 39 H 5.278763 3.547557 4.961016 11.534033 2.710216 40 H 7.585687 6.077939 5.812757 15.070697 4.730638 41 H 7.581333 5.308055 5.863096 13.997167 4.714216 42 H 6.408261 3.228129 2.153025 12.890055 4.016606 43 H 3.359195 7.333935 8.685250 7.747060 5.836951 44 H 7.096538 2.103215 2.150372 11.896289 4.961016 45 H 4.110778 8.231944 9.847019 5.633578 7.114085 46 H 2.448769 5.855568 8.014856 5.652752 4.867570 47 H 5.846809 9.645734 11.408646 3.494073 8.907315 48 H 4.844189 7.734441 9.888967 3.495066 7.260397 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071286 0.000000 15 C 1.505874 2.910062 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816920 4.490681 17 C 3.574138 3.638707 1.397078 3.634498 4.922509 18 C 3.676111 4.454741 5.914301 4.280854 2.220988 19 C 4.439018 4.407575 2.451902 4.836563 5.829146 20 C 4.748552 4.805074 2.442744 4.687704 6.175441 21 C 4.909779 2.534112 3.633827 6.128842 5.438504 22 C 3.914295 4.586417 6.197463 4.757159 2.438840 23 C 5.073919 5.089429 2.798059 5.179640 6.532026 24 C 4.942440 5.578939 7.052958 5.334126 3.584942 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173925 6.692808 8.339550 6.622325 4.732149 27 C 5.223011 5.861313 7.080250 5.364589 4.123104 28 C 7.365747 7.827404 9.446224 7.695315 5.979721 29 C 6.585776 7.126703 8.350235 6.638754 5.508794 30 C 7.548147 8.022585 9.456590 7.707644 6.309807 31 C 8.922526 9.346089 10.756612 9.013132 7.720207 32 H 1.094174 2.815655 2.634018 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149214 2.577144 34 H 2.767886 1.089831 2.828911 4.236839 3.132220 35 H 2.167270 4.189829 3.543721 1.090961 2.747685 36 H 2.172211 4.239966 2.697132 1.092981 3.442974 37 H 2.164234 4.703044 4.012202 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786410 3.751431 39 H 3.765822 3.871015 2.130968 3.652405 4.951292 40 H 5.148227 5.092752 3.427750 5.610326 6.468227 41 H 5.633059 5.711792 3.427783 5.396660 7.033687 42 H 5.102966 2.873783 3.942855 6.408160 5.625383 43 H 4.948133 5.465980 7.199550 5.796264 3.498655 44 H 6.490795 4.461880 5.037060 7.289112 6.982486 45 H 6.362260 6.847355 8.599801 6.940629 4.864054 46 H 4.569757 5.288886 6.245856 4.588784 3.715521 47 H 8.305370 8.716453 10.424843 8.676515 6.876317 48 H 7.048095 7.575016 8.606581 6.958437 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647079 6.825852 0.000000 19 C 1.385328 2.783653 8.006260 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780708 4.309386 6.825479 4.542747 4.997961 22 C 6.662410 7.301425 1.373774 8.015109 8.567303 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923582 7.808573 1.470283 9.274597 9.176902 25 C 4.911553 4.343186 7.248867 5.584718 5.077659 26 C 9.128329 9.159852 2.511315 10.495028 10.526222 27 C 8.135621 7.601517 2.482541 9.435207 8.970651 28 C 10.326781 10.156987 3.780646 11.685567 11.535912 29 C 9.456864 8.770517 3.762592 10.739585 10.129433 30 C 10.480110 9.988385 4.273819 11.802703 11.361767 31 C 11.826353 11.206984 5.702428 13.134446 12.570562 32 H 2.737662 3.857594 4.307773 3.969229 4.824957 33 H 4.139918 4.492673 3.629315 5.471883 5.749297 34 H 2.893154 4.122406 4.795671 4.169476 5.116981 35 H 4.552605 3.846624 4.097758 5.571057 4.995227 36 H 3.350585 3.008891 5.347732 4.132567 3.848752 37 H 4.529779 4.636194 4.297513 5.491712 5.579579 38 H 4.023314 2.901059 4.937641 5.078279 4.221733 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656463 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713554 4.803092 7.100289 4.404021 5.371269 43 H 7.581158 8.341252 2.220493 8.922882 9.593642 44 H 5.797980 4.893557 7.951646 6.367811 5.534695 45 H 9.244450 9.545290 2.745952 10.615019 10.887059 46 H 7.382692 6.651815 2.670352 8.635584 8.007142 47 H 11.252821 11.182408 4.655924 12.621105 12.560756 48 H 9.802659 8.859467 4.629925 11.029783 10.183991 21 22 23 24 25 21 C 0.000000 22 C 6.877410 0.000000 23 C 5.077687 8.854581 0.000000 24 C 7.818449 2.538797 9.810921 0.000000 25 C 2.090848 7.664110 5.633178 7.941844 0.000000 26 C 8.836284 3.026367 11.107244 1.403722 9.031683 27 C 8.012986 3.777845 9.779411 1.403186 7.785609 28 C 9.878616 4.410260 12.213929 2.425888 9.860562 29 C 9.146639 4.959905 11.014496 2.426737 8.728185 30 C 10.024501 5.219503 12.177640 2.803734 9.726738 31 C 11.251679 6.624502 13.448953 4.232361 10.804415 32 H 4.950405 4.211526 4.843385 5.688449 6.038292 33 H 3.198678 3.825807 6.132201 4.658554 3.871194 34 H 2.647013 4.614402 5.108436 6.060771 4.137700 35 H 6.409804 4.870113 5.729248 4.901187 6.526828 36 H 6.153735 5.781045 4.317532 6.398683 6.581934 37 H 7.009681 4.633130 5.933629 5.357223 7.592942 38 H 3.677271 5.672007 5.125400 5.631685 3.139261 39 H 4.688477 7.286266 3.373036 7.433569 4.278383 40 H 5.056704 8.514597 2.162696 9.988515 6.335445 41 H 5.779975 9.440093 2.145456 9.849834 5.541085 42 H 1.081146 6.945638 5.174985 8.208239 3.150454 43 H 7.615729 1.080602 9.825932 2.949027 8.472645 44 H 3.136572 8.481973 6.223820 8.503488 1.081481 45 H 8.966128 2.728996 11.346202 2.165737 9.388084 46 H 7.435790 4.043638 8.881141 2.147222 7.106006 47 H 10.715411 5.069228 13.200440 3.408799 10.756744 48 H 9.492186 5.901960 11.172468 3.409934 8.851630 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810326 6.141200 8.078240 7.520688 8.394316 33 H 5.713495 5.001579 6.822979 6.236865 7.054118 34 H 7.069103 6.543765 8.293928 7.849661 8.644628 35 H 6.250638 4.675031 7.189163 5.864124 7.028516 36 H 7.703199 6.355240 8.761102 7.597296 8.719950 37 H 6.535877 5.526866 7.629435 6.781088 7.741271 38 H 6.938626 5.313919 7.798652 6.389004 7.563711 39 H 8.814423 7.047732 9.703763 8.124343 9.401525 40 H 11.150255 10.257141 12.389610 11.588973 12.596386 41 H 11.225210 9.512331 12.161994 10.593498 11.879508 42 H 9.158304 8.561629 10.280642 9.751077 10.556098 43 H 2.918301 4.324920 4.255248 5.325342 5.301185 44 H 9.591136 8.198612 10.307774 9.020140 10.049598 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.373025 3.252747 0.000000 34 H 10.007011 2.606951 1.778978 0.000000 35 H 8.269738 3.059444 4.264343 4.748571 0.000000 36 H 9.998894 2.497141 4.716198 4.527708 1.776072 37 H 9.049509 2.474157 4.854296 4.877784 1.774177 38 H 8.732539 4.034367 2.600162 3.460763 3.491315 39 H 10.551433 4.317828 4.530158 4.581356 3.545449 40 H 13.954842 4.493961 6.149607 4.650795 6.440391 41 H 13.025450 5.804775 6.602337 6.116548 5.557054 42 H 11.829224 4.915046 3.581077 2.547074 6.845658 43 H 6.635595 5.143538 4.668214 5.397298 5.925754 44 H 11.030389 6.969232 4.766144 5.189907 7.121402 45 H 4.580939 6.844471 5.882256 7.062665 6.728470 46 H 4.596871 5.573623 4.553797 6.064232 3.795023 47 H 2.675999 8.956165 7.691968 9.118041 8.215950 48 H 2.676148 8.048899 6.751291 8.390958 6.068235 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989154 4.821376 0.000000 39 H 3.168938 4.710455 2.413390 0.000000 40 H 4.934383 6.134924 6.056882 4.951040 0.000000 41 H 4.520617 6.287829 4.769804 2.498790 4.300467 42 H 6.420545 7.187151 4.508543 5.358091 4.699654 43 H 6.815101 5.591654 6.668419 8.347601 9.354149 44 H 7.265828 8.338632 3.663345 4.662977 7.153764 45 H 8.025243 6.770176 7.443604 9.311924 11.181381 46 H 5.509644 4.888332 4.440105 6.042362 9.509549 47 H 9.753391 8.555286 8.815521 10.755948 13.287144 48 H 7.833290 7.177251 6.498366 8.107792 11.936814 41 42 43 44 45 41 H 0.000000 42 H 6.242998 0.000000 43 H 10.485621 7.610925 0.000000 44 H 5.809029 4.167619 9.292775 0.000000 45 H 11.658372 9.165719 2.251695 10.029598 0.000000 46 H 8.501152 8.046031 4.797910 7.495318 4.298277 47 H 13.209110 11.070164 4.702120 11.209903 2.451772 48 H 10.543330 10.184099 6.347931 9.027526 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740244 0.0623679 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5492956450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3537 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3153 591. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003241 -0.000002194 2 9 0.000000361 -0.000002428 -0.000000702 3 9 -0.000000177 0.000001401 -0.000000073 4 8 -0.000000252 0.000001526 0.000000615 5 7 0.000000062 -0.000001061 0.000003007 6 7 0.000000138 -0.000000243 -0.000001451 7 7 -0.000000270 0.000000413 0.000003925 8 7 -0.000000121 -0.000001098 0.000005477 9 7 -0.000000330 0.000002576 -0.000000187 10 6 0.000000009 0.000000065 0.000000131 11 6 0.000000117 -0.000000381 -0.000001715 12 6 0.000000116 -0.000001400 0.000001403 13 6 -0.000000042 0.000000412 0.000000047 14 6 -0.000000008 0.000001120 -0.000002940 15 6 0.000000206 -0.000001111 -0.000001712 16 6 0.000000119 -0.000000843 -0.000000314 17 6 -0.000000311 0.000002022 0.000000394 18 6 0.000000247 -0.000001196 -0.000001556 19 6 0.000000086 -0.000000551 -0.000000400 20 6 -0.000000346 0.000002377 0.000000382 21 6 0.000000072 -0.000001984 0.000004070 22 6 0.000000492 -0.000002894 -0.000002001 23 6 -0.000000148 0.000001085 -0.000000063 24 6 0.000000118 -0.000000426 -0.000001266 25 6 -0.000000200 0.000000164 0.000005335 26 6 0.000000204 -0.000001337 -0.000001466 27 6 -0.000000151 0.000001263 -0.000000790 28 6 0.000000119 -0.000000581 -0.000001096 29 6 -0.000000311 0.000002049 -0.000000588 30 6 -0.000000134 0.000001136 -0.000000694 31 6 -0.000000190 0.000001959 -0.000000453 32 1 0.000000284 -0.000001415 -0.000002161 33 1 0.000000144 -0.000001543 0.000001482 34 1 0.000000313 -0.000002596 0.000000944 35 1 -0.000000178 0.000002133 -0.000002526 36 1 -0.000000090 0.000001607 -0.000002974 37 1 0.000000090 0.000000733 -0.000004228 38 1 -0.000000298 0.000001588 0.000001875 39 1 -0.000000438 0.000003020 0.000000715 40 1 0.000000242 -0.000001558 -0.000000717 41 1 -0.000000522 0.000003640 0.000000651 42 1 0.000000253 -0.000003160 0.000003660 43 1 0.000000617 -0.000003907 -0.000002154 44 1 -0.000000455 0.000001218 0.000006331 45 1 0.000000454 -0.000002651 -0.000001825 46 1 -0.000000233 0.000001990 -0.000000693 47 1 0.000000244 -0.000001284 -0.000001312 48 1 -0.000000443 0.000003391 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006331 RMS 0.000001710 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 0.000000024 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 42 DE= 4.73D-11 DEPred=-1.90D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00016 0.00213 0.00277 0.00316 0.00489 Eigenvalues --- 0.00569 0.00985 0.01241 0.01390 0.01493 Eigenvalues --- 0.01797 0.01859 0.01897 0.02050 0.02064 Eigenvalues --- 0.02125 0.02132 0.02159 0.02169 0.02174 Eigenvalues --- 0.02178 0.02189 0.02202 0.02206 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02282 0.02462 Eigenvalues --- 0.02466 0.02507 0.02913 0.03835 0.04714 Eigenvalues --- 0.04843 0.04931 0.05457 0.05585 0.05675 Eigenvalues --- 0.05809 0.05902 0.05966 0.06283 0.06773 Eigenvalues --- 0.07165 0.08059 0.08782 0.09340 0.12428 Eigenvalues --- 0.13135 0.15051 0.15689 0.15925 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16013 0.16024 Eigenvalues --- 0.16060 0.16092 0.16371 0.16606 0.17326 Eigenvalues --- 0.18057 0.18671 0.19909 0.20590 0.21921 Eigenvalues --- 0.22466 0.22746 0.23298 0.23858 0.23987 Eigenvalues --- 0.24148 0.24519 0.24779 0.24960 0.25032 Eigenvalues --- 0.25241 0.25837 0.25909 0.26222 0.26656 Eigenvalues --- 0.27777 0.28338 0.29229 0.29845 0.31737 Eigenvalues --- 0.31822 0.32879 0.33891 0.34416 0.34447 Eigenvalues --- 0.34497 0.34540 0.34753 0.34905 0.35177 Eigenvalues --- 0.35400 0.35412 0.35466 0.35472 0.35512 Eigenvalues --- 0.35525 0.35608 0.35880 0.36030 0.36397 Eigenvalues --- 0.37353 0.41196 0.41490 0.42033 0.42553 Eigenvalues --- 0.42830 0.43340 0.44197 0.45416 0.45978 Eigenvalues --- 0.46503 0.46874 0.47270 0.47537 0.47637 Eigenvalues --- 0.47849 0.48477 0.49557 0.51838 0.52119 Eigenvalues --- 0.52959 0.54428 0.55546 0.56633 0.61185 Eigenvalues --- 0.63462 0.65190 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.46594014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32066 0.67934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R5 2.65667 0.00000 -0.00000 0.00000 0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 0.00000 0.00000 2.73970 R9 2.53619 0.00000 0.00000 -0.00000 -0.00000 2.53619 R10 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 0.00000 0.00000 0.00000 0.00000 2.19846 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 -0.00000 0.00000 0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 -0.00000 0.00000 -0.00000 2.06162 R27 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 -0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59606 -0.00000 0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 0.00000 0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04204 -0.00000 -0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 0.00000 -0.00000 0.00000 2.65265 R41 2.65164 -0.00000 0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04370 R43 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61891 0.00000 -0.00000 0.00000 0.00000 2.61892 R46 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 0.00000 -0.00000 0.00000 -0.00000 2.64949 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 0.00000 -0.00000 0.00000 0.00000 2.69972 A1 1.56310 -0.00000 -0.00000 -0.00000 -0.00000 1.56310 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A4 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A5 2.27472 -0.00000 0.00000 -0.00000 -0.00000 2.27472 A6 1.95698 0.00000 -0.00000 0.00000 0.00000 1.95698 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79174 -0.00000 -0.00000 0.00000 -0.00000 1.79174 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93158 -0.00000 0.00000 -0.00000 0.00000 1.93158 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90834 0.00000 0.00000 -0.00000 0.00000 1.90834 A14 1.92578 0.00000 -0.00000 0.00000 -0.00000 1.92578 A15 1.94243 0.00000 -0.00000 0.00000 0.00000 1.94243 A16 1.97246 -0.00000 -0.00000 0.00000 0.00000 1.97246 A17 1.85453 -0.00000 0.00000 -0.00000 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1.98163 -0.00000 0.00000 -0.00000 -0.00000 1.98163 A37 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A38 2.19309 0.00000 -0.00000 0.00000 0.00000 2.19310 A39 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 A41 2.15837 -0.00000 -0.00000 0.00000 0.00000 2.15837 A42 2.13457 0.00000 -0.00000 -0.00000 -0.00000 2.13457 A43 2.05644 -0.00000 -0.00000 0.00000 0.00000 2.05644 A44 2.09215 0.00000 0.00000 -0.00000 -0.00000 2.09215 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07738 -0.00000 0.00000 -0.00000 0.00000 2.07738 A47 2.20588 0.00000 -0.00000 0.00000 0.00000 2.20588 A48 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A49 2.11045 -0.00000 0.00000 -0.00000 -0.00000 2.11045 A50 2.12400 -0.00000 -0.00000 0.00000 0.00000 2.12400 A51 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 A52 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A53 2.09548 0.00000 -0.00000 0.00000 0.00000 2.09548 A54 1.92718 -0.00000 0.00000 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1.06229 -0.00000 0.00000 -0.00000 -0.00000 1.06229 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.93079 -0.00000 -0.00002 0.00001 -0.00001 1.93079 D64 -1.24224 -0.00000 -0.00002 0.00001 -0.00000 -1.24225 D65 -2.16953 -0.00000 -0.00002 0.00001 -0.00001 -2.16953 D66 0.94062 -0.00000 -0.00002 0.00001 -0.00000 0.94062 D67 -0.10702 -0.00000 -0.00002 0.00001 -0.00001 -0.10703 D68 3.00313 0.00000 -0.00002 0.00001 -0.00000 3.00312 D69 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D70 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00497 0.00000 0.00000 -0.00000 -0.00000 -0.00497 D73 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D74 0.00777 0.00000 0.00000 -0.00000 0.00000 0.00777 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12900 -0.00000 -0.00000 0.00000 0.00000 -3.12900 D77 -3.13848 -0.00000 -0.00000 0.00000 0.00000 -3.13848 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00212 -0.00000 -0.00000 0.00000 0.00000 0.00212 D80 -3.13945 -0.00000 -0.00000 0.00000 0.00000 -3.13945 D81 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D82 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D83 3.13227 0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00020 0.00000 -0.00000 -0.00000 -0.00000 0.00020 D86 3.14092 -0.00000 -0.00001 -0.00000 -0.00001 3.14091 D87 3.14137 0.00000 0.00001 -0.00000 0.00000 3.14137 D88 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D89 -3.10198 -0.00000 -0.00008 -0.00001 -0.00008 -3.10206 D90 0.04011 -0.00000 -0.00008 -0.00000 -0.00008 0.04003 D91 0.04005 -0.00000 -0.00008 -0.00001 -0.00009 0.03996 D92 -3.10105 -0.00000 -0.00008 -0.00000 -0.00009 -3.10113 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D94 0.00168 0.00000 -0.00000 0.00000 0.00000 0.00168 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00230 0.00000 0.00000 -0.00000 -0.00000 -0.00230 D99 -0.00212 0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D101 -3.13983 0.00000 -0.00001 0.00000 -0.00000 -3.13983 D102 0.00462 -0.00000 -0.00001 0.00000 -0.00001 0.00461 D103 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D104 -3.13746 -0.00000 -0.00001 -0.00000 -0.00001 -3.13747 D105 3.14021 0.00000 0.00000 -0.00000 0.00000 3.14022 D106 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D107 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D108 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D109 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D110 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D111 3.13801 -0.00000 0.00001 0.00000 0.00001 3.13802 D112 -0.00221 0.00000 0.00001 0.00000 0.00001 -0.00221 D113 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D114 -3.14093 -0.00000 -0.00000 0.00000 -0.00000 -3.14093 D115 3.14029 0.00000 0.00000 -0.00000 0.00000 3.14029 D116 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D117 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D118 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D120 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00114 D121 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.872748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751006 -1.717872 2.564700 2 9 0 -3.568993 -1.136259 1.734969 3 9 0 -7.011159 -1.111540 -1.434110 4 8 0 -0.872857 0.284402 -1.260929 5 7 0 -2.126679 2.041242 0.724874 6 7 0 1.549210 -1.019193 0.232236 7 7 0 -1.818853 2.740863 -0.389618 8 7 0 -3.479273 3.763341 0.741581 9 7 0 8.655415 0.942016 -1.668806 10 6 0 -1.560502 -0.211986 -0.139698 11 6 0 -0.887456 -1.564350 0.258212 12 6 0 -1.435351 0.802074 1.022204 13 6 0 -3.037914 -0.458872 -0.475623 14 6 0 -0.806234 -2.517874 -0.937058 15 6 0 0.477594 -1.385490 0.868378 16 6 0 -3.968926 -0.904557 0.464188 17 6 0 -3.519236 -0.247321 -1.769997 18 6 0 2.651311 -0.970681 1.057260 19 6 0 -5.304494 -1.131195 0.174315 20 6 0 -4.851244 -0.460886 -2.112336 21 6 0 -3.117591 2.662601 1.383075 22 6 0 2.403740 -1.319053 2.362863 23 6 0 -5.722948 -0.899777 -1.127797 24 6 0 3.947361 -0.565844 0.493264 25 6 0 -2.660281 3.761320 -0.336033 26 6 0 5.116522 -0.541382 1.269731 27 6 0 4.027041 -0.191602 -0.856745 28 6 0 6.327424 -0.154843 0.719786 29 6 0 5.233006 0.196633 -1.418488 30 6 0 6.393166 0.217638 -0.631513 31 6 0 7.640015 0.616846 -1.203334 32 1 0 -1.528564 -2.012039 1.023570 33 1 0 -0.376927 1.026116 1.177607 34 1 0 -1.856333 0.404356 1.945419 35 1 0 -0.152231 -2.106313 -1.707183 36 1 0 -1.797646 -2.681887 -1.366954 37 1 0 -0.405866 -3.483735 -0.618109 38 1 0 -1.069510 1.239962 -1.319479 39 1 0 -2.815159 0.087548 -2.523265 40 1 0 -5.989610 -1.475652 0.939692 41 1 0 -5.211314 -0.293207 -3.121108 42 1 0 -3.531333 2.288404 2.309180 43 1 0 3.086899 -1.363078 3.198959 44 1 0 -2.673974 4.525983 -1.100692 45 1 0 5.087919 -0.828799 2.315461 46 1 0 3.125192 -0.209426 -1.458035 47 1 0 7.224506 -0.140363 1.329444 48 1 0 5.282726 0.484548 -2.463276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437243 0.000000 3 F 8.752676 4.678908 0.000000 4 O 4.613185 4.273503 6.297412 0.000000 5 N 5.079071 3.632778 6.201564 2.932911 0.000000 6 N 2.562356 5.335534 8.721535 3.129747 4.808442 7 N 5.934011 4.754885 6.549200 2.772777 1.351413 8 N 7.159798 5.000094 6.400962 4.786070 2.189843 9 N 9.352928 12.858502 15.802333 9.559644 11.099169 10 C 3.863228 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675538 2.969444 6.386316 2.407713 1.449785 13 C 5.018422 2.372260 4.139004 2.420048 2.919266 14 C 3.915011 4.084290 6.381687 2.821716 5.029028 15 C 1.750069 4.145837 7.839511 3.024270 4.306428 16 C 5.229855 1.352226 3.591875 3.738354 3.484187 17 C 6.259958 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259304 9.979484 4.401022 5.657857 19 C 6.536605 2.334015 2.345235 4.868597 4.523934 20 C 7.405396 4.111210 2.355541 4.136171 4.661937 21 C 5.962451 3.841735 6.110691 4.205403 1.342096 22 C 1.712111 6.008428 10.153837 5.141890 5.873609 23 C 7.497726 3.590386 1.340955 4.994335 5.001513 24 C 3.979285 7.639554 11.140096 5.199483 6.613963 25 C 7.076205 5.394542 6.624249 4.017371 2.090197 26 C 4.703063 8.718285 12.438508 6.554298 7.709135 27 C 4.976765 8.081404 11.091506 4.939529 6.734640 28 C 6.078093 9.996642 13.545196 7.480656 8.734682 29 C 6.294398 9.444368 12.313860 6.108527 7.884259 30 C 6.767270 10.328499 13.493955 7.293539 8.817770 31 C 8.191913 11.719593 14.754575 8.519556 10.056599 32 H 2.767319 2.331616 6.075356 3.304925 4.108046 33 H 3.275016 3.895613 7.443364 2.596642 2.072939 34 H 3.418418 2.313220 6.347550 3.355932 2.059663 35 H 4.383573 4.946077 6.936068 2.536525 5.197649 36 H 4.783603 3.892116 5.445294 3.108914 5.176095 37 H 3.819280 4.588354 7.065626 3.850994 5.940553 38 H 5.210557 4.606897 6.391080 0.977341 2.437014 39 H 6.470275 4.494276 4.497831 2.324818 3.852444 40 H 6.937955 2.570416 2.609804 5.841376 5.228473 41 H 8.361061 5.195135 2.599053 4.755639 5.454924 42 H 5.869750 3.472672 6.138488 4.881516 2.131706 43 H 2.446336 6.818770 11.113028 6.187444 6.700141 44 H 8.009452 6.395546 7.120674 4.610934 3.131479 45 H 4.434116 8.681799 12.669922 7.039931 7.925750 46 H 4.908622 7.474384 10.176444 4.033251 6.116596 47 H 6.776474 10.846930 14.533912 8.512212 9.621308 48 H 7.118123 9.930015 12.439706 6.275102 8.215039 6 7 8 9 10 6 N 0.000000 7 N 5.086116 0.000000 8 N 6.958283 2.254343 0.000000 9 N 7.613044 10.704320 12.689385 0.000000 10 C 3.234228 2.974647 4.501283 10.393982 0.000000 11 C 2.497041 4.452195 5.944362 10.052943 1.562117 12 C 3.584504 2.428831 3.609081 10.444361 1.547254 13 C 4.675119 3.425173 4.416273 11.837234 1.535104 14 C 3.026783 5.383252 7.029695 10.100946 2.553786 15 C 1.298927 4.887025 6.494870 8.873068 2.558743 16 C 5.524199 4.317509 4.701699 12.935744 2.577758 17 C 5.503987 3.704861 4.732338 12.233024 2.548678 18 C 1.377550 5.987602 7.752075 6.865793 4.443838 19 C 6.854864 5.240281 5.254493 14.232862 3.867948 20 C 6.839191 4.734380 5.279322 13.586563 3.844767 21 C 6.054673 2.198928 1.324370 12.283243 3.606468 22 C 2.315104 6.472199 7.941607 7.774974 4.817014 23 C 7.399205 5.388982 5.502120 14.505937 4.333053 24 C 2.454544 6.705447 8.599907 5.395735 5.555395 25 C 6.395002 1.323708 1.353515 11.737535 4.127374 26 C 3.745719 7.850223 9.627942 4.833140 6.832104 27 C 2.830270 6.556831 8.633711 4.833879 5.633401 28 C 4.880177 8.716520 10.560489 3.511127 7.934819 29 C 4.215860 7.567061 9.658732 3.511571 6.924885 30 C 5.073433 8.594326 10.579340 2.592001 7.980432 31 C 6.468028 9.728503 11.718433 1.163373 9.298806 32 H 3.329361 4.967036 6.102441 10.940235 2.143456 33 H 2.964291 2.734173 4.160176 9.470605 2.160796 34 H 4.069301 3.303493 3.919941 11.128727 2.194335 35 H 2.799657 5.292327 7.177638 9.320322 2.833498 36 H 4.064900 5.510159 6.986755 11.067532 2.768178 37 H 3.258739 6.387046 7.988410 10.138937 3.502342 38 H 3.790685 1.918036 4.052452 9.735757 1.934195 39 H 5.278767 3.547556 4.961019 11.534049 2.710217 40 H 7.585688 6.077934 5.812752 15.070704 4.730637 41 H 7.581336 5.308051 5.863097 13.997182 4.714215 42 H 6.408261 3.228129 2.153025 12.890072 4.016606 43 H 3.359195 7.333936 8.685245 7.747062 5.836950 44 H 7.096545 2.103215 2.150372 11.896328 4.961016 45 H 4.110782 8.231855 9.846908 5.633578 7.114054 46 H 2.448767 5.855707 8.014995 5.652752 4.867623 47 H 5.846810 9.645672 11.408566 3.494073 8.907294 48 H 4.844188 7.734561 9.889095 3.495067 7.260437 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910062 3.876049 2.487993 0.000000 16 C 3.158038 3.105313 1.395945 3.816923 4.490680 17 C 3.574137 3.638707 1.397078 3.634498 4.922510 18 C 3.676111 4.454738 5.914301 4.280856 2.220988 19 C 4.439018 4.407574 2.451902 4.836566 5.829145 20 C 4.748551 4.805074 2.442744 4.687705 6.175441 21 C 4.909779 2.534111 3.633828 6.128842 5.438503 22 C 3.914294 4.586411 6.197460 4.757161 2.438839 23 C 5.073919 5.089429 2.798059 5.179641 6.532025 24 C 4.942441 5.578940 7.052961 5.334127 3.584943 25 C 5.644359 3.478850 4.239353 6.574724 6.147074 26 C 6.173928 6.692771 8.339538 6.622347 4.732151 27 C 5.223011 5.861362 7.080273 5.364563 4.123104 28 C 7.365749 7.827377 9.446216 7.695332 5.979723 29 C 6.585776 7.126747 8.350258 6.638731 5.508795 30 C 7.548149 8.022594 9.456597 7.707642 6.309808 31 C 8.922527 9.346100 10.756621 9.013129 7.720208 32 H 1.094174 2.815656 2.634017 2.149812 2.107443 33 H 2.795790 1.092980 3.466873 4.149214 2.577145 34 H 2.767886 1.089831 2.828912 4.236839 3.132217 35 H 2.167270 4.189829 3.543722 1.090961 2.747686 36 H 2.172211 4.239967 2.697134 1.092981 3.442974 37 H 2.164234 4.703044 4.012203 1.093120 2.718966 38 H 3.222796 2.410201 2.733632 3.786409 3.751433 39 H 3.765822 3.871016 2.130969 3.652404 4.951293 40 H 5.148228 5.092751 3.427750 5.610329 6.468226 41 H 5.633058 5.711792 3.427783 5.396660 7.033687 42 H 5.102966 2.873782 3.942857 6.408161 5.625380 43 H 4.948132 5.465976 7.199547 5.796264 3.498655 44 H 6.490795 4.461880 5.037057 7.289112 6.982488 45 H 6.362265 6.847284 8.599776 6.940670 4.864056 46 H 4.569756 5.288976 6.245897 4.588732 3.715521 47 H 8.305373 8.716405 10.424826 8.676543 6.876318 48 H 7.048094 7.575087 8.606616 6.958399 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647078 6.825853 0.000000 19 C 1.385328 2.783653 8.006259 0.000000 20 C 2.759313 1.391780 8.160549 2.425597 0.000000 21 C 3.780706 4.309388 6.825476 4.542745 4.997962 22 C 6.662405 7.301423 1.373774 8.015105 8.567301 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923583 7.808577 1.470283 9.274598 9.176907 25 C 4.911548 4.343185 7.248869 5.584712 5.077656 26 C 9.128316 9.159843 2.511315 10.495017 10.526215 27 C 8.135641 7.601541 2.482541 9.435224 8.970672 28 C 10.326772 10.156982 3.780647 11.685560 11.535909 29 C 9.456884 8.770542 3.762593 10.739603 10.129455 30 C 10.480116 9.988395 4.273819 11.802709 11.361777 31 C 11.826360 11.206996 5.702429 13.134453 12.570574 32 H 2.737662 3.857592 4.307773 3.969228 4.824955 33 H 4.139918 4.492673 3.629313 5.471882 5.749297 34 H 2.893155 4.122407 4.795666 4.169477 5.116982 35 H 4.552607 3.846624 4.097762 5.571060 4.995228 36 H 3.350588 3.008891 5.347734 4.132571 3.848753 37 H 4.529782 4.636193 4.297514 5.491715 5.579580 38 H 4.023313 2.901058 4.937645 5.078277 4.221732 39 H 3.352659 1.084100 6.619841 3.867694 2.148321 40 H 2.153002 3.867034 8.656462 1.083437 3.411818 41 H 3.843387 2.165810 8.929647 3.401576 1.084153 42 H 3.713554 4.803096 7.100283 4.404022 5.371273 43 H 7.581153 8.341250 2.220493 8.922876 9.593640 44 H 5.797975 4.893554 7.951650 6.367805 5.534690 45 H 9.244424 9.545270 2.745953 10.614998 10.887043 46 H 7.382727 6.651855 2.670352 8.635614 8.007176 47 H 11.252804 11.182396 4.655924 12.621090 12.560746 48 H 9.802689 8.859503 4.629925 11.029811 10.184024 21 22 23 24 25 21 C 0.000000 22 C 6.877402 0.000000 23 C 5.077687 8.854578 0.000000 24 C 7.818451 2.538797 9.810924 0.000000 25 C 2.090848 7.664107 5.633173 7.941852 0.000000 26 C 8.836230 3.026366 11.107236 1.403722 9.031632 27 C 8.013054 3.777847 9.779430 1.403186 7.785692 28 C 9.878575 4.410259 12.213924 2.425888 9.860524 29 C 9.146706 4.959906 11.014515 2.426737 8.728270 30 C 10.024515 5.219504 12.177648 2.803734 9.726762 31 C 11.251698 6.624503 13.448963 4.232362 10.804444 32 H 4.950405 4.211525 4.843384 5.688449 6.038292 33 H 3.198677 3.825802 6.132201 4.658555 3.871195 34 H 2.647012 4.614393 5.108437 6.060769 4.137700 35 H 6.409805 4.870117 5.729250 4.901190 6.526828 36 H 6.153736 5.781046 4.317535 6.398684 6.581934 37 H 7.009682 4.633133 5.933631 5.357221 7.592942 38 H 3.677273 5.672007 5.125399 5.631693 3.139262 39 H 4.688481 7.286266 3.373036 7.433576 4.278384 40 H 5.056701 8.514591 2.162696 9.988516 6.335438 41 H 5.779977 9.440092 2.145456 9.849840 5.541082 42 H 1.081146 6.945626 5.174987 8.208237 3.150455 43 H 7.615722 1.080602 9.825929 2.949028 8.472645 44 H 3.136572 8.481972 6.223813 8.503498 1.081481 45 H 8.966025 2.728994 11.346184 2.165737 9.387982 46 H 7.435912 4.043640 8.881172 2.147222 7.106153 47 H 10.715337 5.069226 13.200428 3.408799 10.756671 48 H 9.492294 5.901962 11.172498 3.409934 8.851765 26 27 28 29 30 26 C 0.000000 27 C 2.414791 0.000000 28 C 1.384969 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810329 6.141198 8.078243 7.520686 8.394317 33 H 5.713451 5.001636 6.822946 6.236915 7.054128 34 H 7.069065 6.543805 8.293899 7.849698 8.644633 35 H 6.250662 4.675005 7.189182 5.864101 7.028515 36 H 7.703219 6.355219 8.761119 7.597276 8.719949 37 H 6.535912 5.526820 7.629461 6.781047 7.741264 38 H 6.938601 5.313974 7.798635 6.389057 7.563727 39 H 8.814416 7.047759 9.703760 8.124371 9.401537 40 H 11.150244 10.257156 12.389601 11.588989 12.596390 41 H 11.225206 9.512353 12.161993 10.593521 11.879520 42 H 9.158249 8.561689 10.280599 9.751136 10.556108 43 H 2.918299 4.324923 4.255248 5.325345 5.301187 44 H 9.591086 8.198702 10.307737 9.020233 10.049627 45 H 1.084885 3.405051 2.129969 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373037 3.252749 0.000000 34 H 10.007019 2.606952 1.778978 0.000000 35 H 8.269737 3.059444 4.264342 4.748571 0.000000 36 H 9.998892 2.497140 4.716198 4.527710 1.776072 37 H 9.049500 2.474157 4.854296 4.877785 1.774177 38 H 8.732558 4.034367 2.600162 3.460764 3.491313 39 H 10.551447 4.317827 4.530159 4.581358 3.545448 40 H 13.954848 4.493960 6.149606 4.650795 6.440394 41 H 13.025463 5.804773 6.602337 6.116549 5.557055 42 H 11.829237 4.915047 3.581075 2.547073 6.845658 43 H 6.635597 5.143536 4.668212 5.397290 5.925757 44 H 11.030424 6.969231 4.766145 5.189907 7.121402 45 H 4.580939 6.844478 5.882173 7.062594 6.728512 46 H 4.596871 5.573618 4.553901 6.064307 3.794964 47 H 2.676000 8.956169 7.691913 9.117993 8.215979 48 H 2.676148 8.048894 6.751370 8.391018 6.068195 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989152 4.821375 0.000000 39 H 3.168936 4.710453 2.413390 0.000000 40 H 4.934388 6.134928 6.056880 4.951040 0.000000 41 H 4.520617 6.287829 4.769802 2.498789 4.300467 42 H 6.420547 7.187152 4.508544 5.358096 4.699654 43 H 6.815101 5.591655 6.668421 8.347602 9.354142 44 H 7.265827 8.338632 3.663347 4.662977 7.153756 45 H 8.025280 6.770243 7.443553 9.311906 11.181359 46 H 5.509600 4.888245 4.440208 6.042407 9.509576 47 H 9.753417 8.555330 8.815486 10.755938 13.287128 48 H 7.833256 7.177185 6.498447 8.107833 11.936839 41 42 43 44 45 41 H 0.000000 42 H 6.243002 0.000000 43 H 10.485619 7.610914 0.000000 44 H 5.809024 4.167619 9.292777 0.000000 45 H 11.658358 9.165614 2.251689 10.029495 0.000000 46 H 8.501186 8.046141 4.797914 7.495474 4.298277 47 H 13.209103 11.070089 4.702118 11.209829 2.451771 48 H 10.543363 10.184196 6.347935 9.027674 4.959753 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479326 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740249 0.0623677 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5489887349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1347 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2360 2252. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000443 -0.000003260 -0.000002265 2 9 0.000000352 -0.000002438 -0.000000705 3 9 -0.000000126 0.000001407 -0.000000051 4 8 -0.000000230 0.000001506 0.000000615 5 7 0.000000110 -0.000001276 0.000003048 6 7 0.000000099 -0.000000225 -0.000001429 7 7 -0.000000160 0.000000375 0.000003873 8 7 0.000000000 -0.000001151 0.000005372 9 7 -0.000000348 0.000002595 -0.000000192 10 6 0.000000063 0.000000125 0.000000120 11 6 0.000000154 -0.000000431 -0.000001601 12 6 0.000000150 -0.000001327 0.000001357 13 6 -0.000000101 0.000000401 -0.000000029 14 6 -0.000000008 0.000001045 -0.000002992 15 6 0.000000228 -0.000001084 -0.000001672 16 6 0.000000028 -0.000000862 -0.000000297 17 6 -0.000000332 0.000002017 0.000000374 18 6 0.000000116 -0.000001249 -0.000001642 19 6 0.000000206 -0.000000535 -0.000000318 20 6 -0.000000352 0.000002360 0.000000418 21 6 0.000000011 -0.000001781 0.000003986 22 6 0.000000568 -0.000002861 -0.000001898 23 6 -0.000000227 0.000001090 -0.000000172 24 6 0.000000182 -0.000000411 -0.000001285 25 6 -0.000000448 0.000000252 0.000005552 26 6 0.000000330 -0.000001358 -0.000001450 27 6 -0.000000172 0.000001326 -0.000000880 28 6 0.000000109 -0.000000617 -0.000001116 29 6 -0.000000297 0.000002079 -0.000000495 30 6 -0.000000134 0.000001142 -0.000000732 31 6 -0.000000236 0.000001918 -0.000000404 32 1 0.000000314 -0.000001387 -0.000002170 33 1 0.000000155 -0.000001550 0.000001483 34 1 0.000000305 -0.000002591 0.000000918 35 1 -0.000000170 0.000002150 -0.000002525 36 1 -0.000000078 0.000001619 -0.000002969 37 1 0.000000071 0.000000745 -0.000004226 38 1 -0.000000319 0.000001596 0.000001894 39 1 -0.000000401 0.000003027 0.000000753 40 1 0.000000223 -0.000001560 -0.000000723 41 1 -0.000000539 0.000003635 0.000000642 42 1 0.000000247 -0.000003161 0.000003659 43 1 0.000000690 -0.000003886 -0.000002159 44 1 -0.000000430 0.000001176 0.000006343 45 1 0.000000385 -0.000002701 -0.000001807 46 1 -0.000000222 0.000002009 -0.000000684 47 1 0.000000247 -0.000001306 -0.000001324 48 1 -0.000000452 0.000003412 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006343 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000036 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 43 DE= -2.73D-11 DEPred=-2.87D-11 R= 9.50D-01 Trust test= 9.50D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00011 0.00176 0.00293 0.00352 0.00486 Eigenvalues --- 0.00530 0.00974 0.01184 0.01387 0.01488 Eigenvalues --- 0.01794 0.01839 0.01895 0.02049 0.02063 Eigenvalues --- 0.02125 0.02132 0.02156 0.02167 0.02173 Eigenvalues --- 0.02179 0.02188 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02260 0.02267 0.02284 0.02452 Eigenvalues --- 0.02460 0.02507 0.02918 0.03813 0.04720 Eigenvalues --- 0.04827 0.04888 0.05445 0.05591 0.05677 Eigenvalues --- 0.05810 0.05907 0.05938 0.06299 0.06773 Eigenvalues --- 0.07063 0.08001 0.08919 0.09342 0.12298 Eigenvalues --- 0.14654 0.14881 0.15200 0.15878 0.16002 Eigenvalues --- 0.16003 0.16005 0.16008 0.16014 0.16025 Eigenvalues --- 0.16065 0.16093 0.16335 0.16655 0.17311 Eigenvalues --- 0.17993 0.18468 0.19273 0.21426 0.21993 Eigenvalues --- 0.22528 0.22723 0.23161 0.23609 0.24034 Eigenvalues --- 0.24196 0.24499 0.24787 0.24960 0.25013 Eigenvalues --- 0.25248 0.25821 0.25887 0.26229 0.26626 Eigenvalues --- 0.27767 0.28325 0.29250 0.30170 0.31788 Eigenvalues --- 0.31945 0.32817 0.33992 0.34418 0.34457 Eigenvalues --- 0.34497 0.34570 0.34753 0.34906 0.35184 Eigenvalues --- 0.35395 0.35401 0.35435 0.35486 0.35505 Eigenvalues --- 0.35565 0.35638 0.35904 0.36060 0.36395 Eigenvalues --- 0.37287 0.41244 0.41853 0.42246 0.42573 Eigenvalues --- 0.42688 0.43312 0.44250 0.45690 0.46360 Eigenvalues --- 0.46507 0.46939 0.47216 0.47566 0.47591 Eigenvalues --- 0.47723 0.48472 0.49635 0.51501 0.52406 Eigenvalues --- 0.52996 0.55141 0.55495 0.56640 0.61009 Eigenvalues --- 0.63583 0.65722 1.25496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.90101186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50793 0.49207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 -0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 -0.00000 0.00000 0.00000 0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53619 0.00000 0.00000 0.00000 0.00000 2.53619 R10 2.45462 -0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 -0.00000 0.00000 2.50145 R13 2.50270 -0.00000 -0.00000 0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 0.00000 -0.00000 0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R25 2.64009 -0.00000 -0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 0.00000 -0.00000 0.00000 2.04204 R40 2.65265 -0.00000 -0.00000 0.00000 -0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61892 -0.00000 -0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R47 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64949 0.00000 0.00000 0.00000 0.00000 2.64949 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69972 -0.00000 -0.00000 0.00000 0.00000 2.69972 A1 1.56310 -0.00000 0.00000 0.00000 0.00000 1.56310 A2 1.86981 -0.00000 0.00000 0.00000 0.00000 1.86981 A3 2.09787 -0.00000 -0.00000 -0.00000 -0.00000 2.09787 A4 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 0.00000 0.00000 0.00000 0.00000 2.27472 A6 1.95698 -0.00000 -0.00000 -0.00000 -0.00000 1.95698 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79174 -0.00000 0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93158 -0.00000 -0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90834 -0.00000 -0.00000 0.00000 0.00000 1.90834 A14 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A15 1.94243 -0.00000 -0.00000 -0.00000 -0.00000 1.94243 A16 1.97246 0.00000 -0.00000 -0.00000 -0.00000 1.97246 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A19 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A20 1.87162 -0.00000 0.00000 0.00000 0.00000 1.87162 A21 1.94723 -0.00000 0.00000 0.00000 0.00000 1.94723 A22 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A23 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A24 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A25 1.94520 -0.00000 -0.00000 -0.00000 -0.00000 1.94520 A26 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A27 2.14826 0.00000 0.00000 0.00000 0.00000 2.14826 A28 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10594 A29 2.02898 -0.00000 0.00000 0.00000 0.00000 2.02898 A30 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A31 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 -0.00000 -0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 0.00000 0.00000 0.00000 0.00000 1.89940 A34 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.98163 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.628442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717871 2.564707 2 9 0 -3.568996 -1.136253 1.734972 3 9 0 -7.011159 -1.111542 -1.434109 4 8 0 -0.872855 0.284392 -1.260930 5 7 0 -2.126675 2.041244 0.724863 6 7 0 1.549209 -1.019194 0.232242 7 7 0 -1.818844 2.740860 -0.389630 8 7 0 -3.479265 3.763345 0.741559 9 7 0 8.655406 0.942034 -1.668807 10 6 0 -1.560501 -0.211989 -0.139697 11 6 0 -0.887458 -1.564352 0.258221 12 6 0 -1.435350 0.802075 1.022200 13 6 0 -3.037913 -0.458876 -0.475622 14 6 0 -0.806236 -2.517883 -0.937044 15 6 0 0.477594 -1.385491 0.868385 16 6 0 -3.968927 -0.904555 0.464190 17 6 0 -3.519234 -0.247329 -1.769996 18 6 0 2.651310 -0.970683 1.057263 19 6 0 -5.304495 -1.131193 0.174317 20 6 0 -4.851242 -0.460894 -2.112336 21 6 0 -3.117588 2.662608 1.383058 22 6 0 2.403742 -1.319053 2.362868 23 6 0 -5.722947 -0.899780 -1.127797 24 6 0 3.947360 -0.565844 0.493266 25 6 0 -2.660271 3.761318 -0.336052 26 6 0 5.116530 -0.541427 1.269720 27 6 0 4.027027 -0.191555 -0.856731 28 6 0 6.327430 -0.154883 0.719774 29 6 0 5.232991 0.196686 -1.418475 30 6 0 6.393160 0.217647 -0.631512 31 6 0 7.640007 0.616860 -1.203334 32 1 0 -1.528565 -2.012036 1.023581 33 1 0 -0.376926 1.026117 1.177604 34 1 0 -1.856335 0.404363 1.945416 35 1 0 -0.152231 -2.106326 -1.707171 36 1 0 -1.797648 -2.681896 -1.366941 37 1 0 -0.405870 -3.483743 -0.618091 38 1 0 -1.069505 1.239952 -1.319484 39 1 0 -2.815156 0.087537 -2.523265 40 1 0 -5.989612 -1.475647 0.939695 41 1 0 -5.211311 -0.293218 -3.121109 42 1 0 -3.531333 2.288415 2.309164 43 1 0 3.086902 -1.363073 3.198963 44 1 0 -2.673960 4.525978 -1.100715 45 1 0 5.087936 -0.828886 2.315438 46 1 0 3.125171 -0.209345 -1.458010 47 1 0 7.224521 -0.140438 1.329421 48 1 0 5.282701 0.484638 -2.463252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437247 0.000000 3 F 8.752679 4.678908 0.000000 4 O 4.613186 4.273504 6.297412 0.000000 5 N 5.079077 3.632780 6.201565 2.932911 0.000000 6 N 2.562356 5.335533 8.721534 3.129743 4.808438 7 N 5.934014 4.754889 6.549204 2.772777 1.351413 8 N 7.159805 5.000098 6.400963 4.786068 2.189843 9 N 9.352928 12.858498 15.802326 9.559635 11.099152 10 C 3.863231 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675543 2.969445 6.386316 2.407713 1.449785 13 C 5.018425 2.372260 4.139004 2.420048 2.919267 14 C 3.915008 4.084289 6.381687 2.821716 5.029028 15 C 1.750069 4.145838 7.839512 3.024269 4.306428 16 C 5.229859 1.352226 3.591875 3.738354 3.484189 17 C 6.259961 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259306 9.979484 4.401020 5.657856 19 C 6.536609 2.334015 2.345235 4.868597 4.523936 20 C 7.405398 4.111210 2.355541 4.136170 4.661937 21 C 5.962459 3.841738 6.110691 4.205402 1.342097 22 C 1.712112 6.008432 10.153839 5.141890 5.873612 23 C 7.497729 3.590386 1.340955 4.994334 5.001514 24 C 3.979284 7.639555 11.140094 5.199479 6.613958 25 C 7.076209 5.394546 6.624253 4.017371 2.090197 26 C 4.703063 8.718293 12.438511 6.554304 7.709155 27 C 4.976765 8.081394 11.091496 4.939509 6.734602 28 C 6.078093 9.996648 13.545198 7.480659 8.734694 29 C 6.294398 9.444359 12.313850 6.108508 7.884223 30 C 6.767270 10.328496 13.493950 7.293532 8.817757 31 C 8.191912 11.719590 14.754569 8.519547 10.056584 32 H 2.767319 2.331615 6.075357 3.304925 4.108046 33 H 3.275020 3.895614 7.443365 2.596642 2.072939 34 H 3.418425 2.313221 6.347549 3.355932 2.059663 35 H 4.383570 4.946077 6.936069 2.536526 5.197649 36 H 4.783602 3.892114 5.445294 3.108913 5.176094 37 H 3.819276 4.588352 7.065625 3.850994 5.940553 38 H 5.210559 4.606898 6.391081 0.977341 2.437012 39 H 6.470276 4.494276 4.497831 2.324817 3.852442 40 H 6.937959 2.570416 2.609804 5.841376 5.228475 41 H 8.361063 5.195136 2.599053 4.755638 5.454924 42 H 5.869759 3.472674 6.138485 4.881515 2.131706 43 H 2.446337 6.818774 11.113031 6.187444 6.700143 44 H 8.009455 6.395551 7.120680 4.610933 3.131479 45 H 4.434116 8.681813 12.669929 7.039945 7.925792 46 H 4.908621 7.474367 10.176429 4.033216 6.116532 47 H 6.776475 10.846940 14.533916 8.512221 9.621335 48 H 7.118123 9.930001 12.439692 6.275074 8.214983 6 7 8 9 10 6 N 0.000000 7 N 5.086110 0.000000 8 N 6.958278 2.254343 0.000000 9 N 7.613044 10.704297 12.689362 0.000000 10 C 3.234225 2.974647 4.501283 10.393974 0.000000 11 C 2.497041 4.452195 5.944362 10.052942 1.562117 12 C 3.584501 2.428830 3.609081 10.444350 1.547254 13 C 4.675117 3.425176 4.416273 11.837227 1.535104 14 C 3.026784 5.383253 7.029695 10.100949 2.553786 15 C 1.298927 4.887024 6.494870 8.873068 2.558743 16 C 5.524198 4.317513 4.701701 12.935739 2.577759 17 C 5.503985 3.704863 4.732337 12.233016 2.548678 18 C 1.377549 5.987598 7.752074 6.865792 4.443837 19 C 6.854863 5.240285 5.254496 14.232856 3.867948 20 C 6.839190 4.734383 5.279321 13.586554 3.844767 21 C 6.054670 2.198928 1.324370 12.283225 3.606468 22 C 2.315104 6.472199 7.941611 7.774974 4.817016 23 C 7.399204 5.388986 5.502121 14.505930 4.333053 24 C 2.454544 6.705438 8.599900 5.395735 5.555393 25 C 6.394996 1.323708 1.353515 11.737509 4.127374 26 C 3.745718 7.850240 9.627965 4.833140 6.832110 27 C 2.830271 6.556786 8.633666 4.833878 5.633385 28 C 4.880177 8.716530 10.560505 3.511127 7.934823 29 C 4.215861 7.567015 9.658686 3.511571 6.924870 30 C 5.073432 8.594308 10.579323 2.592001 7.980426 31 C 6.468027 9.728482 11.718413 1.163373 9.298800 32 H 3.329361 4.967036 6.102442 10.940235 2.143456 33 H 2.964288 2.734172 4.160176 9.470594 2.160796 34 H 4.069301 3.303493 3.919941 11.128719 2.194334 35 H 2.799656 5.292327 7.177637 9.320324 2.833499 36 H 4.064900 5.510160 6.986755 11.067534 2.768177 37 H 3.258742 6.387047 7.988409 10.138946 3.502343 38 H 3.790680 1.918036 4.052450 9.735742 1.934195 39 H 5.278764 3.547557 4.961016 11.534039 2.710216 40 H 7.585687 6.077938 5.812756 15.070700 4.730638 41 H 7.581334 5.308054 5.863095 13.997173 4.714216 42 H 6.408260 3.228129 2.153025 12.890058 4.016606 43 H 3.359195 7.333935 8.685249 7.747060 5.836951 44 H 7.096539 2.103214 2.150372 11.896298 4.961016 45 H 4.110780 8.231894 9.846960 5.633578 7.114068 46 H 2.448768 5.855632 8.014921 5.652752 4.867595 47 H 5.846810 9.645697 11.408600 3.494073 8.907303 48 H 4.844189 7.734494 9.889024 3.495066 7.260415 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910062 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816922 4.490681 17 C 3.574138 3.638707 1.397078 3.634499 4.922510 18 C 3.676111 4.454738 5.914301 4.280855 2.220988 19 C 4.439018 4.407575 2.451902 4.836565 5.829146 20 C 4.748552 4.805073 2.442744 4.687706 6.175441 21 C 4.909779 2.534112 3.633827 6.128842 5.438503 22 C 3.914295 4.586414 6.197462 4.757160 2.438839 23 C 5.073919 5.089429 2.798059 5.179641 6.532026 24 C 4.942441 5.578937 7.052959 5.334128 3.584942 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173927 6.692787 8.339543 6.622337 4.732150 27 C 5.223011 5.861335 7.080260 5.364577 4.123104 28 C 7.365748 7.827387 9.446219 7.695324 5.979722 29 C 6.585776 7.126722 8.350245 6.638744 5.508794 30 C 7.548148 8.022586 9.456592 7.707644 6.309808 31 C 8.922527 9.346091 10.756615 9.013132 7.720207 32 H 1.094174 2.815655 2.634018 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149214 2.577144 34 H 2.767886 1.089831 2.828911 4.236839 3.132219 35 H 2.167270 4.189829 3.543723 1.090961 2.747685 36 H 2.172211 4.239966 2.697133 1.092981 3.442974 37 H 2.164234 4.703044 4.012203 1.093120 2.718966 38 H 3.222796 2.410200 2.733633 3.786409 3.751432 39 H 3.765822 3.871014 2.130969 3.652405 4.951293 40 H 5.148228 5.092752 3.427750 5.610328 6.468227 41 H 5.633060 5.711791 3.427783 5.396661 7.033688 42 H 5.102966 2.873783 3.942855 6.408161 5.625382 43 H 4.948132 5.465979 7.199549 5.796264 3.498655 44 H 6.490795 4.461880 5.037060 7.289112 6.982486 45 H 6.362262 6.847318 8.599788 6.940650 4.864055 46 H 4.569757 5.288929 6.245875 4.588759 3.715522 47 H 8.305371 8.716426 10.424833 8.676530 6.876317 48 H 7.048094 7.575048 8.606598 6.958420 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647078 6.825852 0.000000 19 C 1.385328 2.783653 8.006260 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780708 4.309386 6.825476 4.542746 4.997960 22 C 6.662408 7.301424 1.373774 8.015108 8.567303 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923582 7.808574 1.470283 9.274597 9.176904 25 C 4.911552 4.343186 7.248866 5.584717 5.077658 26 C 9.128322 9.159846 2.511315 10.495022 10.526218 27 C 8.135630 7.601528 2.482541 9.435215 8.970661 28 C 10.326776 10.156983 3.780646 11.685563 11.535910 29 C 9.456873 8.770528 3.762592 10.739593 10.129443 30 C 10.480112 9.988389 4.273819 11.802706 11.361771 31 C 11.826356 11.206989 5.702428 13.134449 12.570567 32 H 2.737662 3.857594 4.307773 3.969229 4.824956 33 H 4.139918 4.492673 3.629312 5.471883 5.749297 34 H 2.893154 4.122406 4.795668 4.169476 5.116981 35 H 4.552607 3.846626 4.097759 5.571059 4.995229 36 H 3.350587 3.008892 5.347733 4.132570 3.848754 37 H 4.529780 4.636194 4.297515 5.491714 5.579581 38 H 4.023314 2.901059 4.937641 5.078278 4.221733 39 H 3.352659 1.084100 6.619839 3.867694 2.148321 40 H 2.153002 3.867034 8.656463 1.083437 3.411818 41 H 3.843387 2.165810 8.929646 3.401576 1.084153 42 H 3.713553 4.803092 7.100286 4.404020 5.371269 43 H 7.581156 8.341251 2.220493 8.922880 9.593642 44 H 5.797979 4.893556 7.951644 6.367810 5.534693 45 H 9.244436 9.545279 2.745952 10.615008 10.887050 46 H 7.382709 6.651834 2.670352 8.635598 8.007158 47 H 11.252812 11.182401 4.655924 12.621097 12.560750 48 H 9.802673 8.859484 4.629925 11.029796 10.184006 21 22 23 24 25 21 C 0.000000 22 C 6.877407 0.000000 23 C 5.077686 8.854580 0.000000 24 C 7.818447 2.538797 9.810922 0.000000 25 C 2.090848 7.664108 5.633177 7.941844 0.000000 26 C 8.836253 3.026367 11.107239 1.403722 9.031652 27 C 8.013015 3.777846 9.779420 1.403186 7.785644 28 C 9.878591 4.410259 12.213926 2.425888 9.860536 29 C 9.146667 4.959906 11.014505 2.426737 8.728220 30 C 10.024503 5.219504 12.177643 2.803734 9.726742 31 C 11.251682 6.624502 13.448957 4.232362 10.804421 32 H 4.950405 4.211526 4.843385 5.688450 6.038293 33 H 3.198678 3.825805 6.132201 4.658552 3.871194 34 H 2.647012 4.614399 5.108436 6.060768 4.137700 35 H 6.409804 4.870114 5.729250 4.901189 6.526828 36 H 6.153735 5.781045 4.317534 6.398684 6.581934 37 H 7.009681 4.633132 5.933630 5.357224 7.592942 38 H 3.677272 5.672007 5.125400 5.631686 3.139261 39 H 4.688477 7.286266 3.373036 7.433571 4.278382 40 H 5.056703 8.514595 2.162696 9.988515 6.335443 41 H 5.779974 9.440093 2.145456 9.849836 5.541083 42 H 1.081146 6.945633 5.174984 8.208236 3.150454 43 H 7.615727 1.080602 9.825931 2.949027 8.472645 44 H 3.136572 8.481971 6.223818 8.503487 1.081481 45 H 8.966074 2.728995 11.346192 2.165737 9.388028 46 H 7.435847 4.043639 8.881156 2.147222 7.106074 47 H 10.715370 5.069227 13.200434 3.408799 10.756700 48 H 9.492234 5.901961 11.172482 3.409934 8.851690 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810328 6.141199 8.078242 7.520687 8.394317 33 H 5.713470 5.001604 6.822959 6.236886 7.054119 34 H 7.069082 6.543783 8.293911 7.849677 8.644628 35 H 6.250650 4.675018 7.189173 5.864113 7.028516 36 H 7.703210 6.355230 8.761111 7.597287 8.719951 37 H 6.535897 5.526846 7.629451 6.781071 7.741271 38 H 6.938610 5.313943 7.798640 6.389026 7.563715 39 H 8.814418 7.047744 9.703760 8.124355 9.401529 40 H 11.150249 10.257148 12.389605 11.588980 12.596387 41 H 11.225207 9.512341 12.161993 10.593508 11.879513 42 H 9.158274 8.561656 10.280617 9.751103 10.556099 43 H 2.918300 4.324921 4.255248 5.325343 5.301185 44 H 9.591104 8.198650 10.307747 9.020178 10.049603 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373027 3.252748 0.000000 34 H 10.007012 2.606952 1.778978 0.000000 35 H 8.269738 3.059444 4.264342 4.748571 0.000000 36 H 9.998894 2.497141 4.716197 4.527709 1.776072 37 H 9.049508 2.474157 4.854296 4.877784 1.774177 38 H 8.732545 4.034367 2.600162 3.460763 3.491314 39 H 10.551438 4.317828 4.530158 4.581356 3.545450 40 H 13.954844 4.493961 6.149606 4.650795 6.440394 41 H 13.025455 5.804775 6.602337 6.116548 5.557056 42 H 11.829226 4.915047 3.581077 2.547074 6.845658 43 H 6.635595 5.143537 4.668214 5.397295 5.925754 44 H 11.030396 6.969232 4.766144 5.189907 7.121402 45 H 4.580939 6.844474 5.882212 7.062628 6.728491 46 H 4.596871 5.573621 4.553846 6.064268 3.794994 47 H 2.676000 8.956167 7.691937 9.118015 8.215965 48 H 2.676148 8.048897 6.751327 8.390985 6.068216 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989153 4.821375 0.000000 39 H 3.168937 4.710455 2.413390 0.000000 40 H 4.934386 6.134926 6.056882 4.951040 0.000000 41 H 4.520618 6.287831 4.769803 2.498790 4.300467 42 H 6.420546 7.187152 4.508543 5.358092 4.699654 43 H 6.815101 5.591654 6.668420 8.347601 9.354147 44 H 7.265827 8.338632 3.663345 4.662976 7.153763 45 H 8.025262 6.770211 7.443576 9.311914 11.181370 46 H 5.509623 4.888291 4.440153 6.042383 9.509562 47 H 9.753405 8.555311 8.815500 10.755941 13.287136 48 H 7.833274 7.177222 6.498402 8.107810 11.936826 41 42 43 44 45 41 H 0.000000 42 H 6.242998 0.000000 43 H 10.485620 7.610922 0.000000 44 H 5.809027 4.167619 9.292775 0.000000 45 H 11.658365 9.165665 2.251691 10.029541 0.000000 46 H 8.501168 8.046083 4.797912 7.495389 4.298277 47 H 13.209106 11.070123 4.702119 11.209858 2.451772 48 H 10.543345 10.184143 6.347933 9.027591 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740246 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5491936368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3696 2949. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2360 2252. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000003237 -0.000002176 2 9 0.000000366 -0.000002428 -0.000000719 3 9 -0.000000183 0.000001394 -0.000000081 4 8 -0.000000232 0.000001514 0.000000635 5 7 -0.000000077 -0.000001015 0.000003130 6 7 0.000000138 -0.000000190 -0.000001480 7 7 -0.000000180 0.000000378 0.000003818 8 7 -0.000000073 -0.000001256 0.000005574 9 7 -0.000000274 0.000002606 -0.000000216 10 6 -0.000000017 0.000000058 0.000000079 11 6 0.000000104 -0.000000404 -0.000001741 12 6 0.000000138 -0.000001432 0.000001388 13 6 -0.000000058 0.000000408 0.000000080 14 6 -0.000000029 0.000001108 -0.000002938 15 6 0.000000212 -0.000001115 -0.000001689 16 6 0.000000134 -0.000000840 -0.000000338 17 6 -0.000000289 0.000002016 0.000000412 18 6 0.000000215 -0.000001234 -0.000001552 19 6 0.000000101 -0.000000546 -0.000000401 20 6 -0.000000340 0.000002381 0.000000370 21 6 0.000000047 -0.000001919 0.000004066 22 6 0.000000471 -0.000002887 -0.000001962 23 6 -0.000000156 0.000001087 -0.000000030 24 6 0.000000120 -0.000000425 -0.000001282 25 6 -0.000000252 0.000000252 0.000005326 26 6 0.000000283 -0.000001336 -0.000001437 27 6 -0.000000097 0.000001300 -0.000000862 28 6 0.000000160 -0.000000516 -0.000001353 29 6 -0.000000086 0.000002071 -0.000000449 30 6 -0.000000011 0.000001177 -0.000000790 31 6 -0.000000608 0.000001815 -0.000000249 32 1 0.000000283 -0.000001403 -0.000002166 33 1 0.000000159 -0.000001534 0.000001485 34 1 0.000000305 -0.000002603 0.000000958 35 1 -0.000000176 0.000002136 -0.000002527 36 1 -0.000000083 0.000001610 -0.000002970 37 1 0.000000088 0.000000740 -0.000004229 38 1 -0.000000305 0.000001596 0.000001880 39 1 -0.000000442 0.000003014 0.000000715 40 1 0.000000244 -0.000001556 -0.000000721 41 1 -0.000000524 0.000003639 0.000000645 42 1 0.000000293 -0.000003138 0.000003582 43 1 0.000000632 -0.000003905 -0.000002154 44 1 -0.000000447 0.000001224 0.000006312 45 1 0.000000420 -0.000002661 -0.000001797 46 1 -0.000000254 0.000001981 -0.000000697 47 1 0.000000202 -0.000001289 -0.000001298 48 1 -0.000000475 0.000003364 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006312 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000037 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 44 DE= 2.73D-12 DEPred=-1.63D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00014 0.00198 0.00283 0.00314 0.00466 Eigenvalues --- 0.00565 0.00988 0.01239 0.01396 0.01494 Eigenvalues --- 0.01799 0.01869 0.01900 0.02050 0.02063 Eigenvalues --- 0.02125 0.02132 0.02159 0.02169 0.02174 Eigenvalues --- 0.02179 0.02189 0.02201 0.02206 0.02229 Eigenvalues --- 0.02237 0.02261 0.02269 0.02282 0.02457 Eigenvalues --- 0.02465 0.02507 0.02928 0.03834 0.04701 Eigenvalues --- 0.04846 0.04922 0.05461 0.05581 0.05676 Eigenvalues --- 0.05819 0.05925 0.05983 0.06316 0.06771 Eigenvalues --- 0.07183 0.08055 0.08762 0.09333 0.12418 Eigenvalues --- 0.12900 0.15018 0.15632 0.15919 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16013 0.16024 Eigenvalues --- 0.16055 0.16094 0.16368 0.16613 0.17364 Eigenvalues --- 0.18056 0.18714 0.19897 0.20534 0.21905 Eigenvalues --- 0.22461 0.22733 0.23272 0.23768 0.24003 Eigenvalues --- 0.24147 0.24502 0.24791 0.24957 0.25038 Eigenvalues --- 0.25280 0.25840 0.25928 0.26207 0.26662 Eigenvalues --- 0.27780 0.28338 0.29008 0.29633 0.31724 Eigenvalues --- 0.31826 0.32874 0.33897 0.34437 0.34453 Eigenvalues --- 0.34493 0.34540 0.34752 0.34913 0.35183 Eigenvalues --- 0.35400 0.35414 0.35454 0.35473 0.35510 Eigenvalues --- 0.35526 0.35608 0.35895 0.36035 0.36381 Eigenvalues --- 0.37358 0.41152 0.41597 0.42078 0.42544 Eigenvalues --- 0.42925 0.43316 0.44176 0.45365 0.45994 Eigenvalues --- 0.46502 0.46847 0.47260 0.47533 0.47641 Eigenvalues --- 0.47835 0.48515 0.49461 0.51827 0.52252 Eigenvalues --- 0.52965 0.54622 0.55617 0.56636 0.61138 Eigenvalues --- 0.63259 0.65311 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.06372101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46070 0.53930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 0.00000 0.00000 3.23542 R3 2.55534 -0.00000 0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 0.00000 2.65667 R6 1.84691 0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53619 -0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R11 2.60319 0.00000 0.00000 -0.00000 0.00000 2.60319 R12 2.50145 0.00000 -0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 0.00000 0.00000 0.00000 0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 0.00000 -0.00000 0.00000 2.05948 R24 2.63795 -0.00000 -0.00000 0.00000 0.00000 2.63795 R25 2.64009 -0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 0.00000 -0.00000 0.00000 -0.00000 2.06162 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.14029 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D118 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D120 -0.00114 0.00000 0.00000 -0.00000 0.00000 -0.00114 D121 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D122 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D123 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00047 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 0.000014 0.000004 NO Predicted change in Energy=-9.602154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751006 -1.717872 2.564703 2 9 0 -3.568994 -1.136257 1.734970 3 9 0 -7.011160 -1.111540 -1.434109 4 8 0 -0.872857 0.284396 -1.260930 5 7 0 -2.126676 2.041242 0.724868 6 7 0 1.549209 -1.019194 0.232239 7 7 0 -1.818848 2.740861 -0.389624 8 7 0 -3.479267 3.763344 0.741571 9 7 0 8.655410 0.942027 -1.668805 10 6 0 -1.560502 -0.211988 -0.139698 11 6 0 -0.887457 -1.564351 0.258216 12 6 0 -1.435350 0.802074 1.022202 13 6 0 -3.037914 -0.458874 -0.475623 14 6 0 -0.806236 -2.517879 -0.937052 15 6 0 0.477594 -1.385491 0.868381 16 6 0 -3.968926 -0.904557 0.464189 17 6 0 -3.519236 -0.247325 -1.769996 18 6 0 2.651310 -0.970682 1.057261 19 6 0 -5.304495 -1.131194 0.174316 20 6 0 -4.851244 -0.460889 -2.112336 21 6 0 -3.117588 2.662605 1.383067 22 6 0 2.403741 -1.319053 2.362865 23 6 0 -5.722948 -0.899778 -1.127797 24 6 0 3.947360 -0.565844 0.493264 25 6 0 -2.660275 3.761319 -0.336042 26 6 0 5.116525 -0.541403 1.269726 27 6 0 4.027034 -0.191580 -0.856739 28 6 0 6.327426 -0.154861 0.719781 29 6 0 5.232999 0.196658 -1.418482 30 6 0 6.393163 0.217643 -0.631512 31 6 0 7.640011 0.616854 -1.203333 32 1 0 -1.528565 -2.012038 1.023575 33 1 0 -0.376926 1.026115 1.177605 34 1 0 -1.856334 0.404359 1.945417 35 1 0 -0.152230 -2.106321 -1.707177 36 1 0 -1.797647 -2.681891 -1.366949 37 1 0 -0.405869 -3.483740 -0.618100 38 1 0 -1.069508 1.239957 -1.319482 39 1 0 -2.815158 0.087543 -2.523264 40 1 0 -5.989611 -1.475650 0.939693 41 1 0 -5.211314 -0.293211 -3.121108 42 1 0 -3.531331 2.288411 2.309173 43 1 0 3.086901 -1.363075 3.198961 44 1 0 -2.673965 4.525981 -1.100703 45 1 0 5.087926 -0.828839 2.315450 46 1 0 3.125182 -0.209389 -1.458024 47 1 0 7.224512 -0.140397 1.329434 48 1 0 5.282715 0.484590 -2.463264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437245 0.000000 3 F 8.752678 4.678908 0.000000 4 O 4.613186 4.273504 6.297412 0.000000 5 N 5.079074 3.632780 6.201564 2.932911 0.000000 6 N 2.562356 5.335533 8.721534 3.129745 4.808439 7 N 5.934013 4.754888 6.549202 2.772777 1.351413 8 N 7.159801 5.000098 6.400964 4.786069 2.189843 9 N 9.352927 12.858499 15.802330 9.559639 11.099159 10 C 3.863229 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675540 2.969445 6.386316 2.407713 1.449785 13 C 5.018424 2.372260 4.139004 2.420048 2.919267 14 C 3.915010 4.084289 6.381688 2.821716 5.029028 15 C 1.750069 4.145838 7.839512 3.024270 4.306428 16 C 5.229857 1.352226 3.591875 3.738354 3.484189 17 C 6.259960 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259305 9.979484 4.401021 5.657855 19 C 6.536607 2.334015 2.345234 4.868597 4.523935 20 C 7.405397 4.111210 2.355541 4.136170 4.661937 21 C 5.962455 3.841738 6.110692 4.205403 1.342097 22 C 1.712112 6.008430 10.153838 5.141890 5.873610 23 C 7.497728 3.590386 1.340955 4.994335 5.001514 24 C 3.979285 7.639554 11.140095 5.199481 6.613959 25 C 7.076207 5.394545 6.624252 4.017371 2.090197 26 C 4.703063 8.718288 12.438509 6.554301 7.709143 27 C 4.976765 8.081400 11.091502 4.939520 6.734621 28 C 6.078092 9.996644 13.545197 7.480658 8.734686 29 C 6.294398 9.444364 12.313856 6.108519 7.884241 30 C 6.767270 10.328497 13.493953 7.293536 8.817763 31 C 8.191912 11.719591 14.754572 8.519551 10.056590 32 H 2.767319 2.331615 6.075357 3.304925 4.108046 33 H 3.275018 3.895614 7.443365 2.596642 2.072939 34 H 3.418421 2.313221 6.347549 3.355932 2.059663 35 H 4.383570 4.946078 6.936071 2.536526 5.197649 36 H 4.783603 3.892115 5.445295 3.108912 5.176094 37 H 3.819278 4.588352 7.065625 3.850994 5.940553 38 H 5.210558 4.606897 6.391080 0.977341 2.437013 39 H 6.470276 4.494276 4.497831 2.324817 3.852443 40 H 6.937957 2.570416 2.609804 5.841377 5.228475 41 H 8.361062 5.195136 2.599053 4.755639 5.454924 42 H 5.869754 3.472675 6.138488 4.881516 2.131706 43 H 2.446337 6.818772 11.113030 6.187444 6.700141 44 H 8.009453 6.395550 7.120678 4.610933 3.131479 45 H 4.434115 8.681804 12.669924 7.039937 7.925768 46 H 4.908622 7.474376 10.176438 4.033235 6.116566 47 H 6.776474 10.846934 14.533914 8.512216 9.621319 48 H 7.118123 9.930009 12.439700 6.275089 8.215012 6 7 8 9 10 6 N 0.000000 7 N 5.086112 0.000000 8 N 6.958280 2.254343 0.000000 9 N 7.613044 10.704307 12.689370 0.000000 10 C 3.234226 2.974647 4.501284 10.393978 0.000000 11 C 2.497041 4.452195 5.944362 10.052942 1.562117 12 C 3.584502 2.428831 3.609081 10.444355 1.547254 13 C 4.675118 3.425175 4.416274 11.837231 1.535104 14 C 3.026783 5.383252 7.029696 10.100948 2.553786 15 C 1.298927 4.887024 6.494869 8.873068 2.558743 16 C 5.524198 4.317511 4.701702 12.935741 2.577759 17 C 5.503986 3.704862 4.732339 12.233020 2.548678 18 C 1.377549 5.987599 7.752073 6.865792 4.443837 19 C 6.854863 5.240283 5.254496 14.232859 3.867948 20 C 6.839191 4.734381 5.279323 13.586559 3.844767 21 C 6.054671 2.198928 1.324370 12.283232 3.606469 22 C 2.315104 6.472199 7.941608 7.774973 4.817015 23 C 7.399204 5.388984 5.502122 14.505934 4.333053 24 C 2.454545 6.705442 8.599902 5.395734 5.555394 25 C 6.394998 1.323708 1.353515 11.737520 4.127375 26 C 3.745718 7.850229 9.627950 4.833139 6.832106 27 C 2.830271 6.556809 8.633688 4.833878 5.633394 28 C 4.880177 8.716523 10.560494 3.511127 7.934821 29 C 4.215861 7.567038 9.658709 3.511571 6.924878 30 C 5.073432 8.594316 10.579330 2.592001 7.980429 31 C 6.468028 9.728491 11.718420 1.163373 9.298803 32 H 3.329361 4.967036 6.102442 10.940235 2.143456 33 H 2.964288 2.734172 4.160176 9.470598 2.160796 34 H 4.069300 3.303493 3.919941 11.128722 2.194334 35 H 2.799656 5.292328 7.177639 9.320322 2.833499 36 H 4.064899 5.510159 6.986755 11.067533 2.768177 37 H 3.258741 6.387047 7.988410 10.138943 3.502342 38 H 3.790683 1.918036 4.052451 9.735749 1.934195 39 H 5.278765 3.547556 4.961018 11.534044 2.710216 40 H 7.585688 6.077936 5.812756 15.070702 4.730638 41 H 7.581336 5.308052 5.863097 13.997179 4.714216 42 H 6.408260 3.228129 2.153025 12.890063 4.016607 43 H 3.359195 7.333935 8.685246 7.747060 5.836951 44 H 7.096541 2.103214 2.150372 11.896311 4.961016 45 H 4.110781 8.231871 9.846930 5.633578 7.114060 46 H 2.448768 5.855672 8.014959 5.652752 4.867610 47 H 5.846810 9.645682 11.408579 3.494073 8.907298 48 H 4.844189 7.734529 9.889060 3.495066 7.260427 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910061 3.876050 2.487993 0.000000 16 C 3.158039 3.105314 1.395946 3.816923 4.490680 17 C 3.574138 3.638707 1.397078 3.634499 4.922510 18 C 3.676111 4.454738 5.914301 4.280856 2.220988 19 C 4.439018 4.407574 2.451902 4.836566 5.829146 20 C 4.748552 4.805073 2.442744 4.687706 6.175441 21 C 4.909779 2.534112 3.633829 6.128843 5.438503 22 C 3.914295 4.586412 6.197461 4.757161 2.438839 23 C 5.073920 5.089429 2.798059 5.179642 6.532026 24 C 4.942441 5.578938 7.052960 5.334128 3.584943 25 C 5.644359 3.478850 4.239354 6.574724 6.147073 26 C 6.173927 6.692777 8.339540 6.622342 4.732150 27 C 5.223012 5.861349 7.080268 5.364570 4.123104 28 C 7.365749 7.827380 9.446217 7.695329 5.979722 29 C 6.585777 7.126735 8.350252 6.638738 5.508795 30 C 7.548149 8.022590 9.456595 7.707644 6.309808 31 C 8.922527 9.346095 10.756618 9.013131 7.720207 32 H 1.094174 2.815656 2.634018 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149214 2.577144 34 H 2.767885 1.089831 2.828911 4.236839 3.132218 35 H 2.167270 4.189829 3.543724 1.090961 2.747685 36 H 2.172211 4.239966 2.697133 1.092981 3.442974 37 H 2.164234 4.703044 4.012203 1.093120 2.718967 38 H 3.222796 2.410200 2.733633 3.786409 3.751432 39 H 3.765822 3.871015 2.130968 3.652405 4.951293 40 H 5.148228 5.092752 3.427750 5.610329 6.468226 41 H 5.633060 5.711791 3.427783 5.396662 7.033688 42 H 5.102967 2.873783 3.942857 6.408162 5.625381 43 H 4.948132 5.465977 7.199549 5.796264 3.498655 44 H 6.490795 4.461880 5.037059 7.289112 6.982487 45 H 6.362263 6.847298 8.599781 6.940660 4.864055 46 H 4.569757 5.288954 6.245888 4.588745 3.715522 47 H 8.305372 8.716414 10.424829 8.676537 6.876318 48 H 7.048095 7.575069 8.606608 6.958409 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647078 6.825853 0.000000 19 C 1.385328 2.783653 8.006259 0.000000 20 C 2.759313 1.391780 8.160549 2.425597 0.000000 21 C 3.780708 4.309388 6.825475 4.542747 4.997962 22 C 6.662407 7.301424 1.373774 8.015106 8.567302 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923583 7.808576 1.470283 9.274598 9.176906 25 C 4.911551 4.343186 7.248866 5.584716 5.077658 26 C 9.128318 9.159845 2.511315 10.495019 10.526217 27 C 8.135636 7.601535 2.482541 9.435220 8.970667 28 C 10.326774 10.156983 3.780646 11.685561 11.535910 29 C 9.456879 8.770536 3.762593 10.739598 10.129450 30 C 10.480114 9.988393 4.273819 11.802708 11.361775 31 C 11.826358 11.206993 5.702428 13.134451 12.570571 32 H 2.737662 3.857593 4.307773 3.969228 4.824956 33 H 4.139918 4.492673 3.629311 5.471883 5.749297 34 H 2.893154 4.122406 4.795666 4.169476 5.116981 35 H 4.552608 3.846627 4.097759 5.571061 4.995231 36 H 3.350588 3.008891 5.347733 4.132571 3.848754 37 H 4.529780 4.636194 4.297516 5.491714 5.579581 38 H 4.023313 2.901058 4.937643 5.078278 4.221732 39 H 3.352659 1.084100 6.619840 3.867694 2.148321 40 H 2.153002 3.867034 8.656462 1.083437 3.411818 41 H 3.843387 2.165810 8.929647 3.401576 1.084153 42 H 3.713555 4.803095 7.100283 4.404023 5.371272 43 H 7.581155 8.341251 2.220493 8.922878 9.593641 44 H 5.797978 4.893555 7.951646 6.367808 5.534692 45 H 9.244429 9.545274 2.745952 10.615002 10.887046 46 H 7.382719 6.651846 2.670352 8.635607 8.007169 47 H 11.252807 11.182398 4.655924 12.621093 12.560748 48 H 9.802682 8.859495 4.629925 11.029805 10.184017 21 22 23 24 25 21 C 0.000000 22 C 6.877403 0.000000 23 C 5.077688 8.854580 0.000000 24 C 7.818448 2.538797 9.810923 0.000000 25 C 2.090848 7.664107 5.633176 7.941847 0.000000 26 C 8.836239 3.026366 11.107237 1.403722 9.031640 27 C 8.013035 3.777847 9.779426 1.403186 7.785669 28 C 9.878580 4.410258 12.213925 2.425888 9.860527 29 C 9.146686 4.959906 11.014511 2.426737 8.728245 30 C 10.024507 5.219503 12.177646 2.803734 9.726750 31 C 11.251688 6.624502 13.448961 4.232361 10.804431 32 H 4.950406 4.211526 4.843385 5.688450 6.038293 33 H 3.198677 3.825803 6.132201 4.658553 3.871194 34 H 2.647012 4.614396 5.108436 6.060768 4.137700 35 H 6.409806 4.870114 5.729252 4.901188 6.526829 36 H 6.153736 5.781046 4.317535 6.398684 6.581933 37 H 7.009682 4.633134 5.933631 5.357225 7.592942 38 H 3.677272 5.672007 5.125399 5.631690 3.139261 39 H 4.688479 7.286266 3.373036 7.433574 4.278383 40 H 5.056703 8.514593 2.162696 9.988516 6.335442 41 H 5.779977 9.440093 2.145456 9.849839 5.541083 42 H 1.081146 6.945629 5.174987 8.208235 3.150454 43 H 7.615724 1.080602 9.825930 2.949027 8.472644 44 H 3.136572 8.481971 6.223817 8.503491 1.081481 45 H 8.966045 2.728994 11.346187 2.165737 9.388001 46 H 7.435881 4.043640 8.881165 2.147222 7.106115 47 H 10.715350 5.069226 13.200431 3.408799 10.756682 48 H 9.492265 5.901961 11.172491 3.409934 8.851729 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810328 6.141199 8.078242 7.520687 8.394317 33 H 5.713458 5.001620 6.822951 6.236901 7.054122 34 H 7.069072 6.543794 8.293904 7.849688 8.644630 35 H 6.250655 4.675010 7.189177 5.864107 7.028515 36 H 7.703214 6.355224 8.761115 7.597281 8.719950 37 H 6.535906 5.526834 7.629458 6.781060 7.741270 38 H 6.938605 5.313960 7.798637 6.389043 7.563721 39 H 8.814417 7.047752 9.703760 8.124364 9.401533 40 H 11.150246 10.257153 12.389603 11.588986 12.596389 41 H 11.225207 9.512348 12.161994 10.593516 11.879517 42 H 9.158259 8.561673 10.280605 9.751119 10.556102 43 H 2.918298 4.324922 4.255247 5.325343 5.301185 44 H 9.591092 8.198676 10.307739 9.020205 10.049613 45 H 1.084885 3.405051 2.129969 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.373030 3.252748 0.000000 34 H 10.007014 2.606952 1.778978 0.000000 35 H 8.269737 3.059444 4.264342 4.748571 0.000000 36 H 9.998893 2.497142 4.716197 4.527709 1.776072 37 H 9.049506 2.474156 4.854296 4.877784 1.774177 38 H 8.732551 4.034367 2.600162 3.460764 3.491314 39 H 10.551443 4.317827 4.530158 4.581357 3.545451 40 H 13.954846 4.493961 6.149606 4.650795 6.440395 41 H 13.025460 5.804774 6.602337 6.116549 5.557058 42 H 11.829230 4.915047 3.581076 2.547074 6.845660 43 H 6.635595 5.143537 4.668213 5.397292 5.925754 44 H 11.030408 6.969232 4.766144 5.189907 7.121403 45 H 4.580939 6.844475 5.882190 7.062609 6.728500 46 H 4.596871 5.573620 4.553875 6.064289 3.794978 47 H 2.675999 8.956168 7.691923 9.118002 8.215971 48 H 2.676148 8.048896 6.751349 8.391002 6.068205 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989151 4.821375 0.000000 39 H 3.168936 4.710454 2.413389 0.000000 40 H 4.934388 6.134926 6.056881 4.951040 0.000000 41 H 4.520618 6.287830 4.769803 2.498790 4.300467 42 H 6.420548 7.187152 4.508544 5.358094 4.699656 43 H 6.815102 5.591656 6.668420 8.347602 9.354145 44 H 7.265827 8.338632 3.663346 4.662977 7.153761 45 H 8.025271 6.770229 7.443563 9.311909 11.181363 46 H 5.509610 4.888269 4.440182 6.042396 9.509570 47 H 9.753411 8.555324 8.815492 10.755939 13.287131 48 H 7.833264 7.177205 6.498426 8.107823 11.936833 41 42 43 44 45 41 H 0.000000 42 H 6.243001 0.000000 43 H 10.485620 7.610917 0.000000 44 H 5.809026 4.167619 9.292775 0.000000 45 H 11.658361 9.165635 2.251688 10.029514 0.000000 46 H 8.501179 8.046114 4.797913 7.495433 4.298277 47 H 13.209104 11.070102 4.702117 11.209840 2.451772 48 H 10.543356 10.184171 6.347933 9.027633 4.959753 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740247 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5490705583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3537 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2059 78. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000553 -0.000003229 -0.000002198 2 9 0.000000367 -0.000002426 -0.000000702 3 9 -0.000000195 0.000001397 -0.000000086 4 8 -0.000000263 0.000001535 0.000000642 5 7 0.000000080 -0.000001071 0.000002999 6 7 0.000000018 -0.000000251 -0.000001433 7 7 -0.000000289 0.000000358 0.000003983 8 7 -0.000000106 -0.000001086 0.000005430 9 7 -0.000000356 0.000002574 -0.000000171 10 6 -0.000000003 0.000000053 0.000000114 11 6 0.000000172 -0.000000386 -0.000001697 12 6 0.000000121 -0.000001404 0.000001394 13 6 -0.000000034 0.000000403 0.000000107 14 6 -0.000000021 0.000001146 -0.000002906 15 6 0.000000229 -0.000001096 -0.000001776 16 6 0.000000158 -0.000000829 -0.000000369 17 6 -0.000000303 0.000002020 0.000000400 18 6 0.000000297 -0.000001191 -0.000001573 19 6 0.000000048 -0.000000549 -0.000000436 20 6 -0.000000330 0.000002385 0.000000364 21 6 0.000000107 -0.000001981 0.000004037 22 6 0.000000464 -0.000002901 -0.000001965 23 6 -0.000000131 0.000001075 0.000000006 24 6 0.000000090 -0.000000425 -0.000001295 25 6 -0.000000251 0.000000230 0.000005351 26 6 0.000000236 -0.000001350 -0.000001450 27 6 -0.000000160 0.000001266 -0.000000766 28 6 0.000000144 -0.000000578 -0.000001162 29 6 -0.000000294 0.000002080 -0.000000587 30 6 -0.000000143 0.000001118 -0.000000648 31 6 -0.000000145 0.000001972 -0.000000481 32 1 0.000000276 -0.000001410 -0.000002177 33 1 0.000000126 -0.000001542 0.000001483 34 1 0.000000311 -0.000002598 0.000000959 35 1 -0.000000182 0.000002124 -0.000002531 36 1 -0.000000094 0.000001600 -0.000002981 37 1 0.000000094 0.000000730 -0.000004235 38 1 -0.000000288 0.000001579 0.000001864 39 1 -0.000000451 0.000003013 0.000000707 40 1 0.000000250 -0.000001553 -0.000000718 41 1 -0.000000517 0.000003637 0.000000651 42 1 0.000000254 -0.000003176 0.000003667 43 1 0.000000635 -0.000003908 -0.000002135 44 1 -0.000000453 0.000001224 0.000006320 45 1 0.000000439 -0.000002686 -0.000001814 46 1 -0.000000246 0.000002013 -0.000000693 47 1 0.000000236 -0.000001312 -0.000001315 48 1 -0.000000451 0.000003408 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000018 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 45 DE= -3.27D-11 DEPred=-9.60D-12 R= 3.41D+00 Trust test= 3.41D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00013 0.00171 0.00291 0.00343 0.00468 Eigenvalues --- 0.00533 0.00959 0.01145 0.01392 0.01489 Eigenvalues --- 0.01794 0.01840 0.01897 0.02051 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02168 0.02174 Eigenvalues --- 0.02179 0.02188 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02260 0.02267 0.02283 0.02455 Eigenvalues --- 0.02459 0.02507 0.02909 0.03815 0.04747 Eigenvalues --- 0.04825 0.04908 0.05453 0.05592 0.05677 Eigenvalues --- 0.05812 0.05915 0.05951 0.06333 0.06771 Eigenvalues --- 0.07121 0.08005 0.08881 0.09336 0.12333 Eigenvalues --- 0.14552 0.14948 0.15087 0.15853 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16013 0.16024 Eigenvalues --- 0.16062 0.16093 0.16345 0.16639 0.17275 Eigenvalues --- 0.18041 0.18429 0.19298 0.21045 0.21973 Eigenvalues --- 0.22493 0.22750 0.23121 0.23658 0.24005 Eigenvalues --- 0.24154 0.24490 0.24801 0.24959 0.25016 Eigenvalues --- 0.25280 0.25834 0.25913 0.26209 0.26632 Eigenvalues --- 0.27756 0.28307 0.29258 0.30226 0.31788 Eigenvalues --- 0.31887 0.32745 0.33558 0.34442 0.34450 Eigenvalues --- 0.34500 0.34557 0.34760 0.34869 0.35159 Eigenvalues --- 0.35397 0.35401 0.35441 0.35484 0.35506 Eigenvalues --- 0.35551 0.35622 0.35883 0.36070 0.36217 Eigenvalues --- 0.37267 0.41226 0.41871 0.42226 0.42292 Eigenvalues --- 0.42670 0.43275 0.44167 0.45735 0.46062 Eigenvalues --- 0.46506 0.46945 0.47133 0.47554 0.47613 Eigenvalues --- 0.47722 0.48483 0.49553 0.51518 0.52261 Eigenvalues --- 0.52956 0.55089 0.55369 0.56687 0.61007 Eigenvalues --- 0.63406 0.65101 1.25562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.44323034D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70103 0.29897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 -0.00000 0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 0.00000 0.00000 -0.00000 0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 0.00000 0.00000 2.50270 R14 2.55777 -0.00000 0.00000 -0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 0.00000 -0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R26 2.06162 -0.00000 0.00000 -0.00000 0.00000 2.06162 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 -0.00000 0.00000 0.00000 2.59606 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 -0.00000 -0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 -0.00000 0.00000 -0.00000 2.65265 R41 2.65164 -0.00000 -0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R44 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65173 0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 0.00000 0.00000 -0.00000 0.00000 2.64949 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 0.00000 0.00000 -0.00000 0.00000 2.69972 A1 1.56310 0.00000 -0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A4 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 0.00000 0.00000 -0.00000 -0.00000 2.27472 A6 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A7 1.79355 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79174 -0.00000 -0.00000 0.00000 -0.00000 1.79174 A9 1.87348 -0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93158 0.00000 -0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90834 -0.00000 0.00000 -0.00000 -0.00000 1.90834 A14 1.92578 -0.00000 -0.00000 0.00000 0.00000 1.92578 A15 1.94243 -0.00000 0.00000 -0.00000 -0.00000 1.94243 A16 1.97246 0.00000 -0.00000 0.00000 0.00000 1.97246 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 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0.00587 D25 -3.14037 0.00000 -0.00000 0.00000 0.00000 -3.14037 D26 0.00689 -0.00000 0.00000 -0.00000 0.00000 0.00689 D27 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D30 -0.92269 0.00000 -0.00000 0.00000 0.00000 -0.92269 D31 1.24799 -0.00000 -0.00000 0.00000 0.00000 1.24799 D32 -2.98731 0.00000 -0.00000 0.00000 0.00000 -2.98731 D33 -2.99286 -0.00000 -0.00000 0.00000 0.00000 -2.99286 D34 -0.82217 -0.00000 -0.00000 0.00000 0.00000 -0.82217 D35 1.22571 0.00000 -0.00000 0.00000 0.00000 1.22571 D36 1.17348 -0.00000 -0.00000 0.00000 0.00000 1.17348 D37 -2.93902 -0.00000 -0.00000 0.00000 0.00000 -2.93902 D38 -0.89113 0.00000 -0.00000 0.00000 0.00000 -0.89113 D39 1.15773 -0.00000 -0.00000 -0.00000 -0.00000 1.15773 D40 -0.92690 0.00000 -0.00000 -0.00000 -0.00000 -0.92690 D41 -3.02690 -0.00000 -0.00000 -0.00000 -0.00000 -3.02690 D42 -3.07473 -0.00000 -0.00000 -0.00000 -0.00000 -3.07473 D43 1.12382 0.00000 -0.00000 -0.00000 -0.00000 1.12382 D44 -0.97618 -0.00000 -0.00000 -0.00000 -0.00000 -0.97618 D45 -0.96837 -0.00000 -0.00000 -0.00000 -0.00000 -0.96837 D46 -3.05300 0.00000 -0.00000 -0.00000 -0.00000 -3.05300 D47 1.13018 -0.00000 -0.00000 -0.00000 -0.00000 1.13018 D48 -3.09864 -0.00000 -0.00000 0.00000 0.00000 -3.09864 D49 0.04811 0.00000 -0.00000 0.00000 0.00000 0.04811 D50 1.12437 0.00000 -0.00000 0.00000 0.00000 1.12437 D51 -2.01206 0.00000 -0.00000 0.00000 0.00000 -2.01206 D52 -0.98839 -0.00000 -0.00000 0.00000 0.00000 -0.98839 D53 2.15837 -0.00000 -0.00000 0.00000 0.00000 2.15837 D54 1.12777 0.00000 -0.00000 -0.00000 -0.00000 1.12777 D55 -0.97537 0.00000 -0.00000 -0.00000 -0.00000 -0.97537 D56 -3.06341 0.00000 -0.00000 -0.00000 -0.00000 -3.06341 D57 -1.07221 -0.00000 -0.00000 -0.00000 -0.00000 -1.07221 D58 3.10784 -0.00000 -0.00000 -0.00000 -0.00000 3.10784 D59 1.01981 -0.00000 -0.00000 -0.00000 -0.00000 1.01980 D60 -3.11775 -0.00000 -0.00000 -0.00000 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0.00212 0.00000 -0.00000 0.00000 0.00000 0.00212 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D82 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D83 3.13227 -0.00000 -0.00000 -0.00000 -0.00000 3.13227 D84 -0.00793 -0.00000 -0.00000 0.00000 -0.00000 -0.00793 D85 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D86 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D87 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D88 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D89 -3.10204 0.00000 0.00001 -0.00000 0.00001 -3.10204 D90 0.04004 0.00000 0.00001 -0.00000 0.00001 0.04005 D91 0.03998 0.00000 0.00001 -0.00000 0.00001 0.03999 D92 -3.10111 0.00000 0.00001 -0.00000 0.00001 -3.10111 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00168 -0.00000 -0.00000 0.00000 0.00000 0.00168 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D97 3.14085 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3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D120 -0.00114 -0.00000 -0.00000 -0.00000 -0.00000 -0.00114 D121 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D122 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D124 -0.00047 -0.00000 -0.00000 0.00000 -0.00000 -0.00047 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.435822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717876 2.564704 2 9 0 -3.568994 -1.136254 1.734972 3 9 0 -7.011160 -1.111539 -1.434107 4 8 0 -0.872856 0.284393 -1.260931 5 7 0 -2.126674 2.041243 0.724865 6 7 0 1.549209 -1.019194 0.232240 7 7 0 -1.818846 2.740860 -0.389628 8 7 0 -3.479263 3.763345 0.741566 9 7 0 8.655407 0.942034 -1.668804 10 6 0 -1.560502 -0.211989 -0.139698 11 6 0 -0.887458 -1.564352 0.258217 12 6 0 -1.435349 0.802074 1.022200 13 6 0 -3.037914 -0.458875 -0.475623 14 6 0 -0.806237 -2.517881 -0.937049 15 6 0 0.477593 -1.385493 0.868382 16 6 0 -3.968926 -0.904555 0.464190 17 6 0 -3.519236 -0.247327 -1.769996 18 6 0 2.651310 -0.970684 1.057262 19 6 0 -5.304495 -1.131192 0.174318 20 6 0 -4.851244 -0.460891 -2.112335 21 6 0 -3.117585 2.662607 1.383064 22 6 0 2.403741 -1.319057 2.362865 23 6 0 -5.722948 -0.899778 -1.127795 24 6 0 3.947360 -0.565844 0.493265 25 6 0 -2.660271 3.761318 -0.336047 26 6 0 5.116526 -0.541411 1.269724 27 6 0 4.027031 -0.191571 -0.856736 28 6 0 6.327427 -0.154866 0.719779 29 6 0 5.232996 0.196669 -1.418479 30 6 0 6.393161 0.217647 -0.631511 31 6 0 7.640008 0.616860 -1.203332 32 1 0 -1.528565 -2.012038 1.023577 33 1 0 -0.376925 1.026115 1.177604 34 1 0 -1.856333 0.404360 1.945416 35 1 0 -0.152231 -2.106324 -1.707175 36 1 0 -1.797648 -2.681893 -1.366947 37 1 0 -0.405871 -3.483742 -0.618097 38 1 0 -1.069506 1.239954 -1.319484 39 1 0 -2.815158 0.087539 -2.523265 40 1 0 -5.989611 -1.475647 0.939695 41 1 0 -5.211313 -0.293214 -3.121108 42 1 0 -3.531328 2.288414 2.309170 43 1 0 3.086901 -1.363079 3.198961 44 1 0 -2.673962 4.525979 -1.100709 45 1 0 5.087929 -0.828855 2.315446 46 1 0 3.125178 -0.209374 -1.458019 47 1 0 7.224514 -0.140409 1.329430 48 1 0 5.282709 0.484609 -2.463259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437246 0.000000 3 F 8.752678 4.678908 0.000000 4 O 4.613187 4.273504 6.297412 0.000000 5 N 5.079077 3.632780 6.201565 2.932911 0.000000 6 N 2.562356 5.335533 8.721534 3.129744 4.808437 7 N 5.934015 4.754887 6.549202 2.772777 1.351413 8 N 7.159804 5.000098 6.400965 4.786069 2.189843 9 N 9.352927 12.858498 15.802328 9.559637 11.099152 10 C 3.863231 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675543 2.969445 6.386316 2.407713 1.449785 13 C 5.018425 2.372260 4.139004 2.420048 2.919267 14 C 3.915008 4.084289 6.381688 2.821716 5.029028 15 C 1.750069 4.145838 7.839511 3.024270 4.306428 16 C 5.229858 1.352226 3.591875 3.738354 3.484189 17 C 6.259961 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259304 9.979484 4.401021 5.657854 19 C 6.536608 2.334015 2.345234 4.868597 4.523935 20 C 7.405398 4.111210 2.355541 4.136170 4.661938 21 C 5.962458 3.841739 6.110693 4.205403 1.342097 22 C 1.712112 6.008430 10.153838 5.141891 5.873612 23 C 7.497728 3.590386 1.340955 4.994334 5.001514 24 C 3.979285 7.639554 11.140094 5.199480 6.613957 25 C 7.076210 5.394545 6.624252 4.017371 2.090197 26 C 4.703063 8.718289 12.438510 6.554301 7.709145 27 C 4.976765 8.081397 11.091500 4.939516 6.734612 28 C 6.078092 9.996644 13.545197 7.480658 8.734686 29 C 6.294398 9.444361 12.313854 6.108514 7.884232 30 C 6.767270 10.328496 13.493951 7.293534 8.817757 31 C 8.191912 11.719589 14.754571 8.519549 10.056584 32 H 2.767318 2.331615 6.075357 3.304925 4.108046 33 H 3.275021 3.895614 7.443365 2.596642 2.072939 34 H 3.418424 2.313221 6.347549 3.355932 2.059663 35 H 4.383569 4.946078 6.936070 2.536526 5.197649 36 H 4.783602 3.892116 5.445294 3.108912 5.176094 37 H 3.819276 4.588353 7.065626 3.850994 5.940553 38 H 5.210560 4.606897 6.391080 0.977341 2.437013 39 H 6.470276 4.494276 4.497831 2.324817 3.852443 40 H 6.937958 2.570416 2.609804 5.841376 5.228475 41 H 8.361063 5.195136 2.599053 4.755638 5.454924 42 H 5.869757 3.472675 6.138489 4.881516 2.131706 43 H 2.446337 6.818773 11.113030 6.187445 6.700143 44 H 8.009456 6.395550 7.120679 4.610933 3.131479 45 H 4.434115 8.681806 12.669925 7.039940 7.925774 46 H 4.908622 7.474372 10.176435 4.033228 6.116552 47 H 6.776474 10.846935 14.533914 8.512217 9.621321 48 H 7.118123 9.930005 12.439697 6.275083 8.214999 6 7 8 9 10 6 N 0.000000 7 N 5.086110 0.000000 8 N 6.958277 2.254343 0.000000 9 N 7.613044 10.704300 12.689362 0.000000 10 C 3.234225 2.974647 4.501284 10.393975 0.000000 11 C 2.497041 4.452195 5.944362 10.052942 1.562117 12 C 3.584500 2.428831 3.609081 10.444350 1.547254 13 C 4.675117 3.425175 4.416274 11.837229 1.535104 14 C 3.026784 5.383252 7.029696 10.100950 2.553786 15 C 1.298927 4.887024 6.494869 8.873068 2.558743 16 C 5.524197 4.317511 4.701702 12.935739 2.577759 17 C 5.503985 3.704862 4.732339 12.233018 2.548678 18 C 1.377549 5.987598 7.752072 6.865792 4.443837 19 C 6.854863 5.240283 5.254497 14.232857 3.867948 20 C 6.839190 4.734381 5.279323 13.586557 3.844767 21 C 6.054669 2.198928 1.324370 12.283225 3.606469 22 C 2.315104 6.472200 7.941609 7.774974 4.817016 23 C 7.399204 5.388984 5.502122 14.505932 4.333053 24 C 2.454544 6.705439 8.599899 5.395735 5.555393 25 C 6.394996 1.323708 1.353515 11.737512 4.127375 26 C 3.745718 7.850231 9.627952 4.833139 6.832107 27 C 2.830271 6.556799 8.633678 4.833878 5.633390 28 C 4.880177 8.716523 10.560494 3.511127 7.934821 29 C 4.215861 7.567028 9.658697 3.511571 6.924874 30 C 5.073432 8.594310 10.579323 2.592001 7.980427 31 C 6.468027 9.728484 11.718413 1.163373 9.298800 32 H 3.329361 4.967036 6.102442 10.940235 2.143456 33 H 2.964286 2.734173 4.160176 9.470593 2.160796 34 H 4.069299 3.303493 3.919941 11.128718 2.194334 35 H 2.799657 5.292327 7.177638 9.320324 2.833499 36 H 4.064900 5.510159 6.986756 11.067535 2.768177 37 H 3.258743 6.387046 7.988410 10.138946 3.502342 38 H 3.790681 1.918035 4.052451 9.735745 1.934195 39 H 5.278765 3.547556 4.961019 11.534042 2.710216 40 H 7.585687 6.077936 5.812756 15.070700 4.730638 41 H 7.581335 5.308052 5.863098 13.997177 4.714216 42 H 6.408258 3.228129 2.153025 12.890056 4.016607 43 H 3.359195 7.333937 8.685248 7.747060 5.836951 44 H 7.096539 2.103214 2.150372 11.896302 4.961016 45 H 4.110781 8.231878 9.846937 5.633578 7.114062 46 H 2.448768 5.855656 8.014944 5.652752 4.867604 47 H 5.846810 9.645684 11.408582 3.494073 8.907298 48 H 4.844189 7.734514 9.889044 3.495066 7.260422 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910061 3.876050 2.487993 0.000000 16 C 3.158038 3.105314 1.395946 3.816923 4.490680 17 C 3.574138 3.638707 1.397078 3.634499 4.922510 18 C 3.676111 4.454737 5.914301 4.280856 2.220988 19 C 4.439018 4.407574 2.451902 4.836566 5.829145 20 C 4.748552 4.805074 2.442744 4.687706 6.175441 21 C 4.909779 2.534112 3.633829 6.128843 5.438503 22 C 3.914295 4.586414 6.197462 4.757160 2.438839 23 C 5.073919 5.089429 2.798059 5.179642 6.532026 24 C 4.942441 5.578936 7.052959 5.334128 3.584943 25 C 5.644359 3.478850 4.239354 6.574724 6.147073 26 C 6.173927 6.692779 8.339541 6.622341 4.732150 27 C 5.223011 5.861342 7.080265 5.364573 4.123104 28 C 7.365748 7.827380 9.446217 7.695328 5.979722 29 C 6.585777 7.126728 8.350249 6.638741 5.508795 30 C 7.548148 8.022586 9.456593 7.707645 6.309808 31 C 8.922527 9.346090 10.756616 9.013133 7.720207 32 H 1.094174 2.815656 2.634017 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149214 2.577144 34 H 2.767885 1.089831 2.828911 4.236839 3.132218 35 H 2.167270 4.189829 3.543724 1.090961 2.747685 36 H 2.172211 4.239966 2.697133 1.092981 3.442974 37 H 2.164234 4.703044 4.012203 1.093120 2.718967 38 H 3.222796 2.410200 2.733633 3.786409 3.751432 39 H 3.765822 3.871015 2.130969 3.652405 4.951293 40 H 5.148228 5.092752 3.427750 5.610329 6.468226 41 H 5.633059 5.711792 3.427783 5.396661 7.033688 42 H 5.102967 2.873783 3.942858 6.408162 5.625381 43 H 4.948132 5.465979 7.199549 5.796263 3.498655 44 H 6.490795 4.461880 5.037059 7.289112 6.982486 45 H 6.362263 6.847303 8.599783 6.940657 4.864055 46 H 4.569757 5.288944 6.245883 4.588751 3.715522 47 H 8.305372 8.716415 10.424829 8.676536 6.876317 48 H 7.048095 7.575059 8.606604 6.958414 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825853 0.000000 19 C 1.385328 2.783653 8.006259 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780709 4.309388 6.825474 4.542747 4.997962 22 C 6.662407 7.301424 1.373774 8.015106 8.567303 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923582 7.808575 1.470283 9.274597 9.176905 25 C 4.911551 4.343186 7.248865 5.584716 5.077658 26 C 9.128319 9.159845 2.511315 10.495019 10.526217 27 C 8.135633 7.601532 2.482541 9.435218 8.970665 28 C 10.326774 10.156982 3.780646 11.685561 11.535909 29 C 9.456876 8.770533 3.762593 10.739596 10.129448 30 C 10.480112 9.988391 4.273819 11.802706 11.361773 31 C 11.826356 11.206991 5.702428 13.134449 12.570569 32 H 2.737662 3.857593 4.307773 3.969228 4.824955 33 H 4.139918 4.492673 3.629310 5.471883 5.749297 34 H 2.893154 4.122406 4.795666 4.169476 5.116981 35 H 4.552608 3.846627 4.097760 5.571061 4.995230 36 H 3.350588 3.008891 5.347733 4.132571 3.848754 37 H 4.529781 4.636194 4.297516 5.491714 5.579580 38 H 4.023313 2.901058 4.937643 5.078278 4.221732 39 H 3.352659 1.084100 6.619840 3.867694 2.148321 40 H 2.153002 3.867034 8.656462 1.083437 3.411818 41 H 3.843387 2.165810 8.929646 3.401576 1.084153 42 H 3.713556 4.803096 7.100282 4.404023 5.371272 43 H 7.581155 8.341252 2.220493 8.922879 9.593641 44 H 5.797978 4.893555 7.951645 6.367809 5.534692 45 H 9.244431 9.545276 2.745952 10.615004 10.887047 46 H 7.382715 6.651842 2.670352 8.635604 8.007165 47 H 11.252807 11.182399 4.655924 12.621094 12.560748 48 H 9.802678 8.859491 4.629925 11.029801 10.184013 21 22 23 24 25 21 C 0.000000 22 C 6.877405 0.000000 23 C 5.077688 8.854580 0.000000 24 C 7.818445 2.538797 9.810922 0.000000 25 C 2.090848 7.664108 5.633176 7.941844 0.000000 26 C 8.836241 3.026366 11.107237 1.403722 9.031642 27 C 8.013025 3.777846 9.779424 1.403186 7.785658 28 C 9.878580 4.410259 12.213925 2.425888 9.860527 29 C 9.146676 4.959906 11.014509 2.426737 8.728233 30 C 10.024501 5.219504 12.177645 2.803734 9.726744 31 C 11.251681 6.624502 13.448959 4.232362 10.804423 32 H 4.950406 4.211526 4.843384 5.688450 6.038293 33 H 3.198677 3.825804 6.132201 4.658550 3.871195 34 H 2.647012 4.614397 5.108436 6.060766 4.137700 35 H 6.409805 4.870114 5.729252 4.901189 6.526828 36 H 6.153737 5.781046 4.317535 6.398684 6.581934 37 H 7.009682 4.633133 5.933631 5.357226 7.592942 38 H 3.677272 5.672008 5.125399 5.631688 3.139261 39 H 4.688479 7.286267 3.373036 7.433573 4.278383 40 H 5.056704 8.514593 2.162696 9.988515 6.335442 41 H 5.779977 9.440093 2.145456 9.849838 5.541084 42 H 1.081146 6.945630 5.174988 8.208232 3.150454 43 H 7.615726 1.080602 9.825931 2.949027 8.472646 44 H 3.136572 8.481972 6.223817 8.503488 1.081481 45 H 8.966052 2.728994 11.346189 2.165737 9.388009 46 H 7.435867 4.043640 8.881162 2.147222 7.106099 47 H 10.715353 5.069226 13.200431 3.408799 10.756685 48 H 9.492251 5.901961 11.172488 3.409934 8.851712 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810328 6.141199 8.078242 7.520687 8.394317 33 H 5.713460 5.001612 6.822951 6.236893 7.054118 34 H 7.069074 6.543788 8.293904 7.849682 8.644626 35 H 6.250655 4.675014 7.189177 5.864110 7.028517 36 H 7.703214 6.355227 8.761115 7.597284 8.719951 37 H 6.535905 5.526840 7.629458 6.781066 7.741272 38 H 6.938606 5.313953 7.798637 6.389036 7.563718 39 H 8.814417 7.047750 9.703760 8.124361 9.401532 40 H 11.150247 10.257151 12.389603 11.588983 12.596388 41 H 11.225207 9.512346 12.161993 10.593513 11.879516 42 H 9.158261 8.561664 10.280605 9.751110 10.556097 43 H 2.918299 4.324922 4.255247 5.325343 5.301185 44 H 9.591094 8.198665 10.307739 9.020193 10.049606 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373026 3.252748 0.000000 34 H 10.007011 2.606952 1.778978 0.000000 35 H 8.269739 3.059444 4.264342 4.748571 0.000000 36 H 9.998895 2.497141 4.716197 4.527709 1.776072 37 H 9.049509 2.474156 4.854296 4.877784 1.774177 38 H 8.732547 4.034367 2.600162 3.460764 3.491314 39 H 10.551441 4.317827 4.530158 4.581357 3.545450 40 H 13.954844 4.493961 6.149606 4.650795 6.440395 41 H 13.025458 5.804774 6.602337 6.116549 5.557057 42 H 11.829223 4.915048 3.581076 2.547074 6.845659 43 H 6.635595 5.143537 4.668214 5.397294 5.925754 44 H 11.030400 6.969232 4.766145 5.189907 7.121402 45 H 4.580939 6.844475 5.882195 7.062613 6.728498 46 H 4.596871 5.573620 4.553863 6.064280 3.794984 47 H 2.675999 8.956168 7.691925 9.118004 8.215970 48 H 2.676148 8.048896 6.751339 8.390994 6.068210 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989151 4.821375 0.000000 39 H 3.168936 4.710454 2.413389 0.000000 40 H 4.934388 6.134926 6.056881 4.951040 0.000000 41 H 4.520617 6.287830 4.769802 2.498790 4.300467 42 H 6.420548 7.187153 4.508544 5.358095 4.699656 43 H 6.815101 5.591654 6.668422 8.347602 9.354145 44 H 7.265827 8.338632 3.663346 4.662977 7.153761 45 H 8.025268 6.770224 7.443567 9.311911 11.181365 46 H 5.509615 4.888278 4.440171 6.042392 9.509567 47 H 9.753410 8.555321 8.815494 10.755940 13.287132 48 H 7.833269 7.177212 6.498416 8.107819 11.936830 41 42 43 44 45 41 H 0.000000 42 H 6.243002 0.000000 43 H 10.485621 7.610919 0.000000 44 H 5.809027 4.167619 9.292777 0.000000 45 H 11.658362 9.165642 2.251689 10.029521 0.000000 46 H 8.501175 8.046101 4.797912 7.495416 4.298277 47 H 13.209105 11.070105 4.702118 11.209843 2.451772 48 H 10.543353 10.184157 6.347933 9.027615 4.959753 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740246 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5491502719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1451 724. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003220 -0.000002269 2 9 0.000000368 -0.000002431 -0.000000691 3 9 -0.000000181 0.000001398 -0.000000079 4 8 -0.000000269 0.000001543 0.000000644 5 7 0.000000188 -0.000001093 0.000002859 6 7 -0.000000094 -0.000000277 -0.000001426 7 7 -0.000000327 0.000000320 0.000004085 8 7 -0.000000133 -0.000000981 0.000005360 9 7 -0.000000357 0.000002575 -0.000000174 10 6 0.000000020 0.000000065 0.000000132 11 6 0.000000220 -0.000000392 -0.000001625 12 6 0.000000112 -0.000001354 0.000001391 13 6 -0.000000045 0.000000404 0.000000064 14 6 -0.000000017 0.000001126 -0.000002919 15 6 0.000000227 -0.000001098 -0.000001770 16 6 0.000000129 -0.000000832 -0.000000372 17 6 -0.000000309 0.000002023 0.000000403 18 6 0.000000316 -0.000001194 -0.000001577 19 6 0.000000071 -0.000000549 -0.000000415 20 6 -0.000000341 0.000002379 0.000000379 21 6 0.000000125 -0.000002019 0.000004046 22 6 0.000000474 -0.000002904 -0.000001909 23 6 -0.000000141 0.000001079 -0.000000034 24 6 0.000000113 -0.000000420 -0.000001302 25 6 -0.000000260 0.000000190 0.000005399 26 6 0.000000314 -0.000001331 -0.000001445 27 6 -0.000000158 0.000001284 -0.000000829 28 6 0.000000134 -0.000000569 -0.000001191 29 6 -0.000000253 0.000002069 -0.000000552 30 6 -0.000000133 0.000001116 -0.000000645 31 6 -0.000000209 0.000001950 -0.000000449 32 1 0.000000293 -0.000001403 -0.000002195 33 1 0.000000108 -0.000001547 0.000001485 34 1 0.000000316 -0.000002595 0.000000946 35 1 -0.000000181 0.000002124 -0.000002533 36 1 -0.000000090 0.000001601 -0.000002981 37 1 0.000000087 0.000000736 -0.000004240 38 1 -0.000000287 0.000001570 0.000001869 39 1 -0.000000445 0.000003016 0.000000718 40 1 0.000000247 -0.000001557 -0.000000717 41 1 -0.000000522 0.000003639 0.000000651 42 1 0.000000227 -0.000003181 0.000003706 43 1 0.000000659 -0.000003902 -0.000002126 44 1 -0.000000454 0.000001223 0.000006327 45 1 0.000000422 -0.000002673 -0.000001801 46 1 -0.000000247 0.000001996 -0.000000696 47 1 0.000000218 -0.000001296 -0.000001317 48 1 -0.000000454 0.000003392 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000026 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 46 DE= 2.14D-11 DEPred=-1.44D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00213 0.00270 0.00327 0.00451 Eigenvalues --- 0.00548 0.00989 0.01238 0.01396 0.01493 Eigenvalues --- 0.01798 0.01854 0.01900 0.02049 0.02064 Eigenvalues --- 0.02125 0.02132 0.02158 0.02169 0.02174 Eigenvalues --- 0.02179 0.02188 0.02202 0.02207 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02456 Eigenvalues --- 0.02467 0.02507 0.02930 0.03825 0.04725 Eigenvalues --- 0.04841 0.04928 0.05461 0.05589 0.05676 Eigenvalues --- 0.05818 0.05933 0.05979 0.06349 0.06780 Eigenvalues --- 0.07184 0.08016 0.08825 0.09338 0.12361 Eigenvalues --- 0.13778 0.14979 0.15273 0.15921 0.16000 Eigenvalues --- 0.16004 0.16005 0.16007 0.16014 0.16027 Eigenvalues --- 0.16055 0.16094 0.16358 0.16640 0.17340 Eigenvalues --- 0.18051 0.18591 0.19857 0.20647 0.21913 Eigenvalues --- 0.22467 0.22761 0.23097 0.23641 0.23991 Eigenvalues --- 0.24159 0.24481 0.24800 0.24960 0.25032 Eigenvalues --- 0.25302 0.25836 0.25932 0.26206 0.26682 Eigenvalues --- 0.27784 0.28373 0.29183 0.29858 0.31768 Eigenvalues --- 0.31904 0.32929 0.33587 0.34443 0.34453 Eigenvalues --- 0.34496 0.34549 0.34756 0.34875 0.35156 Eigenvalues --- 0.35400 0.35404 0.35447 0.35481 0.35508 Eigenvalues --- 0.35536 0.35613 0.35890 0.36046 0.36258 Eigenvalues --- 0.37413 0.41210 0.41818 0.42032 0.42416 Eigenvalues --- 0.42744 0.43354 0.44206 0.45574 0.45918 Eigenvalues --- 0.46508 0.46870 0.47160 0.47544 0.47652 Eigenvalues --- 0.47749 0.48493 0.49487 0.51845 0.52143 Eigenvalues --- 0.52959 0.54913 0.55442 0.56664 0.61022 Eigenvalues --- 0.63181 0.65119 1.25789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.96841859D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55006 0.44994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 -0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 -0.00000 0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 -0.00000 0.00000 0.00000 2.06162 R27 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 0.00000 -0.00000 2.06570 R29 2.61789 0.00000 -0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 -0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 -0.00000 0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 -0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 0.00000 0.00000 0.00000 2.65265 R41 2.65164 0.00000 0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61891 0.00000 -0.00000 0.00000 0.00000 2.61891 R46 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 0.00000 -0.00000 0.00000 0.00000 2.64949 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69972 0.00000 -0.00000 0.00000 0.00000 2.69972 A1 1.56310 0.00000 -0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A4 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 -0.00000 0.00000 0.00000 0.00000 2.27472 A6 1.95698 0.00000 -0.00000 0.00000 0.00000 1.95698 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79174 -0.00000 0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90834 0.00000 0.00000 0.00000 0.00000 1.90834 A14 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A15 1.94243 0.00000 0.00000 -0.00000 -0.00000 1.94243 A16 1.97246 -0.00000 -0.00000 -0.00000 -0.00000 1.97246 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A19 1.89897 -0.00000 0.00000 -0.00000 0.00000 1.89897 A20 1.87162 0.00000 -0.00000 0.00000 0.00000 1.87162 A21 1.94723 0.00000 0.00000 -0.00000 -0.00000 1.94723 A22 1.89202 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A23 1.87701 0.00000 -0.00000 0.00000 0.00000 1.87701 A24 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A25 1.94520 -0.00000 -0.00000 -0.00000 -0.00000 1.94520 A26 1.90544 -0.00000 -0.00000 -0.00000 -0.00000 1.90544 A27 2.14826 0.00000 -0.00000 0.00000 0.00000 2.14826 A28 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A29 2.02898 -0.00000 0.00000 -0.00000 -0.00000 2.02898 A30 1.92616 0.00000 -0.00000 0.00000 0.00000 1.92616 A31 1.93090 0.00000 -0.00000 0.00000 0.00000 1.93090 A32 1.91974 0.00000 -0.00000 0.00000 0.00000 1.91974 A33 1.89940 -0.00000 0.00000 -0.00000 -0.00000 1.89940 A34 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.98163 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0.00000 1.92718 A55 2.14410 0.00000 0.00000 -0.00000 -0.00000 2.14410 A56 2.21189 -0.00000 -0.00000 -0.00000 -0.00000 2.21189 A57 1.92311 -0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10549 0.00000 0.00000 0.00000 0.00000 2.10549 A59 2.25459 0.00000 -0.00000 -0.00000 -0.00000 2.25459 A60 2.06904 0.00000 -0.00000 0.00000 0.00000 2.06904 A61 2.08499 -0.00000 0.00000 -0.00000 -0.00000 2.08499 A62 2.12915 -0.00000 0.00000 -0.00000 -0.00000 2.12915 A63 2.12564 -0.00000 -0.00000 -0.00000 -0.00000 2.12564 A64 2.08582 0.00000 0.00000 0.00000 0.00000 2.08582 A65 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A66 2.00205 0.00000 0.00000 0.00000 0.00000 2.00205 A67 2.12292 -0.00000 -0.00000 0.00000 0.00000 2.12292 A68 2.15821 -0.00000 0.00000 -0.00000 -0.00000 2.15821 A69 2.10998 0.00000 0.00000 0.00000 0.00000 2.10998 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07116 0.00000 -0.00000 0.00000 0.00000 2.07116 A72 2.11076 -0.00000 -0.00000 -0.00000 -0.00000 2.11076 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.613622D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717872 2.564705 2 9 0 -3.568996 -1.136258 1.734970 3 9 0 -7.011158 -1.111540 -1.434113 4 8 0 -0.872855 0.284395 -1.260928 5 7 0 -2.126676 2.041243 0.724868 6 7 0 1.549209 -1.019194 0.232240 7 7 0 -1.818845 2.740861 -0.389623 8 7 0 -3.479266 3.763345 0.741567 9 7 0 8.655408 0.942029 -1.668809 10 6 0 -1.560502 -0.211989 -0.139696 11 6 0 -0.887457 -1.564352 0.258219 12 6 0 -1.435352 0.802074 1.022204 13 6 0 -3.037914 -0.458875 -0.475623 14 6 0 -0.806236 -2.517880 -0.937048 15 6 0 0.477594 -1.385491 0.868383 16 6 0 -3.968927 -0.904557 0.464188 17 6 0 -3.519234 -0.247325 -1.769996 18 6 0 2.651311 -0.970682 1.057262 19 6 0 -5.304495 -1.131195 0.174314 20 6 0 -4.851242 -0.460889 -2.112338 21 6 0 -3.117589 2.662606 1.383065 22 6 0 2.403742 -1.319053 2.362866 23 6 0 -5.722947 -0.899779 -1.127799 24 6 0 3.947360 -0.565844 0.493264 25 6 0 -2.660272 3.761319 -0.336044 26 6 0 5.116526 -0.541407 1.269724 27 6 0 4.027032 -0.191576 -0.856738 28 6 0 6.327427 -0.154864 0.719778 29 6 0 5.232997 0.196663 -1.418482 30 6 0 6.393162 0.217644 -0.631514 31 6 0 7.640009 0.616856 -1.203335 32 1 0 -1.528565 -2.012037 1.023579 33 1 0 -0.376928 1.026115 1.177609 34 1 0 -1.856337 0.404359 1.945418 35 1 0 -0.152231 -2.106322 -1.707174 36 1 0 -1.797648 -2.681893 -1.366945 37 1 0 -0.405870 -3.483741 -0.618096 38 1 0 -1.069505 1.239956 -1.319480 39 1 0 -2.815156 0.087543 -2.523263 40 1 0 -5.989612 -1.475651 0.939690 41 1 0 -5.211310 -0.293211 -3.121110 42 1 0 -3.531335 2.288412 2.309170 43 1 0 3.086902 -1.363075 3.198961 44 1 0 -2.673960 4.525981 -1.100704 45 1 0 5.087928 -0.828847 2.315447 46 1 0 3.125179 -0.209382 -1.458022 47 1 0 7.224514 -0.140403 1.329429 48 1 0 5.282711 0.484599 -2.463264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437248 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613185 4.273504 6.297411 0.000000 5 N 5.079075 3.632782 6.201565 2.932910 0.000000 6 N 2.562356 5.335534 8.721533 3.129743 4.808439 7 N 5.934012 4.754890 6.549204 2.772777 1.351413 8 N 7.159804 5.000100 6.400965 4.786068 2.189844 9 N 9.352927 12.858501 15.802326 9.559636 11.099157 10 C 3.863230 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091069 6.369359 2.392882 3.841059 12 C 3.675542 2.969445 6.386316 2.407713 1.449785 13 C 5.018425 2.372260 4.139004 2.420048 2.919267 14 C 3.915009 4.084287 6.381686 2.821716 5.029028 15 C 1.750068 4.145839 7.839512 3.024268 4.306428 16 C 5.229860 1.352226 3.591875 3.738354 3.484190 17 C 6.259961 3.616278 3.612924 2.746852 3.660752 18 C 2.538076 6.259307 9.979484 4.401019 5.657856 19 C 6.536610 2.334015 2.345234 4.868597 4.523936 20 C 7.405399 4.111210 2.355541 4.136170 4.661937 21 C 5.962458 3.841741 6.110692 4.205402 1.342097 22 C 1.712112 6.008433 10.153840 5.141888 5.873611 23 C 7.497730 3.590386 1.340955 4.994334 5.001514 24 C 3.979285 7.639556 11.140094 5.199478 6.613959 25 C 7.076207 5.394547 6.624253 4.017371 2.090197 26 C 4.703063 8.718291 12.438509 6.554299 7.709145 27 C 4.976765 8.081400 11.091499 4.939516 6.734618 28 C 6.078092 9.996647 13.545196 7.480656 8.734688 29 C 6.294398 9.444364 12.313853 6.108514 7.884238 30 C 6.767270 10.328499 13.493950 7.293533 8.817762 31 C 8.191912 11.719592 14.754569 8.519549 10.056589 32 H 2.767319 2.331615 6.075358 3.304925 4.108046 33 H 3.275018 3.895614 7.443365 2.596643 2.072939 34 H 3.418425 2.313221 6.347548 3.355932 2.059663 35 H 4.383570 4.946076 6.936067 2.536526 5.197649 36 H 4.783602 3.892112 5.445293 3.108914 5.176094 37 H 3.819277 4.588351 7.065625 3.850994 5.940553 38 H 5.210557 4.606898 6.391081 0.977341 2.437012 39 H 6.470276 4.494276 4.497831 2.324817 3.852442 40 H 6.937961 2.570416 2.609804 5.841376 5.228476 41 H 8.361064 5.195136 2.599053 4.755638 5.454923 42 H 5.869759 3.472677 6.138486 4.881515 2.131706 43 H 2.446337 6.818776 11.113032 6.187443 6.700143 44 H 8.009453 6.395552 7.120681 4.610932 3.131479 45 H 4.434115 8.681808 12.669925 7.039936 7.925772 46 H 4.908622 7.474375 10.176433 4.033230 6.116560 47 H 6.776474 10.846938 14.533914 8.512215 9.621322 48 H 7.118123 9.930008 12.439695 6.275085 8.215007 6 7 8 9 10 6 N 0.000000 7 N 5.086110 0.000000 8 N 6.958279 2.254343 0.000000 9 N 7.613044 10.704303 12.689368 0.000000 10 C 3.234226 2.974647 4.501284 10.393977 0.000000 11 C 2.497041 4.452195 5.944363 10.052942 1.562117 12 C 3.584503 2.428830 3.609081 10.444355 1.547254 13 C 4.675117 3.425176 4.416274 11.837229 1.535104 14 C 3.026783 5.383252 7.029696 10.100948 2.553786 15 C 1.298927 4.887023 6.494870 8.873068 2.558743 16 C 5.524198 4.317513 4.701703 12.935741 2.577759 17 C 5.503984 3.704862 4.732338 12.233017 2.548678 18 C 1.377549 5.987597 7.752074 6.865792 4.443837 19 C 6.854863 5.240285 5.254498 14.232857 3.867948 20 C 6.839189 4.734382 5.279322 13.586555 3.844767 21 C 6.054671 2.198928 1.324370 12.283231 3.606468 22 C 2.315104 6.472198 7.941610 7.774974 4.817015 23 C 7.399203 5.388986 5.502122 14.505931 4.333053 24 C 2.454545 6.705439 8.599902 5.395735 5.555393 25 C 6.394996 1.323708 1.353515 11.737515 4.127375 26 C 3.745718 7.850229 9.627953 4.833139 6.832107 27 C 2.830271 6.556803 8.633683 4.833878 5.633391 28 C 4.880177 8.716522 10.560496 3.511127 7.934821 29 C 4.215861 7.567032 9.658704 3.511571 6.924876 30 C 5.073433 8.594312 10.579328 2.592001 7.980428 31 C 6.468028 9.728487 11.718418 1.163373 9.298801 32 H 3.329361 4.967036 6.102442 10.940235 2.143456 33 H 2.964290 2.734172 4.160176 9.470599 2.160796 34 H 4.069303 3.303493 3.919941 11.128724 2.194334 35 H 2.799656 5.292327 7.177638 9.320323 2.833499 36 H 4.064899 5.510160 6.986755 11.067533 2.768177 37 H 3.258741 6.387047 7.988410 10.138944 3.502342 38 H 3.790680 1.918035 4.052450 9.735745 1.934195 39 H 5.278763 3.547555 4.961016 11.534039 2.710216 40 H 7.585688 6.077939 5.812758 15.070701 4.730638 41 H 7.581334 5.308053 5.863096 13.997173 4.714216 42 H 6.408261 3.228129 2.153025 12.890064 4.016606 43 H 3.359195 7.333934 8.685248 7.747060 5.836951 44 H 7.096538 2.103214 2.150371 11.896303 4.961016 45 H 4.110781 8.231873 9.846936 5.633578 7.114061 46 H 2.448768 5.855663 8.014951 5.652752 4.867607 47 H 5.846810 9.645682 11.408582 3.494073 8.907298 48 H 4.844189 7.734520 9.889052 3.495066 7.260424 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071286 0.000000 15 C 1.505874 2.910062 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816921 4.490681 17 C 3.574138 3.638706 1.397078 3.634499 4.922510 18 C 3.676111 4.454739 5.914301 4.280855 2.220988 19 C 4.439018 4.407575 2.451902 4.836564 5.829146 20 C 4.748553 4.805073 2.442744 4.687706 6.175441 21 C 4.909779 2.534112 3.633828 6.128842 5.438504 22 C 3.914295 4.586414 6.197462 4.757160 2.438840 23 C 5.073920 5.089429 2.798059 5.179641 6.532026 24 C 4.942441 5.578939 7.052959 5.334127 3.584943 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173927 6.692780 8.339540 6.622341 4.732150 27 C 5.223011 5.861348 7.080265 5.364571 4.123104 28 C 7.365748 7.827383 9.446217 7.695328 5.979722 29 C 6.585777 7.126734 8.350250 6.638739 5.508795 30 C 7.548148 8.022590 9.456593 7.707644 6.309808 31 C 8.922527 9.346095 10.756616 9.013131 7.720208 32 H 1.094174 2.815655 2.634018 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149214 2.577144 34 H 2.767886 1.089831 2.828911 4.236839 3.132220 35 H 2.167270 4.189829 3.543722 1.090961 2.747685 36 H 2.172211 4.239966 2.697132 1.092981 3.442974 37 H 2.164234 4.703044 4.012202 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786409 3.751431 39 H 3.765823 3.871014 2.130968 3.652406 4.951292 40 H 5.148228 5.092752 3.427750 5.610327 6.468227 41 H 5.633060 5.711791 3.427783 5.396661 7.033687 42 H 5.102967 2.873783 3.942856 6.408161 5.625383 43 H 4.948132 5.465979 7.199550 5.796264 3.498655 44 H 6.490795 4.461880 5.037060 7.289112 6.982485 45 H 6.362263 6.847303 8.599782 6.940658 4.864055 46 H 4.569757 5.288951 6.245884 4.588748 3.715522 47 H 8.305372 8.716417 10.424829 8.676535 6.876318 48 H 7.048094 7.575066 8.606605 6.958411 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647079 6.825852 0.000000 19 C 1.385328 2.783653 8.006260 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780709 4.309386 6.825477 4.542748 4.997961 22 C 6.662409 7.301424 1.373774 8.015108 8.567303 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923583 7.808574 1.470283 9.274598 9.176904 25 C 4.911553 4.343186 7.248865 5.584718 5.077658 26 C 9.128320 9.159843 2.511315 10.495020 10.526215 27 C 8.135635 7.601531 2.482541 9.435218 8.970663 28 C 10.326775 10.156981 3.780646 11.685562 11.535907 29 C 9.456877 8.770532 3.762593 10.739596 10.129446 30 C 10.480113 9.988389 4.273819 11.802707 11.361771 31 C 11.826357 11.206989 5.702428 13.134450 12.570567 32 H 2.737663 3.857595 4.307773 3.969229 4.824957 33 H 4.139918 4.492673 3.629313 5.471883 5.749297 34 H 2.893154 4.122405 4.795670 4.169476 5.116981 35 H 4.552606 3.846625 4.097759 5.571058 4.995228 36 H 3.350585 3.008892 5.347733 4.132568 3.848753 37 H 4.529780 4.636194 4.297515 5.491713 5.579581 38 H 4.023314 2.901058 4.937640 5.078278 4.221733 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656463 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713555 4.803093 7.100287 4.404022 5.371270 43 H 7.581157 8.341251 2.220493 8.922881 9.593642 44 H 5.797980 4.893556 7.951643 6.367811 5.534693 45 H 9.244432 9.545274 2.745952 10.615004 10.887046 46 H 7.382717 6.651841 2.670352 8.635604 8.007164 47 H 11.252808 11.182397 4.655924 12.621094 12.560746 48 H 9.802680 8.859490 4.629925 11.029801 10.184011 21 22 23 24 25 21 C 0.000000 22 C 6.877406 0.000000 23 C 5.077688 8.854581 0.000000 24 C 7.818449 2.538797 9.810922 0.000000 25 C 2.090848 7.664107 5.633178 7.941844 0.000000 26 C 8.836243 3.026366 11.107237 1.403722 9.031640 27 C 8.013032 3.777847 9.779423 1.403186 7.785662 28 C 9.878584 4.410259 12.213924 2.425888 9.860526 29 C 9.146683 4.959906 11.014507 2.426737 8.728237 30 C 10.024507 5.219504 12.177644 2.803734 9.726746 31 C 11.251688 6.624502 13.448958 4.232362 10.804426 32 H 4.950406 4.211526 4.843386 5.688450 6.038293 33 H 3.198677 3.825804 6.132201 4.658554 3.871194 34 H 2.647012 4.614400 5.108435 6.060771 4.137700 35 H 6.409805 4.870114 5.729249 4.901189 6.526828 36 H 6.153736 5.781046 4.317533 6.398684 6.581934 37 H 7.009682 4.633133 5.933630 5.357224 7.592942 38 H 3.677272 5.672005 5.125400 5.631686 3.139260 39 H 4.688477 7.286265 3.373036 7.433571 4.278382 40 H 5.056705 8.514596 2.162696 9.988516 6.335445 41 H 5.779975 9.440093 2.145456 9.849836 5.541083 42 H 1.081146 6.945633 5.174986 8.208238 3.150454 43 H 7.615727 1.080602 9.825932 2.949027 8.472643 44 H 3.136572 8.481969 6.223819 8.503487 1.081481 45 H 8.966052 2.728994 11.346188 2.165737 9.388004 46 H 7.435875 4.043640 8.881161 2.147223 7.106106 47 H 10.715355 5.069226 13.200431 3.408799 10.756683 48 H 9.492260 5.901961 11.172487 3.409934 8.851719 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810328 6.141199 8.078242 7.520687 8.394317 33 H 5.713462 5.001620 6.822954 6.236901 7.054124 34 H 7.069077 6.543795 8.293909 7.849689 8.644632 35 H 6.250655 4.675012 7.189176 5.864108 7.028516 36 H 7.703214 6.355225 8.761114 7.597282 8.719950 37 H 6.535904 5.526836 7.629457 6.781062 7.741269 38 H 6.938603 5.313954 7.798634 6.389037 7.563717 39 H 8.814415 7.047748 9.703757 8.124359 9.401529 40 H 11.150248 10.257152 12.389604 11.588984 12.596389 41 H 11.225205 9.512343 12.161990 10.593510 11.879513 42 H 9.158265 8.561672 10.280610 9.751118 10.556104 43 H 2.918299 4.324922 4.255247 5.325343 5.301185 44 H 9.591091 8.198668 10.307737 9.020196 10.049607 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373032 3.252747 0.000000 34 H 10.007017 2.606951 1.778978 0.000000 35 H 8.269738 3.059444 4.264343 4.748571 0.000000 36 H 9.998894 2.497141 4.716198 4.527708 1.776072 37 H 9.049506 2.474157 4.854296 4.877785 1.774177 38 H 8.732547 4.034367 2.600162 3.460764 3.491314 39 H 10.551438 4.317829 4.530158 4.581356 3.545450 40 H 13.954845 4.493962 6.149606 4.650794 6.440392 41 H 13.025455 5.804776 6.602337 6.116548 5.557055 42 H 11.829231 4.915048 3.581076 2.547074 6.845659 43 H 6.635595 5.143537 4.668213 5.397297 5.925754 44 H 11.030401 6.969232 4.766144 5.189907 7.121402 45 H 4.580939 6.844475 5.882194 7.062616 6.728499 46 H 4.596871 5.573620 4.553873 6.064288 3.794981 47 H 2.675999 8.956168 7.691927 9.118008 8.215970 48 H 2.676148 8.048896 6.751348 8.391002 6.068207 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989153 4.821375 0.000000 39 H 3.168938 4.710455 2.413389 0.000000 40 H 4.934384 6.134925 6.056882 4.951040 0.000000 41 H 4.520618 6.287831 4.769803 2.498790 4.300467 42 H 6.420546 7.187152 4.508543 5.358092 4.699656 43 H 6.815101 5.591655 6.668418 8.347601 9.354148 44 H 7.265828 8.338632 3.663345 4.662976 7.153764 45 H 8.025269 6.770225 7.443562 9.311908 11.181367 46 H 5.509613 4.888272 4.440174 6.042390 9.509568 47 H 9.753410 8.555321 8.815490 10.755937 13.287133 48 H 7.833266 7.177207 6.498419 8.107817 11.936831 41 42 43 44 45 41 H 0.000000 42 H 6.242998 0.000000 43 H 10.485620 7.610923 0.000000 44 H 5.809027 4.167619 9.292774 0.000000 45 H 11.658360 9.165644 2.251689 10.029515 0.000000 46 H 8.501173 8.046110 4.797913 7.495422 4.298277 47 H 13.209102 11.070109 4.702117 11.209839 2.451772 48 H 10.543349 10.184167 6.347934 9.027621 4.959753 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740245 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5490723827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1635 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2427 761. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000545 -0.000003253 -0.000002111 2 9 0.000000368 -0.000002425 -0.000000703 3 9 -0.000000179 0.000001397 -0.000000078 4 8 -0.000000224 0.000001508 0.000000620 5 7 -0.000000042 -0.000001043 0.000003125 6 7 0.000000248 -0.000000190 -0.000001455 7 7 -0.000000179 0.000000379 0.000003821 8 7 -0.000000026 -0.000001249 0.000005514 9 7 -0.000000349 0.000002581 -0.000000182 10 6 -0.000000018 0.000000066 0.000000085 11 6 0.000000082 -0.000000402 -0.000001770 12 6 0.000000121 -0.000001427 0.000001385 13 6 -0.000000049 0.000000413 0.000000081 14 6 -0.000000029 0.000001114 -0.000002942 15 6 0.000000254 -0.000001104 -0.000001694 16 6 0.000000115 -0.000000841 -0.000000335 17 6 -0.000000301 0.000002018 0.000000395 18 6 0.000000186 -0.000001230 -0.000001575 19 6 0.000000095 -0.000000543 -0.000000405 20 6 -0.000000339 0.000002379 0.000000373 21 6 0.000000025 -0.000001909 0.000004066 22 6 0.000000493 -0.000002867 -0.000002037 23 6 -0.000000153 0.000001082 -0.000000028 24 6 0.000000100 -0.000000433 -0.000001270 25 6 -0.000000316 0.000000285 0.000005363 26 6 0.000000178 -0.000001361 -0.000001466 27 6 -0.000000150 0.000001276 -0.000000771 28 6 0.000000127 -0.000000603 -0.000001100 29 6 -0.000000328 0.000002072 -0.000000575 30 6 -0.000000156 0.000001133 -0.000000710 31 6 -0.000000149 0.000001964 -0.000000463 32 1 0.000000274 -0.000001414 -0.000002154 33 1 0.000000173 -0.000001537 0.000001487 34 1 0.000000306 -0.000002604 0.000000958 35 1 -0.000000174 0.000002138 -0.000002524 36 1 -0.000000089 0.000001608 -0.000002969 37 1 0.000000092 0.000000733 -0.000004221 38 1 -0.000000311 0.000001596 0.000001889 39 1 -0.000000441 0.000003012 0.000000710 40 1 0.000000246 -0.000001553 -0.000000719 41 1 -0.000000522 0.000003638 0.000000644 42 1 0.000000293 -0.000003143 0.000003593 43 1 0.000000601 -0.000003909 -0.000002163 44 1 -0.000000441 0.000001207 0.000006318 45 1 0.000000454 -0.000002674 -0.000001828 46 1 -0.000000227 0.000002009 -0.000000684 47 1 0.000000259 -0.000001303 -0.000001307 48 1 -0.000000444 0.000003409 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000001711 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 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 47 Trust test= 0.00D+00 RLast= 9.45D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00198 0.00272 0.00341 0.00492 Eigenvalues --- 0.00539 0.00982 0.01210 0.01394 0.01490 Eigenvalues --- 0.01796 0.01851 0.01898 0.02050 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02168 0.02174 Eigenvalues --- 0.02180 0.02188 0.02203 0.02208 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02454 Eigenvalues --- 0.02466 0.02507 0.02923 0.03822 0.04737 Eigenvalues --- 0.04831 0.04907 0.05458 0.05593 0.05677 Eigenvalues --- 0.05821 0.05931 0.05978 0.06364 0.06779 Eigenvalues --- 0.07148 0.08009 0.08870 0.09344 0.12367 Eigenvalues --- 0.14474 0.14908 0.15104 0.15884 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16014 0.16027 Eigenvalues --- 0.16058 0.16094 0.16359 0.16641 0.17324 Eigenvalues --- 0.18059 0.18457 0.19534 0.21012 0.21968 Eigenvalues --- 0.22495 0.22781 0.23113 0.23650 0.24023 Eigenvalues --- 0.24151 0.24483 0.24811 0.24959 0.25020 Eigenvalues --- 0.25322 0.25841 0.25935 0.26226 0.26665 Eigenvalues --- 0.27745 0.28352 0.29230 0.30001 0.31764 Eigenvalues --- 0.31884 0.32848 0.33552 0.34447 0.34459 Eigenvalues --- 0.34499 0.34553 0.34769 0.34867 0.35157 Eigenvalues --- 0.35396 0.35402 0.35450 0.35482 0.35508 Eigenvalues --- 0.35542 0.35617 0.35891 0.36085 0.36213 Eigenvalues --- 0.37280 0.41244 0.41852 0.42250 0.42300 Eigenvalues --- 0.42682 0.43329 0.44150 0.45715 0.45977 Eigenvalues --- 0.46518 0.46937 0.47141 0.47541 0.47592 Eigenvalues --- 0.47723 0.48508 0.49509 0.51522 0.52302 Eigenvalues --- 0.52970 0.55178 0.55401 0.56710 0.60973 Eigenvalues --- 0.63347 0.65038 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.67234000D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51667 0.48333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 -0.00000 0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 -0.00000 2.55534 R4 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 0.00000 2.65667 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 -0.00000 0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 0.00000 -0.00000 0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 -0.00000 0.00000 2.50145 R13 2.50270 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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=-6.557621D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717877 2.564704 2 9 0 -3.568995 -1.136255 1.734971 3 9 0 -7.011160 -1.111539 -1.434109 4 8 0 -0.872856 0.284393 -1.260930 5 7 0 -2.126673 2.041242 0.724866 6 7 0 1.549208 -1.019195 0.232240 7 7 0 -1.818845 2.740859 -0.389627 8 7 0 -3.479262 3.763346 0.741566 9 7 0 8.655406 0.942035 -1.668805 10 6 0 -1.560502 -0.211990 -0.139697 11 6 0 -0.887458 -1.564353 0.258218 12 6 0 -1.435349 0.802074 1.022201 13 6 0 -3.037914 -0.458875 -0.475623 14 6 0 -0.806237 -2.517882 -0.937049 15 6 0 0.477593 -1.385493 0.868382 16 6 0 -3.968927 -0.904556 0.464190 17 6 0 -3.519235 -0.247326 -1.769996 18 6 0 2.651310 -0.970684 1.057262 19 6 0 -5.304495 -1.131192 0.174317 20 6 0 -4.851243 -0.460890 -2.112336 21 6 0 -3.117584 2.662607 1.383064 22 6 0 2.403741 -1.319057 2.362865 23 6 0 -5.722948 -0.899777 -1.127796 24 6 0 3.947359 -0.565844 0.493265 25 6 0 -2.660270 3.761319 -0.336047 26 6 0 5.116525 -0.541409 1.269724 27 6 0 4.027031 -0.191573 -0.856736 28 6 0 6.327426 -0.154864 0.719779 29 6 0 5.232995 0.196668 -1.418480 30 6 0 6.393160 0.217647 -0.631512 31 6 0 7.640008 0.616861 -1.203332 32 1 0 -1.528566 -2.012038 1.023578 33 1 0 -0.376925 1.026114 1.177605 34 1 0 -1.856334 0.404360 1.945417 35 1 0 -0.152232 -2.106325 -1.707175 36 1 0 -1.797649 -2.681894 -1.366946 37 1 0 -0.405871 -3.483742 -0.618096 38 1 0 -1.069506 1.239954 -1.319483 39 1 0 -2.815157 0.087540 -2.523264 40 1 0 -5.989612 -1.475647 0.939694 41 1 0 -5.211313 -0.293213 -3.121108 42 1 0 -3.531329 2.288414 2.309170 43 1 0 3.086902 -1.363080 3.198960 44 1 0 -2.673959 4.525980 -1.100708 45 1 0 5.087928 -0.828851 2.315447 46 1 0 3.125178 -0.209377 -1.458020 47 1 0 7.224513 -0.140405 1.329430 48 1 0 5.282709 0.484606 -2.463261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437247 0.000000 3 F 8.752679 4.678908 0.000000 4 O 4.613187 4.273504 6.297412 0.000000 5 N 5.079077 3.632781 6.201565 2.932911 0.000000 6 N 2.562356 5.335533 8.721534 3.129743 4.808436 7 N 5.934015 4.754888 6.549202 2.772777 1.351413 8 N 7.159805 5.000099 6.400966 4.786069 2.189844 9 N 9.352927 12.858498 15.802327 9.559636 11.099151 10 C 3.863231 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091069 6.369359 2.392882 3.841059 12 C 3.675543 2.969445 6.386316 2.407713 1.449785 13 C 5.018425 2.372260 4.139004 2.420048 2.919267 14 C 3.915008 4.084289 6.381687 2.821716 5.029028 15 C 1.750068 4.145838 7.839512 3.024269 4.306428 16 C 5.229859 1.352226 3.591875 3.738354 3.484189 17 C 6.259961 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259305 9.979484 4.401020 5.657854 19 C 6.536609 2.334015 2.345234 4.868597 4.523936 20 C 7.405398 4.111210 2.355541 4.136170 4.661938 21 C 5.962459 3.841740 6.110693 4.205403 1.342097 22 C 1.712112 6.008431 10.153839 5.141890 5.873612 23 C 7.497729 3.590386 1.340955 4.994334 5.001514 24 C 3.979285 7.639554 11.140094 5.199479 6.613956 25 C 7.076210 5.394546 6.624253 4.017371 2.090197 26 C 4.703063 8.718289 12.438509 6.554300 7.709143 27 C 4.976765 8.081397 11.091499 4.939515 6.734613 28 C 6.078092 9.996644 13.545196 7.480656 8.734684 29 C 6.294398 9.444362 12.313853 6.108513 7.884232 30 C 6.767270 10.328496 13.493950 7.293532 8.817756 31 C 8.191912 11.719590 14.754570 8.519548 10.056583 32 H 2.767318 2.331615 6.075357 3.304925 4.108046 33 H 3.275020 3.895614 7.443365 2.596642 2.072939 34 H 3.418425 2.313221 6.347548 3.355932 2.059663 35 H 4.383569 4.946077 6.936070 2.536526 5.197649 36 H 4.783601 3.892115 5.445294 3.108913 5.176094 37 H 3.819276 4.588352 7.065626 3.850994 5.940553 38 H 5.210560 4.606898 6.391081 0.977341 2.437012 39 H 6.470276 4.494276 4.497831 2.324817 3.852443 40 H 6.937959 2.570416 2.609804 5.841376 5.228475 41 H 8.361063 5.195136 2.599053 4.755638 5.454924 42 H 5.869758 3.472677 6.138489 4.881516 2.131706 43 H 2.446337 6.818774 11.113031 6.187445 6.700143 44 H 8.009455 6.395551 7.120680 4.610933 3.131479 45 H 4.434115 8.681806 12.669925 7.039938 7.925772 46 H 4.908622 7.474373 10.176434 4.033228 6.116553 47 H 6.776474 10.846935 14.533914 8.512215 9.621319 48 H 7.118123 9.930005 12.439696 6.275083 8.214999 6 7 8 9 10 6 N 0.000000 7 N 5.086109 0.000000 8 N 6.958277 2.254343 0.000000 9 N 7.613044 10.704298 12.689360 0.000000 10 C 3.234225 2.974647 4.501284 10.393975 0.000000 11 C 2.497041 4.452195 5.944363 10.052942 1.562117 12 C 3.584500 2.428831 3.609081 10.444350 1.547254 13 C 4.675117 3.425175 4.416275 11.837228 1.535104 14 C 3.026784 5.383252 7.029696 10.100950 2.553786 15 C 1.298927 4.887024 6.494869 8.873068 2.558743 16 C 5.524197 4.317512 4.701703 12.935739 2.577759 17 C 5.503985 3.704862 4.732339 12.233017 2.548678 18 C 1.377549 5.987597 7.752072 6.865792 4.443837 19 C 6.854863 5.240284 5.254498 14.232857 3.867948 20 C 6.839190 4.734381 5.279324 13.586556 3.844767 21 C 6.054669 2.198928 1.324370 12.283223 3.606469 22 C 2.315104 6.472200 7.941609 7.774974 4.817015 23 C 7.399204 5.388984 5.502123 14.505931 4.333053 24 C 2.454544 6.705438 8.599898 5.395735 5.555392 25 C 6.394995 1.323708 1.353515 11.737509 4.127375 26 C 3.745718 7.850228 9.627950 4.833139 6.832106 27 C 2.830271 6.556799 8.633677 4.833878 5.633390 28 C 4.880177 8.716520 10.560491 3.511127 7.934820 29 C 4.215861 7.567027 9.658696 3.511571 6.924874 30 C 5.073432 8.594308 10.579322 2.592001 7.980426 31 C 6.468028 9.728482 11.718411 1.163373 9.298800 32 H 3.329361 4.967036 6.102443 10.940236 2.143456 33 H 2.964286 2.734173 4.160176 9.470593 2.160796 34 H 4.069300 3.303493 3.919941 11.128718 2.194334 35 H 2.799657 5.292327 7.177638 9.320325 2.833499 36 H 4.064900 5.510159 6.986756 11.067535 2.768177 37 H 3.258743 6.387046 7.988410 10.138947 3.502342 38 H 3.790680 1.918035 4.052451 9.735743 1.934195 39 H 5.278764 3.547556 4.961018 11.534041 2.710216 40 H 7.585687 6.077937 5.812758 15.070700 4.730638 41 H 7.581334 5.308052 5.863098 13.997175 4.714216 42 H 6.408258 3.228129 2.153025 12.890055 4.016607 43 H 3.359195 7.333936 8.685248 7.747060 5.836951 44 H 7.096538 2.103214 2.150371 11.896298 4.961016 45 H 4.110781 8.231875 9.846934 5.633578 7.114061 46 H 2.448768 5.855657 8.014945 5.652752 4.867605 47 H 5.846810 9.645681 11.408578 3.494073 8.907297 48 H 4.844189 7.734513 9.889044 3.495066 7.260422 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910062 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395946 3.816922 4.490681 17 C 3.574138 3.638707 1.397078 3.634499 4.922510 18 C 3.676111 4.454737 5.914300 4.280856 2.220988 19 C 4.439018 4.407574 2.451902 4.836565 5.829146 20 C 4.748552 4.805073 2.442744 4.687706 6.175441 21 C 4.909780 2.534112 3.633829 6.128843 5.438503 22 C 3.914294 4.586414 6.197462 4.757160 2.438839 23 C 5.073920 5.089429 2.798059 5.179642 6.532026 24 C 4.942441 5.578936 7.052959 5.334128 3.584943 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173927 6.692778 8.339540 6.622342 4.732150 27 C 5.223011 5.861343 7.080264 5.364573 4.123104 28 C 7.365748 7.827380 9.446216 7.695329 5.979722 29 C 6.585777 7.126728 8.350249 6.638741 5.508795 30 C 7.548148 8.022586 9.456593 7.707645 6.309808 31 C 8.922527 9.346090 10.756615 9.013133 7.720207 32 H 1.094174 2.815655 2.634018 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149214 2.577144 34 H 2.767886 1.089831 2.828911 4.236839 3.132219 35 H 2.167270 4.189829 3.543723 1.090961 2.747685 36 H 2.172211 4.239966 2.697133 1.092981 3.442974 37 H 2.164234 4.703044 4.012203 1.093120 2.718967 38 H 3.222796 2.410200 2.733633 3.786409 3.751432 39 H 3.765822 3.871015 2.130969 3.652405 4.951293 40 H 5.148228 5.092752 3.427750 5.610329 6.468227 41 H 5.633060 5.711791 3.427783 5.396662 7.033688 42 H 5.102967 2.873783 3.942858 6.408162 5.625382 43 H 4.948132 5.465979 7.199549 5.796263 3.498655 44 H 6.490795 4.461880 5.037060 7.289112 6.982486 45 H 6.362263 6.847302 8.599782 6.940658 4.864055 46 H 4.569757 5.288945 6.245883 4.588750 3.715522 47 H 8.305372 8.716414 10.424829 8.676536 6.876318 48 H 7.048094 7.575060 8.606604 6.958414 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647078 6.825852 0.000000 19 C 1.385328 2.783653 8.006259 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780710 4.309388 6.825474 4.542748 4.997963 22 C 6.662408 7.301424 1.373774 8.015107 8.567303 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923582 7.808574 1.470283 9.274597 9.176905 25 C 4.911552 4.343186 7.248864 5.584717 5.077658 26 C 9.128319 9.159844 2.511315 10.495019 10.526216 27 C 8.135633 7.601532 2.482541 9.435218 8.970664 28 C 10.326773 10.156981 3.780646 11.685561 11.535908 29 C 9.456876 8.770532 3.762593 10.739595 10.129447 30 C 10.480112 9.988390 4.273819 11.802706 11.361772 31 C 11.826356 11.206990 5.702428 13.134449 12.570568 32 H 2.737662 3.857594 4.307773 3.969229 4.824956 33 H 4.139918 4.492673 3.629310 5.471883 5.749297 34 H 2.893154 4.122406 4.795667 4.169476 5.116981 35 H 4.552607 3.846626 4.097760 5.571060 4.995230 36 H 3.350587 3.008892 5.347733 4.132570 3.848754 37 H 4.529780 4.636194 4.297516 5.491714 5.579581 38 H 4.023314 2.901058 4.937641 5.078278 4.221732 39 H 3.352659 1.084100 6.619839 3.867694 2.148321 40 H 2.153002 3.867034 8.656462 1.083437 3.411818 41 H 3.843387 2.165810 8.929646 3.401576 1.084153 42 H 3.713557 4.803096 7.100283 4.404024 5.371272 43 H 7.581156 8.341252 2.220493 8.922879 9.593642 44 H 5.797979 4.893556 7.951643 6.367810 5.534693 45 H 9.244431 9.545275 2.745952 10.615003 10.887046 46 H 7.382715 6.651841 2.670352 8.635604 8.007164 47 H 11.252807 11.182397 4.655924 12.621093 12.560747 48 H 9.802678 8.859490 4.629925 11.029801 10.184012 21 22 23 24 25 21 C 0.000000 22 C 6.877405 0.000000 23 C 5.077689 8.854580 0.000000 24 C 7.818444 2.538797 9.810922 0.000000 25 C 2.090848 7.664108 5.633177 7.941842 0.000000 26 C 8.836239 3.026366 11.107237 1.403722 9.031639 27 C 8.013026 3.777846 9.779423 1.403186 7.785657 28 C 9.878579 4.410259 12.213924 2.425888 9.860524 29 C 9.146676 4.959906 11.014508 2.426737 8.728232 30 C 10.024501 5.219504 12.177644 2.803734 9.726741 31 C 11.251680 6.624502 13.448958 4.232362 10.804421 32 H 4.950406 4.211526 4.843385 5.688450 6.038293 33 H 3.198677 3.825804 6.132201 4.658550 3.871195 34 H 2.647012 4.614398 5.108436 6.060767 4.137700 35 H 6.409805 4.870114 5.729251 4.901190 6.526828 36 H 6.153737 5.781046 4.317535 6.398684 6.581934 37 H 7.009682 4.633132 5.933631 5.357226 7.592942 38 H 3.677272 5.672007 5.125399 5.631687 3.139261 39 H 4.688479 7.286266 3.373036 7.433572 4.278383 40 H 5.056705 8.514594 2.162696 9.988515 6.335443 41 H 5.779977 9.440093 2.145456 9.849837 5.541084 42 H 1.081146 6.945631 5.174988 8.208232 3.150454 43 H 7.615726 1.080602 9.825931 2.949027 8.472645 44 H 3.136572 8.481971 6.223818 8.503486 1.081481 45 H 8.966050 2.728994 11.346188 2.165737 9.388005 46 H 7.435868 4.043640 8.881162 2.147222 7.106100 47 H 10.715351 5.069226 13.200430 3.408799 10.756681 48 H 9.492251 5.901961 11.172487 3.409934 8.851711 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810328 6.141199 8.078242 7.520687 8.394317 33 H 5.713459 5.001614 6.822950 6.236894 7.054118 34 H 7.069074 6.543789 8.293904 7.849683 8.644627 35 H 6.250655 4.675014 7.189177 5.864110 7.028517 36 H 7.703214 6.355227 8.761115 7.597284 8.719951 37 H 6.535906 5.526839 7.629459 6.781065 7.741272 38 H 6.938604 5.313952 7.798635 6.389035 7.563716 39 H 8.814416 7.047749 9.703758 8.124360 9.401530 40 H 11.150247 10.257151 12.389603 11.588983 12.596388 41 H 11.225206 9.512345 12.161992 10.593512 11.879514 42 H 9.158260 8.561665 10.280604 9.751110 10.556096 43 H 2.918299 4.324922 4.255247 5.325343 5.301185 44 H 9.591091 8.198664 10.307735 9.020191 10.049603 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373026 3.252748 0.000000 34 H 10.007012 2.606952 1.778978 0.000000 35 H 8.269739 3.059444 4.264342 4.748571 0.000000 36 H 9.998895 2.497141 4.716197 4.527709 1.776072 37 H 9.049509 2.474156 4.854296 4.877784 1.774177 38 H 8.732546 4.034367 2.600162 3.460764 3.491314 39 H 10.551439 4.317828 4.530158 4.581356 3.545450 40 H 13.954844 4.493961 6.149606 4.650794 6.440394 41 H 13.025457 5.804774 6.602337 6.116548 5.557057 42 H 11.829223 4.915048 3.581075 2.547074 6.845660 43 H 6.635595 5.143537 4.668214 5.397295 5.925754 44 H 11.030396 6.969232 4.766145 5.189907 7.121402 45 H 4.580939 6.844475 5.882193 7.062613 6.728499 46 H 4.596871 5.573620 4.553865 6.064282 3.794984 47 H 2.676000 8.956168 7.691924 9.118004 8.215971 48 H 2.676148 8.048896 6.751340 8.390996 6.068210 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989152 4.821375 0.000000 39 H 3.168937 4.710455 2.413389 0.000000 40 H 4.934387 6.134926 6.056881 4.951040 0.000000 41 H 4.520618 6.287830 4.769803 2.498790 4.300467 42 H 6.420548 7.187153 4.508544 5.358094 4.699657 43 H 6.815101 5.591654 6.668421 8.347602 9.354146 44 H 7.265827 8.338632 3.663345 4.662976 7.153762 45 H 8.025269 6.770225 7.443565 9.311909 11.181365 46 H 5.509615 4.888277 4.440172 6.042391 9.509567 47 H 9.753411 8.555322 8.815491 10.755938 13.287132 48 H 7.833268 7.177212 6.498416 8.107817 11.936830 41 42 43 44 45 41 H 0.000000 42 H 6.243001 0.000000 43 H 10.485621 7.610920 0.000000 44 H 5.809027 4.167619 9.292776 0.000000 45 H 11.658361 9.165640 2.251689 10.029517 0.000000 46 H 8.501174 8.046103 4.797913 7.495416 4.298277 47 H 13.209103 11.070103 4.702118 11.209838 2.451772 48 H 10.543351 10.184158 6.347934 9.027614 4.959753 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740245 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5491463718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2320 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3395 3180. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000533 -0.000003251 -0.000002073 2 9 0.000000367 -0.000002437 -0.000000683 3 9 -0.000000151 0.000001399 -0.000000077 4 8 -0.000000226 0.000001499 0.000000625 5 7 0.000000032 -0.000001143 0.000003113 6 7 0.000000299 -0.000000211 -0.000001411 7 7 -0.000000148 0.000000418 0.000003822 8 7 0.000000001 -0.000001253 0.000005428 9 7 -0.000000383 0.000002556 -0.000000170 10 6 0.000000015 0.000000084 0.000000076 11 6 0.000000076 -0.000000422 -0.000001775 12 6 0.000000129 -0.000001421 0.000001368 13 6 -0.000000011 0.000000416 0.000000097 14 6 -0.000000023 0.000001115 -0.000002943 15 6 0.000000257 -0.000001076 -0.000001735 16 6 0.000000074 -0.000000857 -0.000000310 17 6 -0.000000347 0.000002033 0.000000335 18 6 0.000000161 -0.000001216 -0.000001617 19 6 0.000000079 -0.000000548 -0.000000435 20 6 -0.000000351 0.000002374 0.000000399 21 6 -0.000000040 -0.000001813 0.000004021 22 6 0.000000522 -0.000002848 -0.000002073 23 6 -0.000000146 0.000001081 -0.000000038 24 6 0.000000105 -0.000000434 -0.000001249 25 6 -0.000000382 0.000000295 0.000005462 26 6 0.000000109 -0.000001355 -0.000001498 27 6 -0.000000189 0.000001242 -0.000000687 28 6 0.000000104 -0.000000641 -0.000000950 29 6 -0.000000459 0.000002057 -0.000000665 30 6 -0.000000222 0.000001101 -0.000000657 31 6 0.000000098 0.000002051 -0.000000578 32 1 0.000000266 -0.000001419 -0.000002141 33 1 0.000000176 -0.000001539 0.000001486 34 1 0.000000294 -0.000002615 0.000000975 35 1 -0.000000172 0.000002142 -0.000002525 36 1 -0.000000095 0.000001609 -0.000002970 37 1 0.000000092 0.000000735 -0.000004220 38 1 -0.000000311 0.000001605 0.000001891 39 1 -0.000000430 0.000003023 0.000000718 40 1 0.000000253 -0.000001558 -0.000000720 41 1 -0.000000516 0.000003640 0.000000655 42 1 0.000000276 -0.000003174 0.000003625 43 1 0.000000598 -0.000003907 -0.000002166 44 1 -0.000000430 0.000001196 0.000006327 45 1 0.000000458 -0.000002661 -0.000001836 46 1 -0.000000207 0.000002008 -0.000000691 47 1 0.000000286 -0.000001290 -0.000001315 48 1 -0.000000419 0.000003409 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000041 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 48 Trust test= 0.00D+00 RLast= 7.16D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00214 0.00272 0.00325 0.00478 Eigenvalues --- 0.00553 0.00989 0.01249 0.01396 0.01493 Eigenvalues --- 0.01798 0.01861 0.01901 0.02051 0.02065 Eigenvalues --- 0.02125 0.02133 0.02159 0.02169 0.02174 Eigenvalues --- 0.02180 0.02189 0.02202 0.02207 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02450 Eigenvalues --- 0.02467 0.02507 0.02926 0.03831 0.04733 Eigenvalues --- 0.04841 0.04927 0.05465 0.05589 0.05676 Eigenvalues --- 0.05828 0.05941 0.06001 0.06379 0.06784 Eigenvalues --- 0.07204 0.08014 0.08818 0.09343 0.12395 Eigenvalues --- 0.13825 0.14936 0.15285 0.15914 0.16002 Eigenvalues --- 0.16004 0.16005 0.16009 0.16013 0.16028 Eigenvalues --- 0.16068 0.16094 0.16378 0.16633 0.17354 Eigenvalues --- 0.18100 0.18564 0.19875 0.20654 0.21916 Eigenvalues --- 0.22471 0.22772 0.23134 0.23690 0.23989 Eigenvalues --- 0.24166 0.24486 0.24815 0.24962 0.25030 Eigenvalues --- 0.25342 0.25839 0.25941 0.26240 0.26700 Eigenvalues --- 0.27778 0.28389 0.29243 0.29901 0.31681 Eigenvalues --- 0.31975 0.32903 0.33527 0.34443 0.34463 Eigenvalues --- 0.34495 0.34545 0.34773 0.34871 0.35160 Eigenvalues --- 0.35400 0.35402 0.35460 0.35474 0.35509 Eigenvalues --- 0.35530 0.35610 0.35896 0.36072 0.36228 Eigenvalues --- 0.37373 0.41303 0.41585 0.42161 0.42397 Eigenvalues --- 0.42727 0.43360 0.44161 0.45510 0.45895 Eigenvalues --- 0.46519 0.46908 0.47170 0.47529 0.47626 Eigenvalues --- 0.47732 0.48538 0.49514 0.51724 0.52248 Eigenvalues --- 0.52977 0.55018 0.55471 0.56718 0.60999 Eigenvalues --- 0.63177 0.64966 1.25732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.62322855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52218 0.47782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 -0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 0.00000 -0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 -0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 -0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 -0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 0.00000 -0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 -0.00000 0.00000 0.00000 2.06769 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 -0.00000 0.00000 0.00000 2.63795 R25 2.64009 0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 -0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R29 2.61789 -0.00000 0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59606 -0.00000 0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 -0.00000 -0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 -0.00000 -0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 0.00000 0.00000 0.00000 0.00000 2.61892 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 0.00000 -0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64949 0.00000 -0.00000 0.00000 0.00000 2.64949 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69972 0.00000 -0.00000 0.00000 0.00000 2.69972 A1 1.56310 -0.00000 0.00000 -0.00000 -0.00000 1.56310 A2 1.86981 -0.00000 0.00000 -0.00000 0.00000 1.86981 A3 2.09787 0.00000 -0.00000 -0.00000 -0.00000 2.09787 A4 1.91022 -0.00000 -0.00000 0.00000 0.00000 1.91022 A5 2.27472 0.00000 0.00000 0.00000 0.00000 2.27472 A6 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79355 A8 1.79174 0.00000 -0.00000 0.00000 0.00000 1.79174 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90492 0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93158 0.00000 -0.00000 0.00000 0.00000 1.93158 A12 1.91905 -0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90834 -0.00000 0.00000 0.00000 0.00000 1.90834 A14 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A15 1.94243 0.00000 -0.00000 0.00000 0.00000 1.94243 A16 1.97246 -0.00000 -0.00000 -0.00000 -0.00000 1.97246 A17 1.85453 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.07375 A74 2.09867 -0.00000 -0.00000 -0.00000 -0.00000 2.09867 A75 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A76 2.09858 0.00000 -0.00000 0.00000 0.00000 2.09858 A77 2.09318 -0.00000 0.00000 -0.00000 -0.00000 2.09317 A78 2.09063 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A79 2.09970 0.00000 -0.00000 0.00000 0.00000 2.09970 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A82 2.09498 0.00000 0.00000 0.00000 0.00000 2.09498 A83 2.09637 0.00000 -0.00000 -0.00000 -0.00000 2.09637 A84 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 A85 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D2 3.12066 -0.00000 -0.00000 -0.00000 -0.00000 3.12066 D3 -0.00377 -0.00000 -0.00000 -0.00000 -0.00000 -0.00377 D4 3.13862 0.00000 0.00000 -0.00000 0.00000 3.13862 D5 -2.80360 0.00000 0.00000 0.00000 0.00000 -2.80360 D6 -0.72433 0.00000 0.00000 0.00000 0.00000 -0.72433 D7 1.39826 -0.00000 0.00000 0.00000 0.00000 1.39826 D8 3.11368 0.00000 -0.00000 -0.00000 -0.00000 3.11368 D9 -0.00116 -0.00000 0.00000 0.00000 0.00000 -0.00116 D10 -0.98185 -0.00000 -0.00000 -0.00000 -0.00000 -0.98186 D11 1.10510 -0.00000 -0.00000 -0.00000 -0.00000 1.10509 D12 -3.12001 -0.00000 -0.00000 -0.00000 -0.00000 -3.12002 D13 2.12664 -0.00000 -0.00000 -0.00000 -0.00000 2.12664 D14 -2.06959 -0.00000 -0.00000 -0.00000 -0.00000 -2.06959 D15 -0.01152 -0.00000 -0.00000 -0.00000 -0.00000 -0.01152 D16 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D17 -3.13857 -0.00000 -0.00000 -0.00000 -0.00000 -3.13857 D18 -3.11510 0.00000 0.00000 0.00000 0.00000 -3.11510 D19 0.03336 -0.00000 0.00000 0.00000 0.00000 0.03336 D20 -0.00802 0.00000 -0.00000 0.00000 0.00000 -0.00802 D21 -3.12015 0.00000 0.00000 0.00000 0.00000 -3.12015 D22 0.00511 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D23 -3.13609 -0.00000 -0.00000 -0.00000 -0.00000 -3.13609 D24 0.00587 -0.00000 -0.00000 -0.00000 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-3.11775 -0.00000 -0.00000 -0.00000 -0.00000 -3.11775 D61 1.06229 -0.00000 -0.00000 -0.00000 -0.00000 1.06229 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.93079 -0.00000 -0.00000 -0.00001 -0.00001 1.93079 D64 -1.24224 -0.00000 -0.00000 -0.00001 -0.00001 -1.24225 D65 -2.16953 -0.00000 -0.00000 -0.00001 -0.00001 -2.16953 D66 0.94062 -0.00000 -0.00000 -0.00001 -0.00001 0.94062 D67 -0.10702 -0.00000 -0.00000 -0.00001 -0.00001 -0.10703 D68 3.00313 -0.00000 -0.00000 -0.00001 -0.00001 3.00312 D69 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D70 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00497 0.00000 0.00000 0.00000 0.00000 -0.00497 D73 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D74 0.00777 -0.00000 0.00000 -0.00000 -0.00000 0.00777 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12900 -0.00000 -0.00000 -0.00000 -0.00000 -3.12900 D77 -3.13848 0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D82 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00793 0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D86 3.14091 -0.00000 -0.00000 0.00000 0.00000 3.14091 D87 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D88 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D89 -3.10204 0.00000 -0.00000 0.00000 0.00000 -3.10204 D90 0.04005 -0.00000 -0.00000 0.00000 0.00000 0.04005 D91 0.03999 -0.00000 -0.00000 0.00000 0.00000 0.03999 D92 -3.10111 -0.00000 -0.00000 0.00000 0.00000 -3.10111 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00168 -0.00000 -0.00000 -0.00000 -0.00000 0.00168 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00230 D99 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D100 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D101 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D102 0.00461 -0.00000 -0.00000 -0.00000 -0.00000 0.00461 D103 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00127 D104 -3.13747 0.00000 -0.00000 0.00000 0.00000 -3.13747 D105 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 D106 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D107 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D108 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D109 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D110 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D111 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D112 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D113 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D114 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D120 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D121 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.127600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717860 2.564708 2 9 0 -3.568997 -1.136262 1.734968 3 9 0 -7.011156 -1.111547 -1.434119 4 8 0 -0.872856 0.284401 -1.260924 5 7 0 -2.126682 2.041243 0.724872 6 7 0 1.549210 -1.019191 0.232240 7 7 0 -1.818850 2.740865 -0.389617 8 7 0 -3.479278 3.763341 0.741570 9 7 0 8.655414 0.942011 -1.668814 10 6 0 -1.560502 -0.211985 -0.139694 11 6 0 -0.887456 -1.564348 0.258220 12 6 0 -1.435356 0.802076 1.022207 13 6 0 -3.037913 -0.458874 -0.475623 14 6 0 -0.806234 -2.517876 -0.937047 15 6 0 0.477595 -1.385486 0.868384 16 6 0 -3.968927 -0.904560 0.464187 17 6 0 -3.519233 -0.247323 -1.769997 18 6 0 2.651312 -0.970677 1.057262 19 6 0 -5.304494 -1.131200 0.174310 20 6 0 -4.851240 -0.460890 -2.112340 21 6 0 -3.117599 2.662602 1.383067 22 6 0 2.403743 -1.319043 2.362867 23 6 0 -5.722945 -0.899782 -1.127803 24 6 0 3.947362 -0.565843 0.493263 25 6 0 -2.660279 3.761321 -0.336038 26 6 0 5.116528 -0.541408 1.269723 27 6 0 4.027035 -0.191578 -0.856740 28 6 0 6.327430 -0.154869 0.719776 29 6 0 5.233000 0.196656 -1.418485 30 6 0 6.393165 0.217636 -0.631517 31 6 0 7.640014 0.616843 -1.203340 32 1 0 -1.528563 -2.012035 1.023580 33 1 0 -0.376933 1.026119 1.177614 34 1 0 -1.856342 0.404359 1.945420 35 1 0 -0.152229 -2.106316 -1.707173 36 1 0 -1.797645 -2.681890 -1.366944 37 1 0 -0.405865 -3.483736 -0.618096 38 1 0 -1.069506 1.239962 -1.319475 39 1 0 -2.815154 0.087548 -2.523263 40 1 0 -5.989611 -1.475659 0.939685 41 1 0 -5.211307 -0.293210 -3.121112 42 1 0 -3.531347 2.288405 2.309169 43 1 0 3.086903 -1.363062 3.198963 44 1 0 -2.673967 4.525984 -1.100697 45 1 0 5.087930 -0.828846 2.315446 46 1 0 3.125182 -0.209383 -1.458023 47 1 0 7.224518 -0.140410 1.329427 48 1 0 5.282715 0.484590 -2.463267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437248 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613182 4.273504 6.297412 0.000000 5 N 5.079070 3.632782 6.201565 2.932910 0.000000 6 N 2.562357 5.335536 8.721534 3.129744 4.808444 7 N 5.934007 4.754891 6.549206 2.772777 1.351413 8 N 7.159799 5.000100 6.400962 4.786068 2.189843 9 N 9.352928 12.858506 15.802328 9.559641 11.099173 10 C 3.863228 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091069 6.369359 2.392882 3.841059 12 C 3.675537 2.969446 6.386316 2.407713 1.449785 13 C 5.018424 2.372260 4.139004 2.420048 2.919266 14 C 3.915011 4.084285 6.381684 2.821718 5.029028 15 C 1.750069 4.145840 7.839512 3.024268 4.306429 16 C 5.229860 1.352226 3.591875 3.738354 3.484190 17 C 6.259960 3.616278 3.612924 2.746852 3.660752 18 C 2.538076 6.259309 9.979484 4.401019 5.657860 19 C 6.536610 2.334015 2.345234 4.868597 4.523936 20 C 7.405398 4.111210 2.355541 4.136170 4.661937 21 C 5.962454 3.841740 6.110689 4.205402 1.342097 22 C 1.712112 6.008434 10.153840 5.141886 5.873611 23 C 7.497730 3.590386 1.340955 4.994335 5.001514 24 C 3.979284 7.639559 11.140094 5.199480 6.613967 25 C 7.076202 5.394548 6.624254 4.017370 2.090197 26 C 4.703062 8.718294 12.438510 6.554300 7.709153 27 C 4.976765 8.081403 11.091499 4.939519 6.734628 28 C 6.078092 9.996650 13.545197 7.480658 8.734698 29 C 6.294398 9.444368 12.313853 6.108519 7.884250 30 C 6.767270 10.328503 13.493951 7.293536 8.817774 31 C 8.191912 11.719597 14.754571 8.519553 10.056604 32 H 2.767319 2.331614 6.075359 3.304925 4.108045 33 H 3.275011 3.895614 7.443365 2.596643 2.072939 34 H 3.418421 2.313221 6.347548 3.355932 2.059663 35 H 4.383572 4.946074 6.936065 2.536527 5.197650 36 H 4.783604 3.892109 5.445290 3.108916 5.176094 37 H 3.819281 4.588349 7.065623 3.850995 5.940553 38 H 5.210552 4.606898 6.391082 0.977341 2.437012 39 H 6.470275 4.494276 4.497831 2.324817 3.852441 40 H 6.937961 2.570416 2.609804 5.841377 5.228476 41 H 8.361063 5.195136 2.599052 4.755638 5.454923 42 H 5.869755 3.472674 6.138481 4.881514 2.131706 43 H 2.446337 6.818777 11.113032 6.187440 6.700141 44 H 8.009447 6.395553 7.120683 4.610932 3.131479 45 H 4.434114 8.681811 12.669926 7.039936 7.925778 46 H 4.908622 7.474378 10.176434 4.033234 6.116570 47 H 6.776474 10.846942 14.533915 8.512217 9.621332 48 H 7.118123 9.930012 12.439696 6.275090 8.215021 6 7 8 9 10 6 N 0.000000 7 N 5.086114 0.000000 8 N 6.958285 2.254343 0.000000 9 N 7.613044 10.704318 12.689389 0.000000 10 C 3.234228 2.974648 4.501283 10.393982 0.000000 11 C 2.497041 4.452195 5.944362 10.052943 1.562117 12 C 3.584508 2.428830 3.609081 10.444367 1.547254 13 C 4.675118 3.425178 4.416272 11.837233 1.535104 14 C 3.026781 5.383254 7.029695 10.100944 2.553786 15 C 1.298927 4.887023 6.494870 8.873068 2.558743 16 C 5.524199 4.317515 4.701702 12.935745 2.577759 17 C 5.503985 3.704864 4.732335 12.233020 2.548678 18 C 1.377549 5.987600 7.752079 6.865793 4.443838 19 C 6.854864 5.240288 5.254496 14.232861 3.867948 20 C 6.839190 4.734384 5.279319 13.586557 3.844767 21 C 6.054677 2.198928 1.324370 12.283251 3.606467 22 C 2.315104 6.472195 7.941610 7.774973 4.817014 23 C 7.399204 5.388988 5.502120 14.505933 4.333053 24 C 2.454544 6.705445 8.599911 5.395735 5.555396 25 C 6.395001 1.323708 1.353515 11.737534 4.127375 26 C 3.745718 7.850235 9.627964 4.833140 6.832109 27 C 2.830271 6.556812 8.633696 4.833879 5.633395 28 C 4.880177 8.716531 10.560510 3.511127 7.934824 29 C 4.215861 7.567044 9.658719 3.511571 6.924880 30 C 5.073432 8.594323 10.579344 2.592002 7.980432 31 C 6.468028 9.728500 11.718438 1.163373 9.298807 32 H 3.329361 4.967036 6.102441 10.940235 2.143456 33 H 2.964296 2.734171 4.160176 9.470613 2.160796 34 H 4.069308 3.303493 3.919941 11.128736 2.194334 35 H 2.799654 5.292329 7.177637 9.320319 2.833499 36 H 4.064898 5.510162 6.986753 11.067530 2.768177 37 H 3.258738 6.387048 7.988409 10.138936 3.502343 38 H 3.790682 1.918036 4.052449 9.735753 1.934195 39 H 5.278764 3.547557 4.961013 11.534042 2.710216 40 H 7.585689 6.077941 5.812757 15.070705 4.730638 41 H 7.581334 5.308055 5.863092 13.997175 4.714216 42 H 6.408268 3.228129 2.153025 12.890084 4.016605 43 H 3.359195 7.333930 8.685247 7.747059 5.836950 44 H 7.096543 2.103214 2.150371 11.896323 4.961017 45 H 4.110780 8.231877 9.846944 5.633579 7.114062 46 H 2.448768 5.855672 8.014963 5.652752 4.867611 47 H 5.846810 9.645691 11.408597 3.494073 8.907301 48 H 4.844189 7.734534 9.889070 3.495066 7.260429 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526869 2.530154 0.000000 14 C 1.531168 3.905963 3.071285 0.000000 15 C 1.505874 2.910063 3.876050 2.487993 0.000000 16 C 3.158038 3.105314 1.395946 3.816919 4.490682 17 C 3.574139 3.638706 1.397078 3.634498 4.922510 18 C 3.676111 4.454743 5.914301 4.280854 2.220988 19 C 4.439018 4.407575 2.451902 4.836562 5.829147 20 C 4.748553 4.805073 2.442744 4.687705 6.175441 21 C 4.909779 2.534112 3.633826 6.128841 5.438505 22 C 3.914295 4.586414 6.197462 4.757161 2.438839 23 C 5.073920 5.089429 2.798059 5.179639 6.532026 24 C 4.942441 5.578946 7.052961 5.334125 3.584942 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173927 6.692787 8.339542 6.622338 4.732150 27 C 5.223011 5.861356 7.080267 5.364568 4.123104 28 C 7.365748 7.827391 9.446219 7.695325 5.979722 29 C 6.585777 7.126744 8.350253 6.638736 5.508795 30 C 7.548148 8.022600 9.456596 7.707640 6.309808 31 C 8.922527 9.346106 10.756620 9.013128 7.720208 32 H 1.094174 2.815654 2.634019 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149215 2.577145 34 H 2.767886 1.089831 2.828910 4.236839 3.132221 35 H 2.167270 4.189830 3.543721 1.090961 2.747685 36 H 2.172211 4.239966 2.697131 1.092981 3.442974 37 H 2.164234 4.703044 4.012202 1.093120 2.718966 38 H 3.222796 2.410199 2.733634 3.786411 3.751430 39 H 3.765823 3.871014 2.130968 3.652406 4.951292 40 H 5.148228 5.092752 3.427750 5.610325 6.468228 41 H 5.633060 5.711791 3.427783 5.396661 7.033687 42 H 5.102966 2.873783 3.942853 6.408159 5.625385 43 H 4.948132 5.465977 7.199549 5.796265 3.498655 44 H 6.490795 4.461880 5.037061 7.289113 6.982485 45 H 6.362262 6.847308 8.599783 6.940655 4.864054 46 H 4.569757 5.288959 6.245886 4.588745 3.715522 47 H 8.305372 8.716425 10.424832 8.676532 6.876317 48 H 7.048095 7.575077 8.606608 6.958408 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647080 6.825852 0.000000 19 C 1.385328 2.783653 8.006261 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780707 4.309383 6.825482 4.542745 4.997957 22 C 6.662409 7.301423 1.373774 8.015109 8.567302 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923585 7.808575 1.470283 9.274599 9.176904 25 C 4.911554 4.343186 7.248868 5.584719 5.077658 26 C 9.128322 9.159844 2.511315 10.495022 10.526216 27 C 8.135637 7.601533 2.482541 9.435220 8.970664 28 C 10.326777 10.156982 3.780646 11.685564 11.535909 29 C 9.456880 8.770533 3.762592 10.739598 10.129447 30 C 10.480117 9.988391 4.273819 11.802709 11.361773 31 C 11.826361 11.206992 5.702428 13.134453 12.570569 32 H 2.737663 3.857596 4.307773 3.969230 4.824958 33 H 4.139918 4.492673 3.629317 5.471883 5.749297 34 H 2.893154 4.122405 4.795674 4.169475 5.116980 35 H 4.552604 3.846624 4.097758 5.571056 4.995226 36 H 3.350583 3.008892 5.347732 4.132565 3.848753 37 H 4.529778 4.636194 4.297513 5.491711 5.579580 38 H 4.023315 2.901059 4.937640 5.078279 4.221734 39 H 3.352659 1.084100 6.619837 3.867694 2.148321 40 H 2.153002 3.867034 8.656465 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713551 4.803089 7.100293 4.404018 5.371264 43 H 7.581158 8.341250 2.220493 8.922882 9.593641 44 H 5.797982 4.893556 7.951646 6.367813 5.534694 45 H 9.244433 9.545274 2.745951 10.615006 10.887046 46 H 7.382719 6.651842 2.670352 8.635606 8.007164 47 H 11.252811 11.182398 4.655924 12.621097 12.560747 48 H 9.802683 8.859492 4.629925 11.029804 10.184013 21 22 23 24 25 21 C 0.000000 22 C 6.877407 0.000000 23 C 5.077684 8.854581 0.000000 24 C 7.818458 2.538797 9.810923 0.000000 25 C 2.090848 7.664105 5.633178 7.941852 0.000000 26 C 8.836254 3.026365 11.107238 1.403722 9.031648 27 C 8.013044 3.777846 9.779424 1.403186 7.785673 28 C 9.878597 4.410258 12.213926 2.425888 9.860538 29 C 9.146698 4.959906 11.014509 2.426737 8.728252 30 C 10.024523 5.219503 12.177646 2.803734 9.726761 31 C 11.251706 6.624502 13.448960 4.232362 10.804443 32 H 4.950404 4.211526 4.843387 5.688449 6.038292 33 H 3.198678 3.825802 6.132201 4.658562 3.871194 34 H 2.647013 4.614401 5.108435 6.060778 4.137700 35 H 6.409804 4.870115 5.729246 4.901186 6.526828 36 H 6.153733 5.781046 4.317531 6.398682 6.581935 37 H 7.009681 4.633134 5.933629 5.357220 7.592943 38 H 3.677271 5.672002 5.125401 5.631689 3.139260 39 H 4.688474 7.286264 3.373036 7.433571 4.278381 40 H 5.056703 8.514597 2.162696 9.988518 6.335446 41 H 5.779971 9.440092 2.145456 9.849836 5.541083 42 H 1.081146 6.945636 5.174980 8.208248 3.150454 43 H 7.615727 1.080602 9.825932 2.949027 8.472640 44 H 3.136572 8.481966 6.223820 8.503494 1.081481 45 H 8.966061 2.728993 11.346189 2.165737 9.388010 46 H 7.435886 4.043640 8.881162 2.147223 7.106117 47 H 10.715369 5.069226 13.200432 3.408799 10.756695 48 H 9.492276 5.901961 11.172488 3.409934 8.851735 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403237 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810328 6.141199 8.078241 7.520686 8.394317 33 H 5.713470 5.001631 6.822963 6.236913 7.054136 34 H 7.069084 6.543803 8.293917 7.849698 8.644642 35 H 6.250652 4.675009 7.189174 5.864104 7.028512 36 H 7.703211 6.355222 8.761112 7.597279 8.719947 37 H 6.535899 5.526830 7.629451 6.781055 7.741263 38 H 6.938605 5.313959 7.798639 6.389044 7.563723 39 H 8.814415 7.047749 9.703758 8.124360 9.401531 40 H 11.150250 10.257153 12.389607 11.588986 12.596392 41 H 11.225205 9.512343 12.161991 10.593511 11.879513 42 H 9.158277 8.561684 10.280625 9.751133 10.556120 43 H 2.918298 4.324921 4.255246 5.325343 5.301184 44 H 9.591098 8.198679 10.307748 9.020211 10.049621 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373045 3.252746 0.000000 34 H 10.007028 2.606950 1.778978 0.000000 35 H 8.269734 3.059444 4.264345 4.748571 0.000000 36 H 9.998890 2.497141 4.716198 4.527707 1.776072 37 H 9.049499 2.474157 4.854297 4.877784 1.774177 38 H 8.732555 4.034367 2.600161 3.460763 3.491316 39 H 10.551441 4.317830 4.530158 4.581355 3.545449 40 H 13.954849 4.493962 6.149607 4.650794 6.440389 41 H 13.025456 5.804777 6.602337 6.116547 5.557054 42 H 11.829250 4.915045 3.581077 2.547074 6.845657 43 H 6.635594 5.143538 4.668211 5.397297 5.925755 44 H 11.030418 6.969232 4.766144 5.189907 7.121403 45 H 4.580939 6.844474 5.882200 7.062621 6.728496 46 H 4.596871 5.573620 4.553883 6.064296 3.794978 47 H 2.676000 8.956168 7.691936 9.118017 8.215968 48 H 2.676148 8.048896 6.751361 8.391012 6.068203 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989155 4.821376 0.000000 39 H 3.168940 4.710456 2.413390 0.000000 40 H 4.934381 6.134922 6.056883 4.951040 0.000000 41 H 4.520618 6.287831 4.769804 2.498790 4.300467 42 H 6.420542 7.187150 4.508542 5.358088 4.699652 43 H 6.815102 5.591657 6.668414 8.347599 9.354150 44 H 7.265829 8.338633 3.663345 4.662976 7.153766 45 H 8.025267 6.770221 7.443563 9.311907 11.181368 46 H 5.509610 4.888267 4.440181 6.042391 9.509569 47 H 9.753407 8.555315 8.815494 10.755938 13.287136 48 H 7.833263 7.177200 6.498428 8.107819 11.936833 41 42 43 44 45 41 H 0.000000 42 H 6.242993 0.000000 43 H 10.485620 7.610925 0.000000 44 H 5.809028 4.167619 9.292769 0.000000 45 H 11.658360 9.165655 2.251688 10.029520 0.000000 46 H 8.501173 8.046121 4.797912 7.495432 4.298277 47 H 13.209102 11.070125 4.702116 11.209850 2.451772 48 H 10.543350 10.184183 6.347933 9.027638 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306478 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740247 0.0623677 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5488929073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2493 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 903. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000579 -0.000003222 -0.000002248 2 9 0.000000348 -0.000002413 -0.000000749 3 9 -0.000000241 0.000001392 -0.000000094 4 8 -0.000000249 0.000001537 0.000000642 5 7 -0.000000114 -0.000000950 0.000003152 6 7 -0.000000007 -0.000000247 -0.000001468 7 7 -0.000000249 0.000000339 0.000003901 8 7 -0.000000158 -0.000001187 0.000005633 9 7 -0.000000329 0.000002594 -0.000000186 10 6 -0.000000060 0.000000016 0.000000129 11 6 0.000000117 -0.000000377 -0.000001707 12 6 0.000000143 -0.000001433 0.000001411 13 6 -0.000000101 0.000000397 0.000000058 14 6 -0.000000017 0.000001137 -0.000002919 15 6 0.000000169 -0.000001123 -0.000001726 16 6 0.000000213 -0.000000817 -0.000000373 17 6 -0.000000225 0.000002010 0.000000502 18 6 0.000000290 -0.000001208 -0.000001528 19 6 0.000000103 -0.000000547 -0.000000370 20 6 -0.000000322 0.000002393 0.000000330 21 6 0.000000171 -0.000002062 0.000004050 22 6 0.000000436 -0.000002921 -0.000001920 23 6 -0.000000141 0.000001077 -0.000000012 24 6 0.000000127 -0.000000423 -0.000001299 25 6 -0.000000157 0.000000250 0.000005195 26 6 0.000000293 -0.000001345 -0.000001438 27 6 -0.000000070 0.000001321 -0.000000888 28 6 0.000000167 -0.000000538 -0.000001314 29 6 -0.000000125 0.000002081 -0.000000472 30 6 -0.000000106 0.000001155 -0.000000747 31 6 -0.000000443 0.000001865 -0.000000328 32 1 0.000000306 -0.000001406 -0.000002185 33 1 0.000000126 -0.000001531 0.000001485 34 1 0.000000325 -0.000002581 0.000000934 35 1 -0.000000180 0.000002121 -0.000002533 36 1 -0.000000075 0.000001606 -0.000002970 37 1 0.000000092 0.000000737 -0.000004237 38 1 -0.000000286 0.000001586 0.000001846 39 1 -0.000000460 0.000003009 0.000000706 40 1 0.000000236 -0.000001554 -0.000000718 41 1 -0.000000530 0.000003638 0.000000636 42 1 0.000000295 -0.000003124 0.000003575 43 1 0.000000628 -0.000003913 -0.000002121 44 1 -0.000000461 0.000001249 0.000006302 45 1 0.000000468 -0.000002673 -0.000001802 46 1 -0.000000269 0.000001999 -0.000000688 47 1 0.000000213 -0.000001308 -0.000001306 48 1 -0.000000470 0.000003393 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000032 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 49 DE= 5.91D-12 DEPred=-3.13D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00214 0.00269 0.00339 0.00493 Eigenvalues --- 0.00541 0.00984 0.01218 0.01396 0.01490 Eigenvalues --- 0.01797 0.01856 0.01901 0.02050 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02169 0.02174 Eigenvalues --- 0.02181 0.02188 0.02203 0.02208 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02456 Eigenvalues --- 0.02467 0.02507 0.02922 0.03826 0.04744 Eigenvalues --- 0.04834 0.04913 0.05462 0.05593 0.05678 Eigenvalues --- 0.05826 0.05939 0.05991 0.06393 0.06781 Eigenvalues --- 0.07166 0.08027 0.08851 0.09347 0.12380 Eigenvalues --- 0.14348 0.14908 0.15172 0.15894 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16014 0.16028 Eigenvalues --- 0.16062 0.16094 0.16389 0.16673 0.17350 Eigenvalues --- 0.18089 0.18462 0.19620 0.20878 0.21959 Eigenvalues --- 0.22484 0.22796 0.23140 0.23691 0.24030 Eigenvalues --- 0.24166 0.24478 0.24824 0.24962 0.25024 Eigenvalues --- 0.25358 0.25842 0.25976 0.26228 0.26714 Eigenvalues --- 0.27767 0.28357 0.29215 0.29967 0.31759 Eigenvalues --- 0.31969 0.32972 0.33518 0.34447 0.34471 Eigenvalues --- 0.34498 0.34553 0.34775 0.34879 0.35164 Eigenvalues --- 0.35399 0.35407 0.35439 0.35485 0.35510 Eigenvalues --- 0.35543 0.35616 0.35893 0.36071 0.36223 Eigenvalues --- 0.37360 0.41310 0.42066 0.42163 0.42327 Eigenvalues --- 0.42825 0.43339 0.44133 0.45740 0.46043 Eigenvalues --- 0.46524 0.46924 0.47170 0.47558 0.47632 Eigenvalues --- 0.47746 0.48563 0.49516 0.51622 0.52308 Eigenvalues --- 0.53011 0.55175 0.55505 0.56752 0.60996 Eigenvalues --- 0.63232 0.65050 1.25714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.73818582D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59086 0.40914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 -0.00000 -0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 -0.00000 0.00000 -0.00000 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 -0.00000 -0.00000 0.00000 -0.00000 2.45462 R11 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 0.00000 -0.00000 2.50145 R13 2.50270 -0.00000 0.00000 -0.00000 0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 0.00000 0.00000 -0.00000 0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 -0.00000 -0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 0.00000 -0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 0.00000 0.00000 -0.00000 0.00000 2.04204 R40 2.65265 0.00000 0.00000 -0.00000 0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R44 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61892 -0.00000 -0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65173 -0.00000 -0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64949 -0.00000 -0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 -0.00000 -0.00000 0.00000 -0.00000 2.69972 A1 1.56310 0.00000 0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 -0.00000 0.00000 0.00000 1.86981 A3 2.09787 -0.00000 0.00000 -0.00000 0.00000 2.09787 A4 1.91022 0.00000 -0.00000 0.00000 0.00000 1.91022 A5 2.27472 -0.00000 -0.00000 -0.00000 -0.00000 2.27472 A6 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A7 1.79355 0.00000 0.00000 -0.00000 0.00000 1.79355 A8 1.79174 0.00000 -0.00000 0.00000 0.00000 1.79174 A9 1.87348 -0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93158 -0.00000 -0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90834 0.00000 -0.00000 -0.00000 -0.00000 1.90834 A14 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A15 1.94243 -0.00000 -0.00000 0.00000 0.00000 1.94243 A16 1.97246 0.00000 0.00000 0.00000 0.00000 1.97246 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92004 0.00000 -0.00000 -0.00000 -0.00000 1.92004 A19 1.89897 0.00000 -0.00000 0.00000 -0.00000 1.89897 A20 1.87162 -0.00000 -0.00000 -0.00000 -0.00000 1.87162 A21 1.94723 0.00000 0.00000 -0.00000 0.00000 1.94723 A22 1.89202 -0.00000 0.00000 -0.00000 0.00000 1.89202 A23 1.87701 -0.00000 -0.00000 -0.00000 -0.00000 1.87701 A24 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A25 1.94520 0.00000 0.00000 0.00000 0.00000 1.94520 A26 1.90544 -0.00000 -0.00000 0.00000 0.00000 1.90544 A27 2.14826 -0.00000 -0.00000 0.00000 0.00000 2.14826 A28 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A29 2.02898 0.00000 -0.00000 0.00000 -0.00000 2.02898 A30 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A31 1.93090 0.00000 0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 0.00000 0.00000 -0.00000 0.00000 1.91974 A33 1.89940 -0.00000 -0.00000 0.00000 -0.00000 1.89940 A34 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A35 1.89062 -0.00000 -0.00000 0.00000 -0.00000 1.89062 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.407225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717869 2.564705 2 9 0 -3.568996 -1.136258 1.734970 3 9 0 -7.011158 -1.111543 -1.434113 4 8 0 -0.872856 0.284397 -1.260928 5 7 0 -2.126678 2.041243 0.724869 6 7 0 1.549209 -1.019193 0.232240 7 7 0 -1.818848 2.740862 -0.389622 8 7 0 -3.479270 3.763343 0.741568 9 7 0 8.655410 0.942023 -1.668809 10 6 0 -1.560502 -0.211987 -0.139696 11 6 0 -0.887457 -1.564350 0.258218 12 6 0 -1.435352 0.802075 1.022204 13 6 0 -3.037914 -0.458874 -0.475623 14 6 0 -0.806235 -2.517878 -0.937048 15 6 0 0.477594 -1.385489 0.868383 16 6 0 -3.968927 -0.904558 0.464188 17 6 0 -3.519234 -0.247325 -1.769997 18 6 0 2.651311 -0.970681 1.057262 19 6 0 -5.304494 -1.131196 0.174314 20 6 0 -4.851242 -0.460890 -2.112338 21 6 0 -3.117592 2.662605 1.383066 22 6 0 2.403742 -1.319050 2.362866 23 6 0 -5.722946 -0.899780 -1.127800 24 6 0 3.947361 -0.565844 0.493264 25 6 0 -2.660275 3.761319 -0.336043 26 6 0 5.116527 -0.541408 1.269724 27 6 0 4.027033 -0.191575 -0.856738 28 6 0 6.327428 -0.154867 0.719778 29 6 0 5.232998 0.196662 -1.418482 30 6 0 6.393163 0.217641 -0.631514 31 6 0 7.640011 0.616852 -1.203336 32 1 0 -1.528564 -2.012036 1.023578 33 1 0 -0.376929 1.026117 1.177609 34 1 0 -1.856337 0.404360 1.945418 35 1 0 -0.152230 -2.106320 -1.707175 36 1 0 -1.797647 -2.681892 -1.366945 37 1 0 -0.405868 -3.483739 -0.618097 38 1 0 -1.069506 1.239958 -1.319480 39 1 0 -2.815156 0.087543 -2.523264 40 1 0 -5.989611 -1.475652 0.939690 41 1 0 -5.211310 -0.293212 -3.121110 42 1 0 -3.531337 2.288410 2.309170 43 1 0 3.086902 -1.363071 3.198962 44 1 0 -2.673964 4.525982 -1.100703 45 1 0 5.087929 -0.828848 2.315447 46 1 0 3.125180 -0.209380 -1.458022 47 1 0 7.224516 -0.140407 1.329429 48 1 0 5.282712 0.484598 -2.463264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437247 0.000000 3 F 8.752679 4.678908 0.000000 4 O 4.613184 4.273504 6.297412 0.000000 5 N 5.079074 3.632781 6.201565 2.932911 0.000000 6 N 2.562356 5.335534 8.721534 3.129744 4.808440 7 N 5.934011 4.754889 6.549204 2.772777 1.351413 8 N 7.159802 5.000099 6.400964 4.786068 2.189843 9 N 9.352928 12.858502 15.802328 9.559639 11.099162 10 C 3.863229 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091069 6.369359 2.392882 3.841059 12 C 3.675540 2.969445 6.386316 2.407713 1.449785 13 C 5.018425 2.372260 4.139004 2.420048 2.919267 14 C 3.915010 4.084287 6.381686 2.821717 5.029028 15 C 1.750069 4.145839 7.839512 3.024269 4.306428 16 C 5.229859 1.352226 3.591875 3.738354 3.484189 17 C 6.259960 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259307 9.979484 4.401020 5.657857 19 C 6.536609 2.334015 2.345234 4.868597 4.523936 20 C 7.405398 4.111210 2.355541 4.136170 4.661937 21 C 5.962456 3.841739 6.110691 4.205402 1.342097 22 C 1.712112 6.008433 10.153839 5.141889 5.873611 23 C 7.497729 3.590386 1.340955 4.994334 5.001514 24 C 3.979284 7.639556 11.140094 5.199479 6.613961 25 C 7.076206 5.394546 6.624253 4.017371 2.090197 26 C 4.703063 8.718291 12.438510 6.554301 7.709148 27 C 4.976765 8.081400 11.091499 4.939517 6.734621 28 C 6.078092 9.996647 13.545197 7.480658 8.734691 29 C 6.294398 9.444365 12.313854 6.108516 7.884241 30 C 6.767270 10.328499 13.493951 7.293535 8.817765 31 C 8.191912 11.719593 14.754571 8.519551 10.056594 32 H 2.767319 2.331615 6.075358 3.304925 4.108046 33 H 3.275016 3.895614 7.443365 2.596643 2.072939 34 H 3.418423 2.313221 6.347548 3.355932 2.059663 35 H 4.383571 4.946076 6.936067 2.536526 5.197649 36 H 4.783603 3.892112 5.445292 3.108914 5.176094 37 H 3.819278 4.588351 7.065625 3.850994 5.940553 38 H 5.210557 4.606898 6.391081 0.977341 2.437013 39 H 6.470275 4.494276 4.497831 2.324817 3.852442 40 H 6.937960 2.570416 2.609804 5.841376 5.228475 41 H 8.361063 5.195136 2.599053 4.755638 5.454923 42 H 5.869756 3.472675 6.138485 4.881515 2.131706 43 H 2.446337 6.818775 11.113031 6.187443 6.700142 44 H 8.009452 6.395551 7.120680 4.610933 3.131479 45 H 4.434115 8.681809 12.669926 7.039938 7.925775 46 H 4.908622 7.474375 10.176434 4.033231 6.116562 47 H 6.776474 10.846938 14.533914 8.512217 9.621326 48 H 7.118123 9.930009 12.439697 6.275086 8.215010 6 7 8 9 10 6 N 0.000000 7 N 5.086112 0.000000 8 N 6.958281 2.254343 0.000000 9 N 7.613044 10.704309 12.689375 0.000000 10 C 3.234227 2.974647 4.501283 10.393978 0.000000 11 C 2.497041 4.452195 5.944362 10.052943 1.562117 12 C 3.584504 2.428831 3.609081 10.444358 1.547254 13 C 4.675118 3.425176 4.416273 11.837231 1.535104 14 C 3.026783 5.383253 7.029695 10.100947 2.553786 15 C 1.298927 4.887024 6.494870 8.873068 2.558743 16 C 5.524198 4.317513 4.701702 12.935742 2.577759 17 C 5.503985 3.704863 4.732337 12.233019 2.548678 18 C 1.377549 5.987599 7.752075 6.865792 4.443837 19 C 6.854864 5.240285 5.254496 14.232859 3.867948 20 C 6.839190 4.734382 5.279321 13.586557 3.844767 21 C 6.054673 2.198928 1.324370 12.283237 3.606468 22 C 2.315104 6.472198 7.941609 7.774974 4.817015 23 C 7.399204 5.388986 5.502121 14.505932 4.333053 24 C 2.454544 6.705442 8.599905 5.395735 5.555394 25 C 6.394998 1.323708 1.353515 11.737523 4.127375 26 C 3.745718 7.850232 9.627957 4.833140 6.832108 27 C 2.830271 6.556806 8.633687 4.833879 5.633393 28 C 4.880177 8.716526 10.560501 3.511127 7.934822 29 C 4.215861 7.567036 9.658708 3.511571 6.924877 30 C 5.073432 8.594316 10.579333 2.592002 7.980429 31 C 6.468028 9.728492 11.718425 1.163373 9.298803 32 H 3.329361 4.967036 6.102442 10.940235 2.143456 33 H 2.964291 2.734172 4.160176 9.470603 2.160796 34 H 4.069303 3.303493 3.919941 11.128727 2.194334 35 H 2.799656 5.292328 7.177638 9.320322 2.833499 36 H 4.064899 5.510160 6.986755 11.067532 2.768177 37 H 3.258740 6.387047 7.988410 10.138941 3.502342 38 H 3.790682 1.918036 4.052450 9.735749 1.934195 39 H 5.278764 3.547556 4.961016 11.534042 2.710216 40 H 7.585688 6.077938 5.812756 15.070703 4.730638 41 H 7.581334 5.308053 5.863095 13.997175 4.714216 42 H 6.408262 3.228129 2.153025 12.890070 4.016606 43 H 3.359195 7.333934 8.685247 7.747060 5.836950 44 H 7.096541 2.103214 2.150372 11.896312 4.961016 45 H 4.110780 8.231877 9.846939 5.633578 7.114062 46 H 2.448768 5.855665 8.014954 5.652752 4.867608 47 H 5.846810 9.645687 11.408588 3.494073 8.907300 48 H 4.844189 7.734524 9.889057 3.495066 7.260425 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071286 0.000000 15 C 1.505874 2.910062 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395946 3.816921 4.490681 17 C 3.574138 3.638706 1.397078 3.634498 4.922510 18 C 3.676111 4.454740 5.914301 4.280855 2.220988 19 C 4.439018 4.407574 2.451902 4.836564 5.829146 20 C 4.748552 4.805073 2.442744 4.687705 6.175441 21 C 4.909779 2.534112 3.633827 6.128842 5.438504 22 C 3.914295 4.586414 6.197462 4.757161 2.438839 23 C 5.073919 5.089429 2.798059 5.179641 6.532026 24 C 4.942441 5.578940 7.052960 5.334127 3.584943 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173927 6.692782 8.339541 6.622340 4.732150 27 C 5.223011 5.861349 7.080266 5.364571 4.123104 28 C 7.365748 7.827385 9.446218 7.695327 5.979722 29 C 6.585777 7.126736 8.350251 6.638738 5.508795 30 C 7.548148 8.022593 9.456595 7.707643 6.309808 31 C 8.922527 9.346098 10.756618 9.013130 7.720208 32 H 1.094174 2.815655 2.634018 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149214 2.577144 34 H 2.767886 1.089831 2.828911 4.236839 3.132220 35 H 2.167270 4.189829 3.543722 1.090961 2.747685 36 H 2.172211 4.239966 2.697133 1.092981 3.442974 37 H 2.164234 4.703044 4.012202 1.093120 2.718966 38 H 3.222796 2.410200 2.733633 3.786410 3.751431 39 H 3.765823 3.871014 2.130969 3.652405 4.951293 40 H 5.148228 5.092752 3.427750 5.610327 6.468227 41 H 5.633060 5.711791 3.427783 5.396661 7.033687 42 H 5.102966 2.873783 3.942855 6.408160 5.625383 43 H 4.948132 5.465978 7.199549 5.796264 3.498655 44 H 6.490795 4.461880 5.037060 7.289112 6.982486 45 H 6.362263 6.847305 8.599783 6.940657 4.864055 46 H 4.569757 5.288952 6.245885 4.588748 3.715522 47 H 8.305372 8.716420 10.424830 8.676534 6.876318 48 H 7.048095 7.575068 8.606606 6.958411 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647079 6.825852 0.000000 19 C 1.385328 2.783653 8.006260 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780708 4.309386 6.825478 4.542746 4.997960 22 C 6.662408 7.301424 1.373774 8.015108 8.567302 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923584 7.808575 1.470283 9.274598 9.176905 25 C 4.911552 4.343186 7.248867 5.584717 5.077658 26 C 9.128320 9.159844 2.511315 10.495020 10.526216 27 C 8.135635 7.601532 2.482541 9.435219 8.970664 28 C 10.326775 10.156982 3.780646 11.685563 11.535909 29 C 9.456878 8.770533 3.762593 10.739597 10.129447 30 C 10.480114 9.988391 4.273819 11.802708 11.361773 31 C 11.826359 11.206991 5.702428 13.134451 12.570569 32 H 2.737662 3.857594 4.307773 3.969229 4.824957 33 H 4.139918 4.492673 3.629314 5.471883 5.749297 34 H 2.893154 4.122405 4.795670 4.169476 5.116981 35 H 4.552606 3.846625 4.097759 5.571058 4.995228 36 H 3.350586 3.008892 5.347733 4.132568 3.848753 37 H 4.529780 4.636194 4.297514 5.491713 5.579580 38 H 4.023314 2.901058 4.937641 5.078278 4.221733 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656463 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713554 4.803093 7.100287 4.404021 5.371269 43 H 7.581157 8.341251 2.220493 8.922880 9.593641 44 H 5.797980 4.893556 7.951645 6.367810 5.534693 45 H 9.244432 9.545275 2.745952 10.615005 10.887046 46 H 7.382717 6.651842 2.670352 8.635605 8.007165 47 H 11.252809 11.182398 4.655924 12.621095 12.560748 48 H 9.802681 8.859491 4.629925 11.029802 10.184013 21 22 23 24 25 21 C 0.000000 22 C 6.877406 0.000000 23 C 5.077687 8.854580 0.000000 24 C 7.818451 2.538797 9.810923 0.000000 25 C 2.090848 7.664107 5.633177 7.941848 0.000000 26 C 8.836246 3.026366 11.107238 1.403722 9.031644 27 C 8.013035 3.777846 9.779424 1.403186 7.785666 28 C 9.878588 4.410258 12.213925 2.425888 9.860532 29 C 9.146687 4.959906 11.014508 2.426737 8.728242 30 C 10.024512 5.219503 12.177645 2.803734 9.726752 31 C 11.251693 6.624502 13.448959 4.232362 10.804433 32 H 4.950405 4.211526 4.843386 5.688450 6.038292 33 H 3.198678 3.825803 6.132201 4.658556 3.871194 34 H 2.647012 4.614399 5.108436 6.060772 4.137700 35 H 6.409805 4.870115 5.729249 4.901188 6.526828 36 H 6.153735 5.781046 4.317533 6.398683 6.581934 37 H 7.009681 4.633133 5.933630 5.357223 7.592942 38 H 3.677272 5.672005 5.125400 5.631688 3.139261 39 H 4.688477 7.286265 3.373036 7.433572 4.278382 40 H 5.056703 8.514595 2.162696 9.988516 6.335444 41 H 5.779975 9.440093 2.145456 9.849837 5.541083 42 H 1.081146 6.945633 5.174984 8.208240 3.150454 43 H 7.615726 1.080602 9.825931 2.949027 8.472643 44 H 3.136572 8.481969 6.223818 8.503491 1.081481 45 H 8.966055 2.728994 11.346189 2.165737 9.388008 46 H 7.435877 4.043640 8.881162 2.147222 7.106109 47 H 10.715360 5.069226 13.200432 3.408799 10.756689 48 H 9.492264 5.901961 11.172488 3.409934 8.851724 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810328 6.141199 8.078242 7.520687 8.394317 33 H 5.713464 5.001622 6.822956 6.236903 7.054127 34 H 7.069079 6.543796 8.293910 7.849690 8.644634 35 H 6.250654 4.675012 7.189176 5.864107 7.028515 36 H 7.703213 6.355225 8.761113 7.597282 8.719949 37 H 6.535902 5.526835 7.629455 6.781060 7.741267 38 H 6.938605 5.313956 7.798638 6.389040 7.563720 39 H 8.814416 7.047749 9.703758 8.124360 9.401531 40 H 11.150248 10.257152 12.389605 11.588985 12.596390 41 H 11.225205 9.512344 12.161992 10.593512 11.879514 42 H 9.158268 8.561674 10.280614 9.751121 10.556108 43 H 2.918299 4.324922 4.255247 5.325343 5.301185 44 H 9.591095 8.198672 10.307743 9.020202 10.049613 45 H 1.084885 3.405051 2.129969 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373035 3.252747 0.000000 34 H 10.007019 2.606951 1.778978 0.000000 35 H 8.269737 3.059444 4.264343 4.748571 0.000000 36 H 9.998893 2.497141 4.716198 4.527708 1.776072 37 H 9.049504 2.474157 4.854296 4.877784 1.774177 38 H 8.732551 4.034367 2.600162 3.460764 3.491315 39 H 10.551441 4.317828 4.530158 4.581356 3.545449 40 H 13.954847 4.493961 6.149606 4.650794 6.440392 41 H 13.025457 5.804775 6.602337 6.116548 5.557055 42 H 11.829236 4.915046 3.581076 2.547074 6.845658 43 H 6.635595 5.143537 4.668213 5.397295 5.925755 44 H 11.030409 6.969232 4.766144 5.189907 7.121403 45 H 4.580939 6.844475 5.882197 7.062617 6.728498 46 H 4.596871 5.573620 4.553874 6.064288 3.794981 47 H 2.676000 8.956168 7.691930 9.118010 8.215970 48 H 2.676148 8.048896 6.751350 8.391003 6.068206 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989153 4.821376 0.000000 39 H 3.168938 4.710455 2.413389 0.000000 40 H 4.934384 6.134925 6.056882 4.951040 0.000000 41 H 4.520618 6.287830 4.769803 2.498790 4.300467 42 H 6.420545 7.187151 4.508543 5.358092 4.699654 43 H 6.815101 5.591655 6.668418 8.347601 9.354148 44 H 7.265828 8.338632 3.663346 4.662976 7.153763 45 H 8.025268 6.770223 7.443565 9.311909 11.181367 46 H 5.509613 4.888272 4.440177 6.042392 9.509568 47 H 9.753409 8.555319 8.815493 10.755938 13.287134 48 H 7.833266 7.177206 6.498422 8.107819 11.936832 41 42 43 44 45 41 H 0.000000 42 H 6.242998 0.000000 43 H 10.485620 7.610922 0.000000 44 H 5.809027 4.167619 9.292773 0.000000 45 H 11.658361 9.165647 2.251689 10.029520 0.000000 46 H 8.501174 8.046111 4.797912 7.495425 4.298277 47 H 13.209103 11.070114 4.702117 11.209845 2.451772 48 H 10.543351 10.184170 6.347933 9.027627 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740246 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5490197930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2231 2080. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2406 719. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 2 cycles NFock= 2 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000003201 -0.000002297 2 9 0.000000340 -0.000002417 -0.000000769 3 9 -0.000000257 0.000001385 -0.000000099 4 8 -0.000000250 0.000001563 0.000000650 5 7 -0.000000125 -0.000000919 0.000003103 6 7 -0.000000059 -0.000000251 -0.000001507 7 7 -0.000000262 0.000000337 0.000003995 8 7 -0.000000223 -0.000001136 0.000005631 9 7 -0.000000369 0.000002573 -0.000000171 10 6 -0.000000076 0.000000042 0.000000120 11 6 0.000000170 -0.000000391 -0.000001670 12 6 0.000000138 -0.000001385 0.000001391 13 6 -0.000000149 0.000000385 0.000000029 14 6 -0.000000026 0.000001119 -0.000002930 15 6 0.000000166 -0.000001130 -0.000001678 16 6 0.000000255 -0.000000806 -0.000000375 17 6 -0.000000204 0.000002014 0.000000541 18 6 0.000000320 -0.000001217 -0.000001501 19 6 0.000000121 -0.000000558 -0.000000336 20 6 -0.000000309 0.000002399 0.000000318 21 6 0.000000241 -0.000002157 0.000004038 22 6 0.000000427 -0.000002918 -0.000001879 23 6 -0.000000147 0.000001077 -0.000000031 24 6 0.000000128 -0.000000414 -0.000001321 25 6 -0.000000098 0.000000225 0.000005150 26 6 0.000000325 -0.000001345 -0.000001404 27 6 -0.000000094 0.000001326 -0.000000912 28 6 0.000000153 -0.000000548 -0.000001283 29 6 -0.000000154 0.000002074 -0.000000472 30 6 -0.000000155 0.000001135 -0.000000737 31 6 -0.000000304 0.000001913 -0.000000388 32 1 0.000000315 -0.000001399 -0.000002195 33 1 0.000000121 -0.000001541 0.000001485 34 1 0.000000329 -0.000002585 0.000000928 35 1 -0.000000182 0.000002122 -0.000002530 36 1 -0.000000071 0.000001605 -0.000002973 37 1 0.000000088 0.000000736 -0.000004240 38 1 -0.000000281 0.000001563 0.000001863 39 1 -0.000000467 0.000003014 0.000000715 40 1 0.000000229 -0.000001562 -0.000000718 41 1 -0.000000539 0.000003639 0.000000636 42 1 0.000000270 -0.000003119 0.000003584 43 1 0.000000653 -0.000003902 -0.000002133 44 1 -0.000000468 0.000001255 0.000006314 45 1 0.000000433 -0.000002679 -0.000001796 46 1 -0.000000270 0.000001998 -0.000000689 47 1 0.000000221 -0.000001308 -0.000001302 48 1 -0.000000470 0.000003388 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000031 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 50 DE= -1.27D-11 DEPred=-1.41D-12 R= 9.05D+00 Trust test= 9.05D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00220 0.00268 0.00332 0.00485 Eigenvalues --- 0.00546 0.00988 0.01249 0.01397 0.01492 Eigenvalues --- 0.01798 0.01864 0.01902 0.02050 0.02065 Eigenvalues --- 0.02125 0.02133 0.02158 0.02169 0.02174 Eigenvalues --- 0.02181 0.02189 0.02203 0.02207 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02448 Eigenvalues --- 0.02469 0.02507 0.02928 0.03827 0.04738 Eigenvalues --- 0.04838 0.04916 0.05464 0.05591 0.05678 Eigenvalues --- 0.05830 0.05949 0.06006 0.06407 0.06784 Eigenvalues --- 0.07193 0.08011 0.08836 0.09349 0.12373 Eigenvalues --- 0.14210 0.14898 0.15102 0.15911 0.16000 Eigenvalues --- 0.16004 0.16005 0.16009 0.16015 0.16030 Eigenvalues --- 0.16062 0.16095 0.16389 0.16671 0.17367 Eigenvalues --- 0.18096 0.18510 0.19720 0.20766 0.21934 Eigenvalues --- 0.22476 0.22765 0.23070 0.23647 0.24041 Eigenvalues --- 0.24176 0.24479 0.24827 0.24961 0.25028 Eigenvalues --- 0.25371 0.25831 0.25997 0.26220 0.26715 Eigenvalues --- 0.27794 0.28390 0.29240 0.29957 0.31774 Eigenvalues --- 0.32021 0.32954 0.33523 0.34447 0.34470 Eigenvalues --- 0.34497 0.34555 0.34778 0.34875 0.35165 Eigenvalues --- 0.35397 0.35402 0.35444 0.35484 0.35512 Eigenvalues --- 0.35539 0.35613 0.35885 0.36068 0.36244 Eigenvalues --- 0.37387 0.41299 0.41995 0.42155 0.42330 Eigenvalues --- 0.42783 0.43364 0.44127 0.45740 0.46093 Eigenvalues --- 0.46518 0.46917 0.47153 0.47567 0.47644 Eigenvalues --- 0.47745 0.48581 0.49514 0.51657 0.52325 Eigenvalues --- 0.53033 0.55190 0.55553 0.56753 0.61044 Eigenvalues --- 0.63174 0.65106 1.25653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.04792038D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45334498D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 -0.00000 0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 -0.00000 0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 -0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 0.00000 0.00000 0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61891 -0.00000 0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 -0.00000 0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 -0.00000 0.00000 -0.00000 -0.00000 2.69972 A1 1.56310 0.00000 0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 2.09787 -0.00000 0.00000 -0.00000 -0.00000 2.09787 A4 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A5 2.27472 -0.00000 0.00000 -0.00000 -0.00000 2.27472 A6 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A7 1.79355 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79174 -0.00000 0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 0.00000 0.00000 -0.00000 -0.00000 1.87348 A10 1.90492 -0.00000 0.00000 -0.00000 -0.00000 1.90492 A11 1.93158 0.00000 0.00000 0.00000 0.00000 1.93158 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90834 -0.00000 0.00000 0.00000 0.00000 1.90834 A14 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A15 1.94243 0.00000 0.00000 0.00000 0.00000 1.94243 A16 1.97246 0.00000 0.00000 -0.00000 -0.00000 1.97246 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A19 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A20 1.87162 0.00000 0.00000 0.00000 0.00000 1.87162 A21 1.94723 0.00000 0.00000 0.00000 0.00000 1.94723 A22 1.89202 -0.00000 0.00000 -0.00000 -0.00000 1.89202 A23 1.87701 -0.00000 0.00000 0.00000 0.00000 1.87701 A24 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A25 1.94520 -0.00000 0.00000 -0.00000 -0.00000 1.94520 A26 1.90544 -0.00000 0.00000 -0.00000 -0.00000 1.90544 A27 2.14826 -0.00000 0.00000 -0.00000 -0.00000 2.14826 A28 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A29 2.02898 0.00000 0.00000 0.00000 0.00000 2.02898 A30 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A31 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A32 1.91974 0.00000 0.00000 0.00000 0.00000 1.91974 A33 1.89940 -0.00000 0.00000 -0.00000 -0.00000 1.89940 A34 1.89624 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.98163 -0.00000 0.00000 -0.00000 -0.00000 1.98163 A37 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A38 2.19310 -0.00000 0.00000 -0.00000 -0.00000 2.19310 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 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D47 1.13018 -0.00000 0.00000 0.00000 0.00000 1.13018 D48 -3.09864 -0.00000 0.00000 -0.00000 -0.00000 -3.09864 D49 0.04811 -0.00000 0.00000 -0.00000 -0.00000 0.04811 D50 1.12437 -0.00000 0.00000 -0.00000 -0.00000 1.12437 D51 -2.01206 -0.00000 0.00000 -0.00000 -0.00000 -2.01206 D52 -0.98839 -0.00000 0.00000 -0.00000 -0.00000 -0.98839 D53 2.15837 -0.00000 0.00000 -0.00000 -0.00000 2.15837 D54 1.12776 0.00000 0.00000 -0.00000 -0.00000 1.12776 D55 -0.97538 0.00000 0.00000 -0.00000 -0.00000 -0.97538 D56 -3.06341 0.00000 0.00000 -0.00000 -0.00000 -3.06341 D57 -1.07221 -0.00000 0.00000 -0.00000 -0.00000 -1.07221 D58 3.10784 -0.00000 0.00000 -0.00000 -0.00000 3.10784 D59 1.01980 -0.00000 0.00000 -0.00000 -0.00000 1.01980 D60 -3.11775 0.00000 0.00000 -0.00000 -0.00000 -3.11775 D61 1.06229 0.00000 0.00000 -0.00000 -0.00000 1.06229 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.93079 -0.00000 0.00000 -0.00000 -0.00000 1.93079 D64 -1.24225 -0.00000 0.00000 -0.00000 -0.00000 -1.24225 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0.00000 0.00000 -3.13983 D102 0.00461 -0.00000 0.00000 0.00000 0.00000 0.00462 D103 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D104 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D105 3.14021 0.00000 0.00000 -0.00000 -0.00000 3.14021 D106 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D107 -0.00090 0.00000 0.00000 -0.00000 -0.00000 -0.00090 D108 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D109 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D110 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D111 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D112 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D113 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D114 -3.14093 -0.00000 0.00000 0.00000 0.00000 -3.14093 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D120 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D121 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D122 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.018799D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717857 2.564710 2 9 0 -3.568998 -1.136259 1.734969 3 9 0 -7.011155 -1.111550 -1.434120 4 8 0 -0.872855 0.284400 -1.260924 5 7 0 -2.126683 2.041244 0.724870 6 7 0 1.549210 -1.019191 0.232242 7 7 0 -1.818851 2.740864 -0.389621 8 7 0 -3.479279 3.763342 0.741565 9 7 0 8.655413 0.942012 -1.668815 10 6 0 -1.560502 -0.211985 -0.139693 11 6 0 -0.887456 -1.564347 0.258223 12 6 0 -1.435356 0.802078 1.022206 13 6 0 -3.037913 -0.458874 -0.475623 14 6 0 -0.806233 -2.517876 -0.937043 15 6 0 0.477595 -1.385484 0.868387 16 6 0 -3.968927 -0.904560 0.464187 17 6 0 -3.519232 -0.247325 -1.769997 18 6 0 2.651312 -0.970676 1.057263 19 6 0 -5.304493 -1.131200 0.174310 20 6 0 -4.851238 -0.460893 -2.112341 21 6 0 -3.117601 2.662604 1.383063 22 6 0 2.403743 -1.319040 2.362869 23 6 0 -5.722944 -0.899785 -1.127804 24 6 0 3.947362 -0.565843 0.493264 25 6 0 -2.660281 3.761320 -0.336043 26 6 0 5.116532 -0.541423 1.269719 27 6 0 4.027031 -0.191563 -0.856735 28 6 0 6.327434 -0.154885 0.719771 29 6 0 5.232997 0.196672 -1.418480 30 6 0 6.393165 0.217636 -0.631517 31 6 0 7.640013 0.616843 -1.203341 32 1 0 -1.528563 -2.012033 1.023583 33 1 0 -0.376933 1.026121 1.177613 34 1 0 -1.856342 0.404362 1.945420 35 1 0 -0.152229 -2.106318 -1.707170 36 1 0 -1.797644 -2.681892 -1.366939 37 1 0 -0.405864 -3.483736 -0.618090 38 1 0 -1.069506 1.239960 -1.319476 39 1 0 -2.815153 0.087545 -2.523263 40 1 0 -5.989611 -1.475658 0.939685 41 1 0 -5.211306 -0.293215 -3.121113 42 1 0 -3.531348 2.288408 2.309167 43 1 0 3.086903 -1.363057 3.198965 44 1 0 -2.673970 4.525982 -1.100703 45 1 0 5.087936 -0.828875 2.315439 46 1 0 3.125176 -0.209356 -1.458015 47 1 0 7.224524 -0.140437 1.329418 48 1 0 5.282708 0.484617 -2.463260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437249 0.000000 3 F 8.752681 4.678908 0.000000 4 O 4.613181 4.273503 6.297412 0.000000 5 N 5.079071 3.632781 6.201565 2.932911 0.000000 6 N 2.562356 5.335536 8.721533 3.129743 4.808445 7 N 5.934007 4.754890 6.549205 2.772778 1.351413 8 N 7.159799 5.000099 6.400962 4.786068 2.189843 9 N 9.352927 12.858505 15.802327 9.559640 11.099173 10 C 3.863228 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091068 6.369359 2.392882 3.841059 12 C 3.675538 2.969445 6.386316 2.407713 1.449785 13 C 5.018425 2.372260 4.139004 2.420048 2.919266 14 C 3.915011 4.084284 6.381684 2.821718 5.029028 15 C 1.750068 4.145840 7.839512 3.024267 4.306429 16 C 5.229860 1.352226 3.591875 3.738354 3.484190 17 C 6.259960 3.616278 3.612925 2.746852 3.660752 18 C 2.538076 6.259309 9.979484 4.401019 5.657861 19 C 6.536611 2.334015 2.345235 4.868597 4.523936 20 C 7.405399 4.111210 2.355541 4.136170 4.661937 21 C 5.962454 3.841739 6.110689 4.205402 1.342096 22 C 1.712112 6.008435 10.153840 5.141886 5.873612 23 C 7.497730 3.590386 1.340955 4.994334 5.001514 24 C 3.979284 7.639560 11.140094 5.199479 6.613968 25 C 7.076202 5.394547 6.624253 4.017371 2.090197 26 C 4.703063 8.718297 12.438512 6.554303 7.709163 27 C 4.976765 8.081401 11.091497 4.939514 6.734620 28 C 6.078092 9.996653 13.545198 7.480661 8.734707 29 C 6.294398 9.444366 12.313851 6.108514 7.884243 30 C 6.767270 10.328503 13.493950 7.293535 8.817775 31 C 8.191912 11.719597 14.754570 8.519552 10.056604 32 H 2.767319 2.331614 6.075359 3.304925 4.108045 33 H 3.275012 3.895614 7.443365 2.596642 2.072939 34 H 3.418422 2.313221 6.347548 3.355932 2.059663 35 H 4.383572 4.946073 6.936063 2.536527 5.197650 36 H 4.783604 3.892108 5.445289 3.108917 5.176094 37 H 3.819281 4.588349 7.065623 3.850995 5.940553 38 H 5.210553 4.606898 6.391082 0.977341 2.437013 39 H 6.470275 4.494276 4.497831 2.324817 3.852441 40 H 6.937962 2.570416 2.609804 5.841376 5.228476 41 H 8.361063 5.195135 2.599053 4.755638 5.454923 42 H 5.869756 3.472674 6.138482 4.881514 2.131706 43 H 2.446337 6.818778 11.113033 6.187440 6.700142 44 H 8.009448 6.395552 7.120682 4.610933 3.131479 45 H 4.434115 8.681816 12.669929 7.039942 7.925795 46 H 4.908622 7.474373 10.176429 4.033223 6.116552 47 H 6.776474 10.846946 14.533917 8.512221 9.621346 48 H 7.118123 9.930008 12.439692 6.275082 8.215007 6 7 8 9 10 6 N 0.000000 7 N 5.086115 0.000000 8 N 6.958285 2.254343 0.000000 9 N 7.613044 10.704318 12.689389 0.000000 10 C 3.234228 2.974648 4.501283 10.393981 0.000000 11 C 2.497041 4.452195 5.944362 10.052942 1.562117 12 C 3.584508 2.428830 3.609081 10.444367 1.547254 13 C 4.675118 3.425177 4.416272 11.837232 1.535104 14 C 3.026781 5.383254 7.029694 10.100944 2.553786 15 C 1.298927 4.887023 6.494870 8.873068 2.558743 16 C 5.524199 4.317514 4.701701 12.935744 2.577758 17 C 5.503984 3.704863 4.732335 12.233018 2.548678 18 C 1.377549 5.987601 7.752080 6.865792 4.443838 19 C 6.854864 5.240287 5.254496 14.232860 3.867948 20 C 6.839189 4.734383 5.279319 13.586555 3.844767 21 C 6.054678 2.198928 1.324370 12.283250 3.606467 22 C 2.315104 6.472197 7.941611 7.774973 4.817015 23 C 7.399203 5.388987 5.502120 14.505931 4.333053 24 C 2.454545 6.705447 8.599913 5.395735 5.555396 25 C 6.395002 1.323708 1.353515 11.737534 4.127375 26 C 3.745718 7.850246 9.627976 4.833139 6.832112 27 C 2.830271 6.556803 8.633686 4.833878 5.633391 28 C 4.880177 8.716540 10.560521 3.511127 7.934827 29 C 4.215861 7.567036 9.658710 3.511571 6.924877 30 C 5.073433 8.594324 10.579345 2.592001 7.980432 31 C 6.468028 9.728501 11.718438 1.163373 9.298806 32 H 3.329361 4.967036 6.102440 10.940235 2.143456 33 H 2.964297 2.734171 4.160176 9.470613 2.160796 34 H 4.069308 3.303493 3.919941 11.128736 2.194334 35 H 2.799654 5.292329 7.177637 9.320319 2.833498 36 H 4.064898 5.510162 6.986753 11.067530 2.768178 37 H 3.258737 6.387048 7.988409 10.138935 3.502343 38 H 3.790682 1.918036 4.052450 9.735751 1.934195 39 H 5.278763 3.547556 4.961013 11.534040 2.710216 40 H 7.585688 6.077940 5.812756 15.070704 4.730638 41 H 7.581333 5.308054 5.863092 13.997172 4.714215 42 H 6.408268 3.228129 2.153025 12.890084 4.016605 43 H 3.359195 7.333931 8.685248 7.747059 5.836950 44 H 7.096544 2.103215 2.150372 11.896323 4.961017 45 H 4.110780 8.231895 9.846965 5.633578 7.114068 46 H 2.448769 5.855653 8.014943 5.652752 4.867603 47 H 5.846810 9.645705 11.408614 3.494073 8.907306 48 H 4.844190 7.734519 9.889053 3.495066 7.260423 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071285 0.000000 15 C 1.505874 2.910063 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816918 4.490681 17 C 3.574138 3.638706 1.397078 3.634498 4.922509 18 C 3.676111 4.454744 5.914302 4.280854 2.220988 19 C 4.439018 4.407575 2.451902 4.836561 5.829146 20 C 4.748553 4.805073 2.442744 4.687704 6.175441 21 C 4.909778 2.534112 3.633826 6.128841 5.438505 22 C 3.914295 4.586415 6.197462 4.757161 2.438840 23 C 5.073919 5.089429 2.798059 5.179638 6.532026 24 C 4.942441 5.578947 7.052961 5.334124 3.584943 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173926 6.692794 8.339545 6.622335 4.732150 27 C 5.223012 5.861350 7.080264 5.364572 4.123105 28 C 7.365748 7.827398 9.446221 7.695321 5.979722 29 C 6.585777 7.126738 8.350249 6.638739 5.508795 30 C 7.548148 8.022601 9.456596 7.707640 6.309808 31 C 8.922527 9.346106 10.756619 9.013127 7.720208 32 H 1.094174 2.815654 2.634019 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149216 2.577145 34 H 2.767886 1.089831 2.828911 4.236838 3.132221 35 H 2.167270 4.189830 3.543720 1.090961 2.747685 36 H 2.172211 4.239966 2.697131 1.092981 3.442974 37 H 2.164234 4.703044 4.012202 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786411 3.751430 39 H 3.765823 3.871014 2.130968 3.652406 4.951292 40 H 5.148227 5.092752 3.427750 5.610324 6.468228 41 H 5.633060 5.711791 3.427783 5.396660 7.033687 42 H 5.102965 2.873783 3.942853 6.408159 5.625384 43 H 4.948132 5.465978 7.199550 5.796265 3.498655 44 H 6.490795 4.461880 5.037060 7.289113 6.982486 45 H 6.362261 6.847321 8.599788 6.940649 4.864054 46 H 4.569758 5.288946 6.245880 4.588753 3.715523 47 H 8.305371 8.716435 10.424835 8.676527 6.876317 48 H 7.048095 7.575067 8.606603 6.958413 6.138914 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647080 6.825852 0.000000 19 C 1.385328 2.783653 8.006261 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780707 4.309383 6.825483 4.542745 4.997957 22 C 6.662410 7.301424 1.373774 8.015110 8.567302 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923585 7.808574 1.470283 9.274599 9.176904 25 C 4.911553 4.343185 7.248870 5.584718 5.077658 26 C 9.128325 9.159846 2.511315 10.495024 10.526217 27 C 8.135634 7.601529 2.482541 9.435217 8.970661 28 C 10.326779 10.156983 3.780646 11.685566 11.535909 29 C 9.456878 8.770530 3.762593 10.739596 10.129444 30 C 10.480116 9.988390 4.273819 11.802709 11.361771 31 C 11.826360 11.206990 5.702428 13.134452 12.570567 32 H 2.737663 3.857596 4.307773 3.969230 4.824958 33 H 4.139918 4.492673 3.629319 5.471883 5.749296 34 H 2.893154 4.122405 4.795675 4.169476 5.116981 35 H 4.552603 3.846623 4.097758 5.571054 4.995225 36 H 3.350582 3.008892 5.347732 4.132564 3.848752 37 H 4.529778 4.636194 4.297512 5.491711 5.579580 38 H 4.023314 2.901059 4.937641 5.078279 4.221734 39 H 3.352659 1.084100 6.619837 3.867694 2.148321 40 H 2.153002 3.867034 8.656465 1.083437 3.411818 41 H 3.843387 2.165810 8.929644 3.401576 1.084153 42 H 3.713552 4.803089 7.100294 4.404018 5.371265 43 H 7.581159 8.341251 2.220493 8.922883 9.593641 44 H 5.797981 4.893556 7.951648 6.367812 5.534693 45 H 9.244438 9.545278 2.745952 10.615010 10.887049 46 H 7.382713 6.651836 2.670353 8.635601 8.007159 47 H 11.252815 11.182401 4.655924 12.621100 12.560749 48 H 9.802678 8.859486 4.629925 11.029800 10.184008 21 22 23 24 25 21 C 0.000000 22 C 6.877408 0.000000 23 C 5.077685 8.854582 0.000000 24 C 7.818460 2.538797 9.810923 0.000000 25 C 2.090848 7.664106 5.633177 7.941854 0.000000 26 C 8.836265 3.026366 11.107240 1.403722 9.031660 27 C 8.013035 3.777846 9.779421 1.403186 7.785663 28 C 9.878607 4.410259 12.213927 2.425888 9.860548 29 C 9.146690 4.959906 11.014506 2.426737 8.728243 30 C 10.024523 5.219503 12.177645 2.803734 9.726761 31 C 11.251706 6.624502 13.448959 4.232362 10.804444 32 H 4.950403 4.211526 4.843387 5.688449 6.038292 33 H 3.198678 3.825804 6.132201 4.658564 3.871194 34 H 2.647012 4.614402 5.108436 6.060779 4.137700 35 H 6.409804 4.870115 5.729245 4.901186 6.526828 36 H 6.153733 5.781046 4.317530 6.398681 6.581935 37 H 7.009680 4.633133 5.933628 5.357218 7.592943 38 H 3.677271 5.672003 5.125401 5.631689 3.139261 39 H 4.688474 7.286264 3.373036 7.433570 4.278381 40 H 5.056703 8.514598 2.162696 9.988518 6.335445 41 H 5.779972 9.440093 2.145456 9.849835 5.541082 42 H 1.081146 6.945637 5.174981 8.208250 3.150455 43 H 7.615728 1.080602 9.825933 2.949027 8.472641 44 H 3.136572 8.481968 6.223819 8.503497 1.081481 45 H 8.966080 2.728994 11.346192 2.165737 9.388030 46 H 7.435868 4.043640 8.881157 2.147223 7.106096 47 H 10.715384 5.069226 13.200435 3.408799 10.756711 48 H 9.492261 5.901961 11.172484 3.409934 8.851718 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810327 6.141200 8.078241 7.520687 8.394317 33 H 5.713479 5.001623 6.822971 6.236907 7.054136 34 H 7.069092 6.543797 8.293923 7.849693 8.644642 35 H 6.250649 4.675013 7.189170 5.864108 7.028512 36 H 7.703208 6.355226 8.761108 7.597282 8.719947 37 H 6.535892 5.526836 7.629445 6.781060 7.741262 38 H 6.938611 5.313952 7.798643 6.389037 7.563722 39 H 8.814417 7.047745 9.703759 8.124356 9.401529 40 H 11.150252 10.257151 12.389608 11.588984 12.596391 41 H 11.225206 9.512340 12.161991 10.593507 11.879512 42 H 9.158287 8.561676 10.280634 9.751126 10.556121 43 H 2.918299 4.324921 4.255247 5.325343 5.301184 44 H 9.591111 8.198669 10.307759 9.020201 10.049623 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.373045 3.252746 0.000000 34 H 10.007028 2.606950 1.778978 0.000000 35 H 8.269734 3.059444 4.264345 4.748571 0.000000 36 H 9.998890 2.497141 4.716198 4.527707 1.776072 37 H 9.049498 2.474157 4.854297 4.877784 1.774177 38 H 8.732554 4.034367 2.600161 3.460763 3.491315 39 H 10.551439 4.317830 4.530157 4.581356 3.545448 40 H 13.954848 4.493961 6.149607 4.650795 6.440388 41 H 13.025454 5.804777 6.602337 6.116548 5.557052 42 H 11.829250 4.915045 3.581077 2.547074 6.845657 43 H 6.635594 5.143538 4.668212 5.397297 5.925756 44 H 11.030419 6.969232 4.766144 5.189907 7.121403 45 H 4.580939 6.844473 5.882216 7.062633 6.728490 46 H 4.596871 5.573621 4.553868 6.064284 3.794987 47 H 2.675999 8.956167 7.691947 9.118026 8.215963 48 H 2.676148 8.048897 6.751350 8.391004 6.068209 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989156 4.821376 0.000000 39 H 3.168941 4.710456 2.413389 0.000000 40 H 4.934379 6.134922 6.056883 4.951040 0.000000 41 H 4.520618 6.287831 4.769803 2.498790 4.300467 42 H 6.420542 7.187150 4.508543 5.358088 4.699652 43 H 6.815102 5.591656 6.668414 8.347599 9.354151 44 H 7.265829 8.338633 3.663346 4.662975 7.153765 45 H 8.025260 6.770209 7.443573 9.311911 11.181372 46 H 5.509618 4.888280 4.440165 6.042384 9.509565 47 H 9.753402 8.555306 8.815502 10.755940 13.287139 48 H 7.833268 7.177209 6.498416 8.107813 11.936829 41 42 43 44 45 41 H 0.000000 42 H 6.242994 0.000000 43 H 10.485620 7.610925 0.000000 44 H 5.809027 4.167619 9.292771 0.000000 45 H 11.658362 9.165673 2.251689 10.029541 0.000000 46 H 8.501167 8.046104 4.797912 7.495411 4.298277 47 H 13.209104 11.070139 4.702118 11.209868 2.451772 48 H 10.543345 10.184169 6.347933 9.027620 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740247 0.0623677 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5489400332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1451 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1451 724. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 3 cycles NFock= 3 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 0.000000525 -0.000003266 -0.000002105 2 9 0.000000372 -0.000002433 -0.000000660 3 9 -0.000000126 0.000001409 -0.000000061 4 8 -0.000000215 0.000001500 0.000000605 5 7 0.000000050 -0.000001169 0.000003122 6 7 0.000000239 -0.000000207 -0.000001426 7 7 -0.000000191 0.000000415 0.000003786 8 7 -0.000000005 -0.000001209 0.000005467 9 7 -0.000000284 0.000002605 -0.000000210 10 6 0.000000021 0.000000076 0.000000108 11 6 0.000000093 -0.000000401 -0.000001752 12 6 0.000000136 -0.000001441 0.000001390 13 6 0.000000004 0.000000428 0.000000072 14 6 -0.000000017 0.000001111 -0.000002948 15 6 0.000000299 -0.000001087 -0.000001714 16 6 0.000000029 -0.000000868 -0.000000300 17 6 -0.000000357 0.000002023 0.000000315 18 6 0.000000174 -0.000001212 -0.000001605 19 6 0.000000076 -0.000000536 -0.000000437 20 6 -0.000000365 0.000002365 0.000000405 21 6 -0.000000014 -0.000001797 0.000004008 22 6 0.000000489 -0.000002874 -0.000002057 23 6 -0.000000148 0.000001086 -0.000000044 24 6 0.000000089 -0.000000444 -0.000001260 25 6 -0.000000361 0.000000273 0.000005434 26 6 0.000000216 -0.000001345 -0.000001467 27 6 -0.000000153 0.000001283 -0.000000814 28 6 0.000000130 -0.000000577 -0.000001167 29 6 -0.000000254 0.000002065 -0.000000524 30 6 -0.000000048 0.000001168 -0.000000747 31 6 -0.000000382 0.000001888 -0.000000354 32 1 0.000000269 -0.000001419 -0.000002154 33 1 0.000000168 -0.000001536 0.000001479 34 1 0.000000301 -0.000002603 0.000000969 35 1 -0.000000173 0.000002139 -0.000002524 36 1 -0.000000097 0.000001607 -0.000002973 37 1 0.000000088 0.000000739 -0.000004223 38 1 -0.000000319 0.000001601 0.000001893 39 1 -0.000000428 0.000003016 0.000000707 40 1 0.000000252 -0.000001549 -0.000000723 41 1 -0.000000516 0.000003638 0.000000653 42 1 0.000000274 -0.000003169 0.000003650 43 1 0.000000598 -0.000003917 -0.000002149 44 1 -0.000000442 0.000001190 0.000006331 45 1 0.000000472 -0.000002656 -0.000001825 46 1 -0.000000231 0.000001991 -0.000000674 47 1 0.000000226 -0.000001296 -0.000001302 48 1 -0.000000462 0.000003396 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006331 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000027 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 51 Trust test= 0.00D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00230 0.00268 0.00329 0.00496 Eigenvalues --- 0.00552 0.00988 0.01235 0.01400 0.01492 Eigenvalues --- 0.01798 0.01868 0.01905 0.02050 0.02064 Eigenvalues --- 0.02125 0.02133 0.02159 0.02169 0.02174 Eigenvalues --- 0.02181 0.02189 0.02203 0.02207 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02457 Eigenvalues --- 0.02473 0.02507 0.02923 0.03832 0.04745 Eigenvalues --- 0.04842 0.04928 0.05469 0.05591 0.05678 Eigenvalues --- 0.05836 0.05951 0.06015 0.06420 0.06783 Eigenvalues --- 0.07214 0.08053 0.08806 0.09345 0.12425 Eigenvalues --- 0.13852 0.14910 0.15353 0.15916 0.16001 Eigenvalues --- 0.16004 0.16005 0.16010 0.16015 0.16030 Eigenvalues --- 0.16057 0.16096 0.16396 0.16655 0.17370 Eigenvalues --- 0.18134 0.18528 0.19873 0.20612 0.21919 Eigenvalues --- 0.22470 0.22779 0.23207 0.23756 0.24002 Eigenvalues --- 0.24178 0.24474 0.24835 0.24961 0.25029 Eigenvalues --- 0.25397 0.25844 0.26022 0.26251 0.26732 Eigenvalues --- 0.27783 0.28401 0.29212 0.29832 0.31712 Eigenvalues --- 0.32044 0.32987 0.33526 0.34445 0.34480 Eigenvalues --- 0.34498 0.34550 0.34783 0.34897 0.35172 Eigenvalues --- 0.35401 0.35410 0.35462 0.35480 0.35514 Eigenvalues --- 0.35530 0.35610 0.35888 0.36078 0.36245 Eigenvalues --- 0.37407 0.41304 0.41869 0.42101 0.42424 Eigenvalues --- 0.42793 0.43369 0.44141 0.45633 0.45981 Eigenvalues --- 0.46525 0.46923 0.47229 0.47549 0.47638 Eigenvalues --- 0.47757 0.48584 0.49520 0.51781 0.52305 Eigenvalues --- 0.53049 0.55116 0.55600 0.56777 0.61086 Eigenvalues --- 0.63037 0.65123 1.25940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.67967843D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06256 0.93744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 -0.00000 0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 0.00000 0.00000 -0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R5 2.65667 0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53619 0.00000 0.00000 -0.00000 0.00000 2.53619 R10 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 0.00000 0.00000 2.60319 R12 2.50145 0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 -0.00000 -0.00000 0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 0.00000 0.00000 -0.00000 0.00000 2.19846 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 0.00000 0.00000 -0.00000 0.00000 2.84569 R21 2.06769 0.00000 0.00000 -0.00000 0.00000 2.06769 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05948 0.00000 0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 -0.00000 0.00000 2.64009 R26 2.06162 0.00000 0.00000 -0.00000 0.00000 2.06162 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 0.00000 -0.00000 2.63008 R31 2.04865 0.00000 0.00000 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0.00000 2.11076 A73 2.07375 -0.00000 -0.00000 0.00000 0.00000 2.07375 A74 2.09867 0.00000 -0.00000 0.00000 -0.00000 2.09867 A75 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A76 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A77 2.09318 0.00000 -0.00000 0.00000 0.00000 2.09318 A78 2.09063 -0.00000 -0.00000 0.00000 -0.00000 2.09063 A79 2.09970 -0.00000 0.00000 -0.00000 -0.00000 2.09970 A80 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A81 2.09184 -0.00000 -0.00000 0.00000 -0.00000 2.09184 A82 2.09498 -0.00000 0.00000 -0.00000 0.00000 2.09498 A83 2.09637 0.00000 0.00000 -0.00000 0.00000 2.09637 A84 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 A85 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D1 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D2 3.12066 0.00000 0.00000 -0.00000 0.00000 3.12066 D3 -0.00377 -0.00000 0.00000 -0.00000 0.00000 -0.00377 D4 3.13862 -0.00000 0.00000 0.00000 0.00000 3.13862 D5 -2.80360 0.00000 -0.00000 0.00000 -0.00000 -2.80360 D6 -0.72433 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0.00000 0.00000 -0.00000 0.00000 0.00212 D80 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D81 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D82 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D83 3.13227 0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00793 -0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D86 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D87 3.14137 -0.00000 -0.00000 0.00000 0.00000 3.14137 D88 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D89 -3.10202 -0.00000 -0.00001 0.00000 -0.00001 -3.10204 D90 0.04006 -0.00000 -0.00001 0.00000 -0.00001 0.04005 D91 0.04001 -0.00000 -0.00001 0.00000 -0.00001 0.03999 D92 -3.10109 -0.00000 -0.00001 -0.00000 -0.00001 -3.10111 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D94 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00168 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00230 D99 -0.00212 -0.00000 -0.00000 0.00000 0.00000 -0.00212 D100 3.13792 -0.00000 -0.00000 0.00000 -0.00000 3.13792 D101 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D102 0.00462 0.00000 -0.00000 -0.00000 -0.00000 0.00461 D103 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D104 -3.13747 -0.00000 -0.00000 0.00000 -0.00000 -3.13747 D105 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14022 D106 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D107 -0.00090 -0.00000 0.00000 0.00000 0.00000 -0.00090 D108 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D109 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D110 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D111 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13802 D112 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 D113 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D114 -3.14093 -0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D115 3.14029 -0.00000 -0.00000 0.00000 0.00000 3.14029 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D118 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D120 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D121 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.000017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717858 2.564708 2 9 0 -3.568997 -1.136262 1.734967 3 9 0 -7.011155 -1.111548 -1.434121 4 8 0 -0.872855 0.284402 -1.260924 5 7 0 -2.126684 2.041244 0.724873 6 7 0 1.549211 -1.019190 0.232240 7 7 0 -1.818852 2.740865 -0.389616 8 7 0 -3.479280 3.763340 0.741572 9 7 0 8.655415 0.942008 -1.668815 10 6 0 -1.560503 -0.211985 -0.139694 11 6 0 -0.887456 -1.564347 0.258220 12 6 0 -1.435356 0.802077 1.022207 13 6 0 -3.037913 -0.458874 -0.475623 14 6 0 -0.806233 -2.517874 -0.937047 15 6 0 0.477595 -1.385484 0.868385 16 6 0 -3.968927 -0.904560 0.464186 17 6 0 -3.519232 -0.247323 -1.769997 18 6 0 2.651312 -0.970677 1.057262 19 6 0 -5.304493 -1.131200 0.174309 20 6 0 -4.851239 -0.460890 -2.112341 21 6 0 -3.117601 2.662602 1.383068 22 6 0 2.403743 -1.319042 2.362868 23 6 0 -5.722944 -0.899783 -1.127804 24 6 0 3.947363 -0.565843 0.493263 25 6 0 -2.660282 3.761321 -0.336037 26 6 0 5.116529 -0.541408 1.269722 27 6 0 4.027035 -0.191578 -0.856740 28 6 0 6.327431 -0.154870 0.719775 29 6 0 5.233001 0.196655 -1.418485 30 6 0 6.393166 0.217634 -0.631518 31 6 0 7.640015 0.616840 -1.203341 32 1 0 -1.528562 -2.012034 1.023580 33 1 0 -0.376934 1.026120 1.177614 34 1 0 -1.856342 0.404359 1.945421 35 1 0 -0.152229 -2.106315 -1.707173 36 1 0 -1.797644 -2.681889 -1.366943 37 1 0 -0.405864 -3.483734 -0.618096 38 1 0 -1.069507 1.239963 -1.319475 39 1 0 -2.815154 0.087548 -2.523263 40 1 0 -5.989611 -1.475660 0.939684 41 1 0 -5.211306 -0.293210 -3.121113 42 1 0 -3.531348 2.288404 2.309171 43 1 0 3.086903 -1.363060 3.198964 44 1 0 -2.673971 4.525984 -1.100696 45 1 0 5.087930 -0.828845 2.315446 46 1 0 3.125182 -0.209383 -1.458024 47 1 0 7.224519 -0.140411 1.329426 48 1 0 5.282716 0.484588 -2.463268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437248 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613181 4.273503 6.297412 0.000000 5 N 5.079070 3.632781 6.201565 2.932911 0.000000 6 N 2.562356 5.335536 8.721533 3.129744 4.808445 7 N 5.934006 4.754890 6.549205 2.772778 1.351413 8 N 7.159798 5.000098 6.400962 4.786068 2.189843 9 N 9.352927 12.858506 15.802328 9.559642 11.099176 10 C 3.863227 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091068 6.369359 2.392882 3.841059 12 C 3.675537 2.969445 6.386316 2.407713 1.449785 13 C 5.018424 2.372260 4.139004 2.420048 2.919266 14 C 3.915011 4.084285 6.381684 2.821718 5.029028 15 C 1.750069 4.145840 7.839512 3.024267 4.306429 16 C 5.229859 1.352226 3.591875 3.738354 3.484189 17 C 6.259960 3.616278 3.612925 2.746852 3.660752 18 C 2.538076 6.259309 9.979484 4.401019 5.657861 19 C 6.536610 2.334015 2.345235 4.868597 4.523936 20 C 7.405398 4.111210 2.355541 4.136170 4.661936 21 C 5.962452 3.841738 6.110689 4.205402 1.342096 22 C 1.712112 6.008435 10.153840 5.141886 5.873611 23 C 7.497730 3.590386 1.340955 4.994335 5.001514 24 C 3.979285 7.639560 11.140094 5.199480 6.613969 25 C 7.076201 5.394547 6.624253 4.017371 2.090197 26 C 4.703062 8.718295 12.438510 6.554301 7.709156 27 C 4.976765 8.081404 11.091499 4.939519 6.734631 28 C 6.078092 9.996651 13.545197 7.480659 8.734701 29 C 6.294398 9.444369 12.313854 6.108519 7.884253 30 C 6.767270 10.328504 13.493951 7.293537 8.817777 31 C 8.191912 11.719598 14.754571 8.519554 10.056607 32 H 2.767319 2.331614 6.075359 3.304925 4.108045 33 H 3.275011 3.895614 7.443365 2.596642 2.072939 34 H 3.418420 2.313221 6.347549 3.355932 2.059663 35 H 4.383572 4.946073 6.936064 2.536527 5.197650 36 H 4.783604 3.892108 5.445290 3.108916 5.176094 37 H 3.819281 4.588349 7.065623 3.850995 5.940553 38 H 5.210552 4.606898 6.391082 0.977341 2.437013 39 H 6.470274 4.494276 4.497831 2.324817 3.852441 40 H 6.937961 2.570416 2.609804 5.841376 5.228476 41 H 8.361063 5.195135 2.599053 4.755638 5.454923 42 H 5.869754 3.472674 6.138482 4.881514 2.131706 43 H 2.446337 6.818777 11.113033 6.187440 6.700141 44 H 8.009447 6.395552 7.120681 4.610933 3.131479 45 H 4.434115 8.681812 12.669926 7.039937 7.925780 46 H 4.908622 7.474378 10.176434 4.033234 6.116572 47 H 6.776474 10.846943 14.533915 8.512217 9.621335 48 H 7.118123 9.930013 12.439696 6.275090 8.215024 6 7 8 9 10 6 N 0.000000 7 N 5.086116 0.000000 8 N 6.958286 2.254343 0.000000 9 N 7.613045 10.704322 12.689394 0.000000 10 C 3.234228 2.974648 4.501283 10.393983 0.000000 11 C 2.497041 4.452195 5.944362 10.052943 1.562117 12 C 3.584508 2.428830 3.609081 10.444369 1.547254 13 C 4.675118 3.425177 4.416272 11.837233 1.535104 14 C 3.026781 5.383254 7.029694 10.100943 2.553786 15 C 1.298927 4.887024 6.494870 8.873068 2.558743 16 C 5.524199 4.317514 4.701701 12.935745 2.577758 17 C 5.503985 3.704863 4.732335 12.233020 2.548678 18 C 1.377550 5.987602 7.752080 6.865792 4.443838 19 C 6.854864 5.240286 5.254495 14.232861 3.867948 20 C 6.839189 4.734383 5.279319 13.586557 3.844767 21 C 6.054678 2.198928 1.324370 12.283254 3.606467 22 C 2.315104 6.472196 7.941610 7.774974 4.817014 23 C 7.399204 5.388987 5.502119 14.505933 4.333053 24 C 2.454545 6.705448 8.599914 5.395735 5.555396 25 C 6.395002 1.323708 1.353515 11.737539 4.127375 26 C 3.745718 7.850238 9.627966 4.833139 6.832110 27 C 2.830271 6.556816 8.633699 4.833878 5.633396 28 C 4.880177 8.716534 10.560513 3.511127 7.934825 29 C 4.215861 7.567048 9.658723 3.511571 6.924881 30 C 5.073433 8.594327 10.579348 2.592001 7.980433 31 C 6.468028 9.728505 11.718442 1.163373 9.298807 32 H 3.329361 4.967036 6.102440 10.940235 2.143456 33 H 2.964297 2.734171 4.160176 9.470615 2.160796 34 H 4.069308 3.303493 3.919941 11.128737 2.194334 35 H 2.799654 5.292329 7.177637 9.320318 2.833498 36 H 4.064898 5.510162 6.986754 11.067529 2.768178 37 H 3.258736 6.387048 7.988409 10.138933 3.502343 38 H 3.790682 1.918036 4.052451 9.735754 1.934195 39 H 5.278763 3.547556 4.961014 11.534042 2.710216 40 H 7.585688 6.077940 5.812756 15.070705 4.730638 41 H 7.581333 5.308054 5.863092 13.997174 4.714215 42 H 6.408268 3.228129 2.153025 12.890087 4.016605 43 H 3.359195 7.333931 8.685247 7.747060 5.836950 44 H 7.096545 2.103215 2.150372 11.896329 4.961017 45 H 4.110780 8.231880 9.846946 5.633578 7.114063 46 H 2.448768 5.855676 8.014966 5.652752 4.867612 47 H 5.846810 9.645694 11.408600 3.494073 8.907302 48 H 4.844189 7.734538 9.889074 3.495066 7.260430 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071285 0.000000 15 C 1.505874 2.910063 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816919 4.490681 17 C 3.574138 3.638706 1.397078 3.634498 4.922509 18 C 3.676111 4.454744 5.914302 4.280854 2.220988 19 C 4.439018 4.407575 2.451902 4.836561 5.829146 20 C 4.748553 4.805073 2.442744 4.687704 6.175441 21 C 4.909778 2.534112 3.633826 6.128841 5.438505 22 C 3.914295 4.586414 6.197462 4.757161 2.438840 23 C 5.073919 5.089429 2.798059 5.179639 6.532026 24 C 4.942441 5.578947 7.052961 5.334125 3.584943 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173927 6.692788 8.339542 6.622338 4.732150 27 C 5.223012 5.861358 7.080268 5.364568 4.123105 28 C 7.365748 7.827393 9.446220 7.695324 5.979722 29 C 6.585777 7.126746 8.350253 6.638735 5.508795 30 C 7.548148 8.022602 9.456597 7.707639 6.309808 31 C 8.922527 9.346108 10.756620 9.013127 7.720208 32 H 1.094174 2.815654 2.634019 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149215 2.577145 34 H 2.767886 1.089831 2.828911 4.236839 3.132221 35 H 2.167270 4.189830 3.543720 1.090961 2.747685 36 H 2.172211 4.239966 2.697131 1.092981 3.442974 37 H 2.164234 4.703044 4.012202 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786411 3.751430 39 H 3.765823 3.871014 2.130968 3.652406 4.951292 40 H 5.148227 5.092752 3.427750 5.610324 6.468228 41 H 5.633060 5.711791 3.427783 5.396660 7.033687 42 H 5.102965 2.873783 3.942853 6.408158 5.625384 43 H 4.948132 5.465978 7.199549 5.796265 3.498655 44 H 6.490795 4.461880 5.037060 7.289113 6.982486 45 H 6.362262 6.847309 8.599784 6.940655 4.864055 46 H 4.569757 5.288961 6.245887 4.588744 3.715523 47 H 8.305372 8.716427 10.424832 8.676532 6.876318 48 H 7.048095 7.575079 8.606609 6.958407 6.138914 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647080 6.825852 0.000000 19 C 1.385328 2.783653 8.006261 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780707 4.309384 6.825483 4.542745 4.997958 22 C 6.662410 7.301423 1.373774 8.015109 8.567302 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923586 7.808575 1.470283 9.274600 9.176904 25 C 4.911553 4.343185 7.248870 5.584717 5.077657 26 C 9.128322 9.159844 2.511315 10.495022 10.526216 27 C 8.135637 7.601533 2.482541 9.435220 8.970664 28 C 10.326778 10.156982 3.780646 11.685565 11.535909 29 C 9.456881 8.770534 3.762593 10.739599 10.129447 30 C 10.480117 9.988391 4.273819 11.802710 11.361773 31 C 11.826362 11.206992 5.702428 13.134453 12.570569 32 H 2.737663 3.857596 4.307773 3.969230 4.824958 33 H 4.139918 4.492673 3.629319 5.471883 5.749296 34 H 2.893154 4.122405 4.795675 4.169476 5.116981 35 H 4.552603 3.846623 4.097758 5.571055 4.995225 36 H 3.350582 3.008892 5.347732 4.132564 3.848753 37 H 4.529778 4.636194 4.297512 5.491711 5.579580 38 H 4.023314 2.901059 4.937641 5.078279 4.221733 39 H 3.352659 1.084100 6.619837 3.867694 2.148321 40 H 2.153002 3.867034 8.656465 1.083437 3.411818 41 H 3.843387 2.165810 8.929644 3.401576 1.084153 42 H 3.713551 4.803089 7.100294 4.404018 5.371265 43 H 7.581158 8.341250 2.220493 8.922882 9.593641 44 H 5.797980 4.893556 7.951648 6.367811 5.534693 45 H 9.244434 9.545274 2.745952 10.615006 10.887046 46 H 7.382719 6.651842 2.670353 8.635606 8.007164 47 H 11.252812 11.182398 4.655924 12.621097 12.560748 48 H 9.802683 8.859492 4.629925 11.029804 10.184012 21 22 23 24 25 21 C 0.000000 22 C 6.877407 0.000000 23 C 5.077685 8.854581 0.000000 24 C 7.818460 2.538797 9.810923 0.000000 25 C 2.090848 7.664106 5.633177 7.941855 0.000000 26 C 8.836256 3.026366 11.107238 1.403722 9.031651 27 C 8.013046 3.777847 9.779424 1.403186 7.785677 28 C 9.878600 4.410259 12.213926 2.425888 9.860542 29 C 9.146701 4.959906 11.014509 2.426737 8.728256 30 C 10.024526 5.219503 12.177646 2.803734 9.726765 31 C 11.251709 6.624502 13.448960 4.232362 10.804448 32 H 4.950403 4.211526 4.843387 5.688449 6.038292 33 H 3.198678 3.825803 6.132201 4.658564 3.871194 34 H 2.647012 4.614401 5.108436 6.060779 4.137700 35 H 6.409804 4.870116 5.729245 4.901186 6.526829 36 H 6.153733 5.781046 4.317531 6.398681 6.581935 37 H 7.009680 4.633133 5.933629 5.357218 7.592943 38 H 3.677272 5.672002 5.125401 5.631690 3.139261 39 H 4.688475 7.286264 3.373036 7.433571 4.278381 40 H 5.056702 8.514597 2.162696 9.988518 6.335444 41 H 5.779972 9.440092 2.145456 9.849835 5.541082 42 H 1.081146 6.945635 5.174981 8.208250 3.150455 43 H 7.615727 1.080602 9.825932 2.949027 8.472641 44 H 3.136572 8.481968 6.223819 8.503498 1.081481 45 H 8.966063 2.728993 11.346190 2.165737 9.388013 46 H 7.435889 4.043640 8.881162 2.147223 7.106120 47 H 10.715372 5.069226 13.200433 3.408799 10.756699 48 H 9.492279 5.901961 11.172488 3.409934 8.851740 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810328 6.141199 8.078242 7.520687 8.394317 33 H 5.713472 5.001633 6.822966 6.236915 7.054138 34 H 7.069086 6.543804 8.293919 7.849700 8.644644 35 H 6.250652 4.675009 7.189173 5.864104 7.028512 36 H 7.703211 6.355222 8.761111 7.597279 8.719946 37 H 6.535898 5.526829 7.629449 6.781053 7.741261 38 H 6.938606 5.313960 7.798640 6.389045 7.563725 39 H 8.814415 7.047749 9.703758 8.124360 9.401531 40 H 11.150251 10.257154 12.389607 11.588987 12.596392 41 H 11.225205 9.512343 12.161991 10.593510 11.879513 42 H 9.158278 8.561686 10.280627 9.751136 10.556123 43 H 2.918299 4.324922 4.255247 5.325343 5.301185 44 H 9.591102 8.198683 10.307752 9.020216 10.049626 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.373047 3.252746 0.000000 34 H 10.007029 2.606950 1.778978 0.000000 35 H 8.269733 3.059444 4.264345 4.748571 0.000000 36 H 9.998889 2.497141 4.716198 4.527707 1.776072 37 H 9.049496 2.474157 4.854297 4.877784 1.774177 38 H 8.732556 4.034367 2.600161 3.460764 3.491315 39 H 10.551440 4.317830 4.530157 4.581356 3.545448 40 H 13.954849 4.493961 6.149607 4.650795 6.440388 41 H 13.025456 5.804777 6.602337 6.116548 5.557053 42 H 11.829252 4.915044 3.581077 2.547074 6.845657 43 H 6.635595 5.143538 4.668211 5.397296 5.925756 44 H 11.030424 6.969232 4.766144 5.189907 7.121403 45 H 4.580939 6.844474 5.882202 7.062622 6.728497 46 H 4.596871 5.573620 4.553885 6.064297 3.794977 47 H 2.676000 8.956168 7.691938 9.118018 8.215967 48 H 2.676148 8.048896 6.751363 8.391014 6.068202 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989156 4.821376 0.000000 39 H 3.168941 4.710456 2.413389 0.000000 40 H 4.934380 6.134922 6.056883 4.951040 0.000000 41 H 4.520618 6.287831 4.769803 2.498789 4.300467 42 H 6.420542 7.187150 4.508543 5.358089 4.699652 43 H 6.815102 5.591656 6.668414 8.347599 9.354150 44 H 7.265829 8.338633 3.663346 4.662976 7.153764 45 H 8.025266 6.770220 7.443564 9.311907 11.181369 46 H 5.509610 4.888266 4.440182 6.042391 9.509569 47 H 9.753407 8.555313 8.815496 10.755938 13.287137 48 H 7.833262 7.177198 6.498429 8.107819 11.936833 41 42 43 44 45 41 H 0.000000 42 H 6.242994 0.000000 43 H 10.485620 7.610924 0.000000 44 H 5.809027 4.167619 9.292770 0.000000 45 H 11.658360 9.165656 2.251688 10.029524 0.000000 46 H 8.501172 8.046123 4.797913 7.495436 4.298277 47 H 13.209102 11.070127 4.702117 11.209855 2.451772 48 H 10.543350 10.184186 6.347933 9.027644 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740247 0.0623677 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5488845766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1635 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2890 1266. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000514 -0.000003263 -0.000002095 2 9 0.000000371 -0.000002432 -0.000000666 3 9 -0.000000122 0.000001408 -0.000000060 4 8 -0.000000195 0.000001482 0.000000599 5 7 -0.000000044 -0.000001202 0.000003283 6 7 0.000000277 -0.000000203 -0.000001429 7 7 -0.000000109 0.000000489 0.000003629 8 7 0.000000074 -0.000001350 0.000005493 9 7 -0.000000260 0.000002612 -0.000000223 10 6 0.000000031 0.000000064 0.000000086 11 6 0.000000080 -0.000000411 -0.000001779 12 6 0.000000165 -0.000001494 0.000001372 13 6 0.000000002 0.000000439 0.000000075 14 6 -0.000000018 0.000001114 -0.000002953 15 6 0.000000309 -0.000001080 -0.000001698 16 6 0.000000016 -0.000000877 -0.000000265 17 6 -0.000000368 0.000002027 0.000000294 18 6 0.000000118 -0.000001223 -0.000001625 19 6 0.000000079 -0.000000534 -0.000000444 20 6 -0.000000372 0.000002360 0.000000411 21 6 -0.000000092 -0.000001686 0.000003997 22 6 0.000000499 -0.000002871 -0.000002037 23 6 -0.000000145 0.000001087 -0.000000051 24 6 0.000000081 -0.000000442 -0.000001269 25 6 -0.000000425 0.000000324 0.000005461 26 6 0.000000258 -0.000001351 -0.000001450 27 6 -0.000000125 0.000001308 -0.000000857 28 6 0.000000154 -0.000000547 -0.000001307 29 6 -0.000000136 0.000002079 -0.000000437 30 6 0.000000005 0.000001194 -0.000000803 31 6 -0.000000584 0.000001821 -0.000000255 32 1 0.000000263 -0.000001421 -0.000002141 33 1 0.000000191 -0.000001527 0.000001479 34 1 0.000000289 -0.000002607 0.000000978 35 1 -0.000000174 0.000002142 -0.000002518 36 1 -0.000000098 0.000001609 -0.000002972 37 1 0.000000088 0.000000739 -0.000004220 38 1 -0.000000332 0.000001615 0.000001903 39 1 -0.000000421 0.000003019 0.000000709 40 1 0.000000254 -0.000001550 -0.000000723 41 1 -0.000000515 0.000003637 0.000000655 42 1 0.000000298 -0.000003163 0.000003609 43 1 0.000000606 -0.000003911 -0.000002150 44 1 -0.000000431 0.000001172 0.000006335 45 1 0.000000459 -0.000002690 -0.000001814 46 1 -0.000000245 0.000002012 -0.000000665 47 1 0.000000214 -0.000001326 -0.000001300 48 1 -0.000000484 0.000003410 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006335 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000044 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 52 DE= -9.55D-12 DEPred=-2.00D-12 R= 4.77D+00 Trust test= 4.77D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00011 0.00208 0.00277 0.00349 0.00497 Eigenvalues --- 0.00530 0.00984 0.01223 0.01397 0.01489 Eigenvalues --- 0.01798 0.01860 0.01902 0.02049 0.02064 Eigenvalues --- 0.02125 0.02133 0.02157 0.02169 0.02174 Eigenvalues --- 0.02182 0.02189 0.02203 0.02209 0.02229 Eigenvalues --- 0.02237 0.02260 0.02267 0.02285 0.02446 Eigenvalues --- 0.02471 0.02507 0.02933 0.03826 0.04730 Eigenvalues --- 0.04830 0.04885 0.05458 0.05590 0.05679 Eigenvalues --- 0.05832 0.05959 0.06008 0.06434 0.06784 Eigenvalues --- 0.07138 0.08011 0.08885 0.09352 0.12303 Eigenvalues --- 0.14424 0.14867 0.15079 0.15903 0.16002 Eigenvalues --- 0.16004 0.16006 0.16011 0.16016 0.16035 Eigenvalues --- 0.16056 0.16097 0.16379 0.16702 0.17388 Eigenvalues --- 0.18067 0.18453 0.19462 0.21138 0.22004 Eigenvalues --- 0.22507 0.22713 0.23137 0.23609 0.24122 Eigenvalues --- 0.24177 0.24467 0.24842 0.24961 0.25024 Eigenvalues --- 0.25408 0.25828 0.26001 0.26262 0.26737 Eigenvalues --- 0.27793 0.28391 0.29290 0.30197 0.31833 Eigenvalues --- 0.32043 0.32920 0.33981 0.34449 0.34488 Eigenvalues --- 0.34500 0.34561 0.34785 0.34967 0.35184 Eigenvalues --- 0.35391 0.35402 0.35442 0.35486 0.35511 Eigenvalues --- 0.35563 0.35636 0.35906 0.36074 0.36340 Eigenvalues --- 0.37372 0.41262 0.41883 0.42213 0.42630 Eigenvalues --- 0.42966 0.43431 0.44216 0.45706 0.46320 Eigenvalues --- 0.46553 0.46962 0.47223 0.47565 0.47597 Eigenvalues --- 0.47741 0.48589 0.49688 0.51593 0.52581 Eigenvalues --- 0.53059 0.55339 0.55845 0.56795 0.61106 Eigenvalues --- 0.63412 0.65533 1.25479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.16495511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26193 0.73807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 -0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53619 0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 0.00000 -0.00000 0.00000 0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 -0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 -0.00000 0.00000 0.00000 2.06769 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R25 2.64009 0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 0.00000 0.00000 2.06162 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 -0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59606 -0.00000 0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62131 -0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 -0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 -0.00000 -0.00000 0.00000 0.00000 2.65164 R42 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 -0.00000 0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 -0.00000 -0.00000 0.00000 0.00000 2.65173 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 -0.00000 0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69972 -0.00000 0.00000 -0.00000 -0.00000 2.69972 A1 1.56310 -0.00000 0.00000 -0.00000 -0.00000 1.56310 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A4 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 0.00000 0.00000 -0.00000 -0.00000 2.27472 A6 1.95698 -0.00000 -0.00000 -0.00000 -0.00000 1.95698 A7 1.79355 -0.00000 0.00000 -0.00000 -0.00000 1.79355 A8 1.79174 0.00000 0.00000 0.00000 0.00000 1.79174 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90492 -0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93158 0.00000 -0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90834 -0.00000 -0.00000 -0.00000 -0.00000 1.90834 A14 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92579 A15 1.94243 -0.00000 -0.00000 0.00000 -0.00000 1.94243 A16 1.97246 0.00000 -0.00000 0.00000 0.00000 1.97246 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A19 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A20 1.87162 -0.00000 0.00000 -0.00000 -0.00000 1.87162 A21 1.94723 -0.00000 0.00000 0.00000 0.00000 1.94723 A22 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A23 1.87701 0.00000 0.00000 -0.00000 -0.00000 1.87701 A24 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A25 1.94520 0.00000 -0.00000 0.00000 0.00000 1.94520 A26 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A27 2.14826 0.00000 -0.00000 -0.00000 -0.00000 2.14826 A28 2.10594 0.00000 -0.00000 0.00000 0.00000 2.10594 A29 2.02898 -0.00000 0.00000 0.00000 0.00000 2.02898 A30 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A31 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 -0.00000 0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 0.00000 0.00000 0.00000 0.00000 1.89940 A34 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.98163 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.125269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751006 -1.717887 2.564702 2 9 0 -3.568993 -1.136247 1.734975 3 9 0 -7.011163 -1.111535 -1.434099 4 8 0 -0.872856 0.284386 -1.260936 5 7 0 -2.126667 2.041243 0.724858 6 7 0 1.549207 -1.019197 0.232240 7 7 0 -1.818842 2.740855 -0.389638 8 7 0 -3.479252 3.763349 0.741560 9 7 0 8.655400 0.942053 -1.668798 10 6 0 -1.560501 -0.211993 -0.139701 11 6 0 -0.887459 -1.564356 0.258217 12 6 0 -1.435344 0.802073 1.022195 13 6 0 -3.037914 -0.458876 -0.475622 14 6 0 -0.806239 -2.517887 -0.937048 15 6 0 0.477592 -1.385498 0.868382 16 6 0 -3.968926 -0.904551 0.464194 17 6 0 -3.519237 -0.247332 -1.769996 18 6 0 2.651309 -0.970688 1.057263 19 6 0 -5.304495 -1.131186 0.174324 20 6 0 -4.851247 -0.460894 -2.112332 21 6 0 -3.117573 2.662612 1.383059 22 6 0 2.403740 -1.319066 2.362865 23 6 0 -5.722950 -0.899775 -1.127790 24 6 0 3.947357 -0.565845 0.493267 25 6 0 -2.660264 3.761316 -0.336057 26 6 0 5.116526 -0.541421 1.269723 27 6 0 4.027026 -0.191557 -0.856730 28 6 0 6.327426 -0.154872 0.719779 29 6 0 5.232989 0.196688 -1.418472 30 6 0 6.393156 0.217656 -0.631507 31 6 0 7.640003 0.616875 -1.203326 32 1 0 -1.528568 -2.012039 1.023577 33 1 0 -0.376919 1.026112 1.177595 34 1 0 -1.856326 0.404363 1.945412 35 1 0 -0.152232 -2.106332 -1.707174 36 1 0 -1.797650 -2.681897 -1.366946 37 1 0 -0.405876 -3.483748 -0.618094 38 1 0 -1.069507 1.239946 -1.319492 39 1 0 -2.815160 0.087530 -2.523267 40 1 0 -5.989612 -1.475636 0.939704 41 1 0 -5.211317 -0.293220 -3.121105 42 1 0 -3.531314 2.288423 2.309169 43 1 0 3.086900 -1.363091 3.198960 44 1 0 -2.673956 4.525975 -1.100721 45 1 0 5.087931 -0.828878 2.315442 46 1 0 3.125171 -0.209352 -1.458011 47 1 0 7.224515 -0.140422 1.329428 48 1 0 5.282700 0.484640 -2.463249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437244 0.000000 3 F 8.752676 4.678908 0.000000 4 O 4.613191 4.273504 6.297412 0.000000 5 N 5.079082 3.632778 6.201565 2.932911 0.000000 6 N 2.562356 5.335530 8.721534 3.129744 4.808431 7 N 5.934023 4.754885 6.549199 2.772777 1.351413 8 N 7.159809 5.000096 6.400967 4.786070 2.189843 9 N 9.352928 12.858491 15.802326 9.559631 11.099134 10 C 3.863234 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675548 2.969444 6.386317 2.407713 1.449785 13 C 5.018426 2.372260 4.139003 2.420048 2.919267 14 C 3.915006 4.084293 6.381690 2.821715 5.029028 15 C 1.750068 4.145836 7.839511 3.024272 4.306427 16 C 5.229857 1.352226 3.591875 3.738354 3.484188 17 C 6.259961 3.616278 3.612924 2.746852 3.660754 18 C 2.538076 6.259301 9.979483 4.401022 5.657850 19 C 6.536606 2.334015 2.345234 4.868597 4.523935 20 C 7.405398 4.111210 2.355541 4.136170 4.661939 21 C 5.962462 3.841738 6.110696 4.205404 1.342097 22 C 1.712112 6.008428 10.153837 5.141894 5.873613 23 C 7.497727 3.590386 1.340955 4.994334 5.001514 24 C 3.979285 7.639549 11.140094 5.199479 6.613948 25 C 7.076216 5.394542 6.624251 4.017372 2.090197 26 C 4.703063 8.718286 12.438510 6.554304 7.709142 27 C 4.976765 8.081390 11.091498 4.939509 6.734593 28 C 6.078093 9.996640 13.545197 7.480658 8.734679 29 C 6.294398 9.444354 12.313852 6.108507 7.884211 30 C 6.767270 10.328490 13.493950 7.293530 8.817742 31 C 8.191912 11.719583 14.754569 8.519544 10.056567 32 H 2.767318 2.331616 6.075354 3.304925 4.108047 33 H 3.275029 3.895613 7.443365 2.596642 2.072939 34 H 3.418427 2.313220 6.347550 3.355932 2.059663 35 H 4.383567 4.946081 6.936075 2.536526 5.197649 36 H 4.783599 3.892121 5.445297 3.108909 5.176094 37 H 3.819271 4.588355 7.065627 3.850993 5.940553 38 H 5.210567 4.606896 6.391078 0.977341 2.437013 39 H 6.470278 4.494276 4.497831 2.324817 3.852445 40 H 6.937956 2.570416 2.609804 5.841377 5.228474 41 H 8.361063 5.195136 2.599053 4.755638 5.454926 42 H 5.869759 3.472676 6.138495 4.881517 2.131706 43 H 2.446337 6.818769 11.113028 6.187449 6.700145 44 H 8.009463 6.395546 7.120676 4.610933 3.131479 45 H 4.434117 8.681806 12.669927 7.039945 7.925779 46 H 4.908621 7.474364 10.176432 4.033217 6.116526 47 H 6.776475 10.846932 14.533915 8.512219 9.621318 48 H 7.118123 9.929996 12.439695 6.275072 8.214972 6 7 8 9 10 6 N 0.000000 7 N 5.086106 0.000000 8 N 6.958272 2.254343 0.000000 9 N 7.613043 10.704283 12.689338 0.000000 10 C 3.234223 2.974646 4.501285 10.393969 0.000000 11 C 2.497041 4.452195 5.944363 10.052942 1.562117 12 C 3.584494 2.428831 3.609081 10.444336 1.547254 13 C 4.675116 3.425173 4.416276 11.837224 1.535104 14 C 3.026786 5.383251 7.029697 10.100954 2.553786 15 C 1.298927 4.887025 6.494869 8.873067 2.558743 16 C 5.524196 4.317509 4.701702 12.935734 2.577759 17 C 5.503985 3.704861 4.732343 12.233016 2.548678 18 C 1.377549 5.987597 7.752067 6.865792 4.443836 19 C 6.854862 5.240280 5.254497 14.232853 3.867948 20 C 6.839191 4.734380 5.279327 13.586556 3.844767 21 C 6.054662 2.198928 1.324370 12.283202 3.606470 22 C 2.315104 6.472205 7.941609 7.774974 4.817017 23 C 7.399204 5.388982 5.502125 14.505929 4.333053 24 C 2.454544 6.705434 8.599889 5.395734 5.555390 25 C 6.394992 1.323708 1.353515 11.737492 4.127375 26 C 3.745718 7.850232 9.627949 4.833139 6.832107 27 C 2.830270 6.556781 8.633655 4.833878 5.633382 28 C 4.880177 8.716520 10.560485 3.511127 7.934819 29 C 4.215860 7.567007 9.658672 3.511571 6.924866 30 C 5.073432 8.594297 10.579305 2.592001 7.980422 31 C 6.468027 9.728469 11.718391 1.163373 9.298794 32 H 3.329361 4.967036 6.102443 10.940235 2.143456 33 H 2.964278 2.734174 4.160175 9.470576 2.160796 34 H 4.069292 3.303493 3.919941 11.128702 2.194334 35 H 2.799658 5.292326 7.177640 9.320328 2.833499 36 H 4.064902 5.510157 6.986757 11.067538 2.768176 37 H 3.258747 6.387046 7.988411 10.138956 3.502342 38 H 3.790681 1.918035 4.052452 9.735737 1.934195 39 H 5.278766 3.547556 4.961023 11.534040 2.710216 40 H 7.585686 6.077933 5.812756 15.070696 4.730638 41 H 7.581336 5.308051 5.863103 13.997176 4.714216 42 H 6.408250 3.228129 2.153025 12.890032 4.016608 43 H 3.359195 7.333943 8.685249 7.747061 5.836953 44 H 7.096536 2.103214 2.150372 11.896282 4.961016 45 H 4.110781 8.231887 9.846942 5.633578 7.114065 46 H 2.448767 5.855630 8.014915 5.652752 4.867593 47 H 5.846810 9.645685 11.408577 3.494073 8.907298 48 H 4.844188 7.734485 9.889011 3.495066 7.260411 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071289 0.000000 15 C 1.505874 2.910060 3.876050 2.487993 0.000000 16 C 3.158039 3.105314 1.395946 3.816926 4.490680 17 C 3.574137 3.638708 1.397078 3.634499 4.922510 18 C 3.676111 4.454732 5.914300 4.280857 2.220988 19 C 4.439018 4.407574 2.451902 4.836569 5.829145 20 C 4.748552 4.805074 2.442744 4.687707 6.175441 21 C 4.909780 2.534112 3.633831 6.128844 5.438501 22 C 3.914295 4.586414 6.197462 4.757159 2.438839 23 C 5.073919 5.089429 2.798059 5.179644 6.532025 24 C 4.942441 5.578928 7.052957 5.334131 3.584942 25 C 5.644359 3.478850 4.239354 6.574724 6.147074 26 C 6.173927 6.692775 8.339540 6.622341 4.732150 27 C 5.223011 5.861325 7.080260 5.364579 4.123104 28 C 7.365748 7.827374 9.446216 7.695329 5.979722 29 C 6.585776 7.126710 8.350244 6.638747 5.508794 30 C 7.548148 8.022573 9.456590 7.707649 6.309807 31 C 8.922526 9.346077 10.756612 9.013137 7.720207 32 H 1.094174 2.815657 2.634016 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149212 2.577143 34 H 2.767885 1.089831 2.828912 4.236839 3.132215 35 H 2.167270 4.189828 3.543726 1.090961 2.747685 36 H 2.172211 4.239966 2.697135 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718967 38 H 3.222797 2.410201 2.733632 3.786408 3.751435 39 H 3.765821 3.871016 2.130968 3.652403 4.951294 40 H 5.148229 5.092752 3.427750 5.610333 6.468225 41 H 5.633059 5.711792 3.427783 5.396662 7.033688 42 H 5.102967 2.873783 3.942861 6.408164 5.625379 43 H 4.948132 5.465979 7.199549 5.796262 3.498655 44 H 6.490795 4.461880 5.037058 7.289111 6.982488 45 H 6.362263 6.847306 8.599785 6.940655 4.864056 46 H 4.569756 5.288922 6.245876 4.588760 3.715521 47 H 8.305372 8.716412 10.424829 8.676535 6.876318 48 H 7.048094 7.575038 8.606596 6.958422 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647075 6.825853 0.000000 19 C 1.385328 2.783653 8.006257 0.000000 20 C 2.759313 1.391780 8.160549 2.425597 0.000000 21 C 3.780710 4.309392 6.825468 4.542749 4.997967 22 C 6.662406 7.301425 1.373774 8.015105 8.567303 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923579 7.808575 1.470283 9.274595 9.176905 25 C 4.911549 4.343187 7.248863 5.584714 5.077659 26 C 9.128317 9.159846 2.511316 10.495018 10.526218 27 C 8.135628 7.601529 2.482541 9.435214 8.970663 28 C 10.326771 10.156983 3.780647 11.685559 11.535910 29 C 9.456870 8.770529 3.762592 10.739591 10.129445 30 C 10.480108 9.988389 4.273819 11.802703 11.361772 31 C 11.826351 11.206989 5.702428 13.134446 12.570568 32 H 2.737661 3.857591 4.307774 3.969227 4.824953 33 H 4.139918 4.492674 3.629305 5.471883 5.749297 34 H 2.893155 4.122407 4.795659 4.169477 5.116982 35 H 4.552612 3.846629 4.097760 5.571065 4.995234 36 H 3.350593 3.008890 5.347734 4.132576 3.848754 37 H 4.529783 4.636193 4.297519 5.491716 5.579580 38 H 4.023312 2.901057 4.937645 5.078276 4.221731 39 H 3.352659 1.084100 6.619841 3.867694 2.148321 40 H 2.153002 3.867034 8.656460 1.083437 3.411818 41 H 3.843387 2.165810 8.929647 3.401576 1.084153 42 H 3.713559 4.803101 7.100274 4.404028 5.371279 43 H 7.581154 8.341253 2.220493 8.922876 9.593642 44 H 5.797975 4.893555 7.951644 6.367805 5.534692 45 H 9.244432 9.545279 2.745953 10.615004 10.887050 46 H 7.382708 6.651837 2.670352 8.635599 8.007162 47 H 11.252806 11.182400 4.655924 12.621092 12.560750 48 H 9.802671 8.859485 4.629925 11.029796 10.184010 21 22 23 24 25 21 C 0.000000 22 C 6.877403 0.000000 23 C 5.077692 8.854579 0.000000 24 C 7.818434 2.538797 9.810922 0.000000 25 C 2.090848 7.664112 5.633175 7.941837 0.000000 26 C 8.836236 3.026367 11.107238 1.403722 9.031642 27 C 8.013004 3.777846 9.779421 1.403186 7.785638 28 C 9.878571 4.410259 12.213924 2.425888 9.860522 29 C 9.146652 4.959906 11.014506 2.426737 8.728210 30 C 10.024483 5.219504 12.177643 2.803734 9.726729 31 C 11.251660 6.624502 13.448957 4.232361 10.804405 32 H 4.950407 4.211526 4.843382 5.688450 6.038292 33 H 3.198677 3.825806 6.132201 4.658540 3.871195 34 H 2.647012 4.614395 5.108437 6.060757 4.137700 35 H 6.409807 4.870113 5.729256 4.901191 6.526829 36 H 6.153739 5.781045 4.317538 6.398686 6.581933 37 H 7.009683 4.633131 5.933632 5.357231 7.592942 38 H 3.677273 5.672014 5.125397 5.631687 3.139262 39 H 4.688484 7.286269 3.373036 7.433574 4.278386 40 H 5.056705 8.514591 2.162696 9.988512 6.335439 41 H 5.779982 9.440094 2.145456 9.849839 5.541085 42 H 1.081146 6.945626 5.174994 8.208219 3.150454 43 H 7.615725 1.080602 9.825929 2.949028 8.472650 44 H 3.136572 8.481977 6.223814 8.503483 1.081481 45 H 8.966055 2.728996 11.346190 2.165737 9.388017 46 H 7.435839 4.043639 8.881158 2.147222 7.106071 47 H 10.715347 5.069227 13.200431 3.408799 10.756685 48 H 9.492220 5.901961 11.172484 3.409934 8.851680 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810328 6.141199 8.078242 7.520687 8.394317 33 H 5.713456 5.001592 6.822943 6.236872 7.054103 34 H 7.069068 6.543772 8.293896 7.849665 8.644613 35 H 6.250654 4.675020 7.189177 5.864116 7.028519 36 H 7.703213 6.355231 8.761115 7.597289 8.719954 37 H 6.535906 5.526851 7.629461 6.781078 7.741280 38 H 6.938610 5.313943 7.798638 6.389024 7.563712 39 H 8.814420 7.047747 9.703761 8.124358 9.401531 40 H 11.150245 10.257147 12.389600 11.588979 12.596384 41 H 11.225209 9.512345 12.161995 10.593512 11.879516 42 H 9.158253 8.561641 10.280593 9.751085 10.556077 43 H 2.918300 4.324922 4.255248 5.325344 5.301186 44 H 9.591096 8.198646 10.307736 9.020170 10.049592 45 H 1.084885 3.405051 2.129969 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373009 3.252750 0.000000 34 H 10.006996 2.606953 1.778978 0.000000 35 H 8.269742 3.059444 4.264339 4.748570 0.000000 36 H 9.998898 2.497142 4.716196 4.527711 1.776072 37 H 9.049517 2.474156 4.854295 4.877784 1.774177 38 H 8.732540 4.034367 2.600163 3.460764 3.491314 39 H 10.551439 4.317825 4.530158 4.581358 3.545452 40 H 13.954840 4.493960 6.149606 4.650795 6.440400 41 H 13.025458 5.804771 6.602338 6.116550 5.557061 42 H 11.829201 4.915049 3.581074 2.547074 6.845661 43 H 6.635596 5.143537 4.668217 5.397292 5.925752 44 H 11.030382 6.969231 4.766145 5.189907 7.121403 45 H 4.580938 6.844476 5.882199 7.062614 6.728495 46 H 4.596871 5.573620 4.553836 6.064260 3.794994 47 H 2.675999 8.956168 7.691921 9.117999 8.215969 48 H 2.676148 8.048896 6.751313 8.390974 6.068218 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989148 4.821375 0.000000 39 H 3.168932 4.710452 2.413388 0.000000 40 H 4.934394 6.134929 6.056879 4.951040 0.000000 41 H 4.520616 6.287829 4.769801 2.498790 4.300467 42 H 6.420552 7.187154 4.508545 5.358100 4.699660 43 H 6.815100 5.591652 6.668428 8.347604 9.354142 44 H 7.265825 8.338632 3.663346 4.662978 7.153757 45 H 8.025266 6.770221 7.443576 9.311915 11.181364 46 H 5.509622 4.888294 4.440154 6.042387 9.509562 47 H 9.753409 8.555322 8.815497 10.755942 13.287130 48 H 7.833275 7.177228 6.498400 8.107813 11.936825 41 42 43 44 45 41 H 0.000000 42 H 6.243009 0.000000 43 H 10.485621 7.610915 0.000000 44 H 5.809026 4.167619 9.292783 0.000000 45 H 11.658366 9.165642 2.251692 10.029532 0.000000 46 H 8.501173 8.046074 4.797912 7.495389 4.298277 47 H 13.209107 11.070096 4.702119 11.209844 2.451772 48 H 10.543351 10.184127 6.347934 9.027583 4.959753 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740244 0.0623679 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5493807731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2666 658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3153 591. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000567 -0.000003215 -0.000002195 2 9 0.000000371 -0.000002425 -0.000000681 3 9 -0.000000214 0.000001397 -0.000000097 4 8 -0.000000294 0.000001544 0.000000647 5 7 0.000000068 -0.000001048 0.000002964 6 7 -0.000000026 -0.000000252 -0.000001425 7 7 -0.000000297 0.000000320 0.000004085 8 7 -0.000000173 -0.000001036 0.000005436 9 7 -0.000000343 0.000002573 -0.000000174 10 6 0.000000002 0.000000077 0.000000156 11 6 0.000000179 -0.000000416 -0.000001683 12 6 0.000000108 -0.000001374 0.000001349 13 6 -0.000000047 0.000000371 0.000000127 14 6 -0.000000029 0.000001146 -0.000002911 15 6 0.000000170 -0.000001075 -0.000001824 16 6 0.000000183 -0.000000812 -0.000000443 17 6 -0.000000301 0.000002035 0.000000414 18 6 0.000000338 -0.000001204 -0.000001538 19 6 0.000000016 -0.000000549 -0.000000465 20 6 -0.000000324 0.000002387 0.000000359 21 6 0.000000187 -0.000002049 0.000004007 22 6 0.000000483 -0.000002886 -0.000001957 23 6 -0.000000112 0.000001057 0.000000058 24 6 0.000000123 -0.000000421 -0.000001289 25 6 -0.000000207 0.000000200 0.000005320 26 6 0.000000232 -0.000001347 -0.000001471 27 6 -0.000000175 0.000001254 -0.000000719 28 6 0.000000123 -0.000000579 -0.000001165 29 6 -0.000000294 0.000002080 -0.000000599 30 6 -0.000000102 0.000001118 -0.000000634 31 6 -0.000000181 0.000001965 -0.000000479 32 1 0.000000298 -0.000001416 -0.000002176 33 1 0.000000114 -0.000001546 0.000001486 34 1 0.000000321 -0.000002596 0.000000946 35 1 -0.000000182 0.000002120 -0.000002535 36 1 -0.000000089 0.000001600 -0.000002983 37 1 0.000000096 0.000000724 -0.000004241 38 1 -0.000000255 0.000001586 0.000001860 39 1 -0.000000452 0.000003018 0.000000717 40 1 0.000000261 -0.000001556 -0.000000715 41 1 -0.000000521 0.000003638 0.000000649 42 1 0.000000233 -0.000003177 0.000003684 43 1 0.000000657 -0.000003897 -0.000002154 44 1 -0.000000460 0.000001250 0.000006313 45 1 0.000000400 -0.000002685 -0.000001808 46 1 -0.000000238 0.000002008 -0.000000715 47 1 0.000000232 -0.000001299 -0.000001319 48 1 -0.000000447 0.000003395 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006313 RMS 0.000001711 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 0.000000026 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 53 DE= 1.91D-11 DEPred=-7.13D-12 R=-2.68D+00 Trust test=-2.68D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00211 0.00274 0.00329 0.00488 Eigenvalues --- 0.00550 0.00990 0.01245 0.01401 0.01494 Eigenvalues --- 0.01800 0.01878 0.01906 0.02049 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02169 0.02174 Eigenvalues --- 0.02182 0.02190 0.02202 0.02207 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02445 Eigenvalues --- 0.02471 0.02507 0.02939 0.03833 0.04731 Eigenvalues --- 0.04846 0.04904 0.05469 0.05587 0.05678 Eigenvalues --- 0.05837 0.05965 0.06021 0.06446 0.06791 Eigenvalues --- 0.07196 0.07995 0.08822 0.09345 0.12407 Eigenvalues --- 0.13961 0.14811 0.15033 0.15928 0.16002 Eigenvalues --- 0.16004 0.16005 0.16010 0.16015 0.16033 Eigenvalues --- 0.16056 0.16098 0.16391 0.16696 0.17396 Eigenvalues --- 0.18118 0.18555 0.19830 0.20618 0.21903 Eigenvalues --- 0.22469 0.22737 0.23099 0.23659 0.24039 Eigenvalues --- 0.24199 0.24472 0.24843 0.24960 0.25032 Eigenvalues --- 0.25425 0.25832 0.26027 0.26221 0.26763 Eigenvalues --- 0.27796 0.28415 0.29146 0.29742 0.31729 Eigenvalues --- 0.32079 0.32946 0.33605 0.34447 0.34496 Eigenvalues --- 0.34504 0.34553 0.34785 0.34891 0.35164 Eigenvalues --- 0.35393 0.35401 0.35452 0.35479 0.35515 Eigenvalues --- 0.35532 0.35612 0.35887 0.36064 0.36242 Eigenvalues --- 0.37423 0.41268 0.41782 0.42131 0.42407 Eigenvalues --- 0.42708 0.43452 0.44175 0.45684 0.46048 Eigenvalues --- 0.46531 0.46914 0.47183 0.47552 0.47625 Eigenvalues --- 0.47741 0.48586 0.49524 0.51773 0.52360 Eigenvalues --- 0.53079 0.55204 0.55707 0.56793 0.61029 Eigenvalues --- 0.63031 0.65113 1.25654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-7.17018539D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88045 0.11955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30715 0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 0.00000 0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 -0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R28 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.337164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717863 2.564708 2 9 0 -3.568996 -1.136258 1.734970 3 9 0 -7.011156 -1.111546 -1.434116 4 8 0 -0.872856 0.284398 -1.260926 5 7 0 -2.126680 2.041244 0.724868 6 7 0 1.549210 -1.019191 0.232241 7 7 0 -1.818849 2.740863 -0.389623 8 7 0 -3.479275 3.763343 0.741565 9 7 0 8.655411 0.942019 -1.668811 10 6 0 -1.560502 -0.211987 -0.139695 11 6 0 -0.887456 -1.564349 0.258221 12 6 0 -1.435354 0.802076 1.022204 13 6 0 -3.037913 -0.458875 -0.475623 14 6 0 -0.806234 -2.517878 -0.937045 15 6 0 0.477594 -1.385487 0.868385 16 6 0 -3.968927 -0.904559 0.464188 17 6 0 -3.519233 -0.247325 -1.769997 18 6 0 2.651312 -0.970679 1.057263 19 6 0 -5.304494 -1.131198 0.174313 20 6 0 -4.851240 -0.460892 -2.112339 21 6 0 -3.117596 2.662605 1.383063 22 6 0 2.403743 -1.319046 2.362868 23 6 0 -5.722945 -0.899783 -1.127801 24 6 0 3.947361 -0.565844 0.493264 25 6 0 -2.660278 3.761319 -0.336045 26 6 0 5.116530 -0.541419 1.269720 27 6 0 4.027031 -0.191565 -0.856735 28 6 0 6.327432 -0.154879 0.719774 29 6 0 5.232996 0.196671 -1.418480 30 6 0 6.393164 0.217639 -0.631515 31 6 0 7.640012 0.616848 -1.203337 32 1 0 -1.528563 -2.012034 1.023581 33 1 0 -0.376931 1.026119 1.177610 34 1 0 -1.856339 0.404362 1.945419 35 1 0 -0.152230 -2.106320 -1.707172 36 1 0 -1.797646 -2.681892 -1.366942 37 1 0 -0.405867 -3.483738 -0.618093 38 1 0 -1.069506 1.239958 -1.319479 39 1 0 -2.815155 0.087543 -2.523263 40 1 0 -5.989611 -1.475655 0.939688 41 1 0 -5.211308 -0.293214 -3.121111 42 1 0 -3.531342 2.288410 2.309167 43 1 0 3.086903 -1.363064 3.198963 44 1 0 -2.673967 4.525981 -1.100706 45 1 0 5.087934 -0.828868 2.315441 46 1 0 3.125177 -0.209361 -1.458017 47 1 0 7.224521 -0.140428 1.329422 48 1 0 5.282709 0.484615 -2.463259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437248 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613183 4.273504 6.297412 0.000000 5 N 5.079073 3.632781 6.201565 2.932910 0.000000 6 N 2.562356 5.335535 8.721533 3.129744 4.808442 7 N 5.934010 4.754890 6.549204 2.772777 1.351413 8 N 7.159801 5.000099 6.400962 4.786068 2.189843 9 N 9.352927 12.858503 15.802327 9.559639 11.099166 10 C 3.863229 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091069 6.369359 2.392882 3.841059 12 C 3.675540 2.969445 6.386316 2.407713 1.449785 13 C 5.018425 2.372260 4.139004 2.420048 2.919266 14 C 3.915010 4.084286 6.381685 2.821717 5.029028 15 C 1.750069 4.145839 7.839512 3.024268 4.306428 16 C 5.229860 1.352226 3.591875 3.738354 3.484190 17 C 6.259960 3.616278 3.612924 2.746852 3.660752 18 C 2.538076 6.259308 9.979484 4.401019 5.657859 19 C 6.536610 2.334015 2.345234 4.868597 4.523936 20 C 7.405399 4.111210 2.355541 4.136170 4.661937 21 C 5.962456 3.841739 6.110690 4.205402 1.342097 22 C 1.712112 6.008434 10.153840 5.141888 5.873612 23 C 7.497730 3.590386 1.340955 4.994335 5.001514 24 C 3.979284 7.639558 11.140094 5.199479 6.613965 25 C 7.076205 5.394547 6.624253 4.017370 2.090197 26 C 4.703062 8.718295 12.438511 6.554303 7.709157 27 C 4.976765 8.081400 11.091498 4.939514 6.734618 28 C 6.078092 9.996650 13.545198 7.480660 8.734700 29 C 6.294398 9.444365 12.313852 6.108514 7.884239 30 C 6.767270 10.328501 13.493951 7.293535 8.817769 31 C 8.191912 11.719595 14.754570 8.519551 10.056598 32 H 2.767319 2.331614 6.075358 3.304925 4.108046 33 H 3.275015 3.895614 7.443365 2.596642 2.072939 34 H 3.418423 2.313221 6.347548 3.355932 2.059663 35 H 4.383571 4.946074 6.936066 2.536527 5.197649 36 H 4.783603 3.892110 5.445291 3.108915 5.176094 37 H 3.819279 4.588350 7.065624 3.850995 5.940553 38 H 5.210555 4.606898 6.391082 0.977341 2.437012 39 H 6.470275 4.494276 4.497831 2.324817 3.852441 40 H 6.937961 2.570416 2.609804 5.841376 5.228476 41 H 8.361063 5.195135 2.599053 4.755638 5.454923 42 H 5.869757 3.472675 6.138483 4.881514 2.131706 43 H 2.446337 6.818777 11.113032 6.187442 6.700143 44 H 8.009450 6.395552 7.120681 4.610933 3.131479 45 H 4.434114 8.681813 12.669927 7.039941 7.925788 46 H 4.908622 7.474373 10.176431 4.033225 6.116552 47 H 6.776474 10.846942 14.533916 8.512220 9.621338 48 H 7.118123 9.930007 12.439694 6.275083 8.215005 6 7 8 9 10 6 N 0.000000 7 N 5.086113 0.000000 8 N 6.958283 2.254343 0.000000 9 N 7.613044 10.704312 12.689381 0.000000 10 C 3.234227 2.974647 4.501283 10.393979 0.000000 11 C 2.497041 4.452195 5.944362 10.052942 1.562117 12 C 3.584505 2.428830 3.609081 10.444362 1.547254 13 C 4.675118 3.425177 4.416273 11.837231 1.535104 14 C 3.026782 5.383253 7.029695 10.100946 2.553786 15 C 1.298927 4.887023 6.494870 8.873068 2.558743 16 C 5.524199 4.317514 4.701702 12.935743 2.577759 17 C 5.503985 3.704863 4.732335 12.233018 2.548678 18 C 1.377549 5.987600 7.752078 6.865792 4.443838 19 C 6.854864 5.240286 5.254496 14.232859 3.867948 20 C 6.839190 4.734383 5.279319 13.586556 3.844767 21 C 6.054675 2.198928 1.324370 12.283242 3.606467 22 C 2.315104 6.472198 7.941611 7.774973 4.817015 23 C 7.399204 5.388986 5.502120 14.505932 4.333053 24 C 2.454544 6.705444 8.599909 5.395734 5.555395 25 C 6.394999 1.323708 1.353515 11.737527 4.127374 26 C 3.745718 7.850241 9.627969 4.833139 6.832110 27 C 2.830271 6.556802 8.633683 4.833878 5.633391 28 C 4.880177 8.716534 10.560512 3.511127 7.934825 29 C 4.215861 7.567033 9.658706 3.511571 6.924876 30 C 5.073432 8.594319 10.579338 2.592001 7.980430 31 C 6.468028 9.728495 11.718430 1.163373 9.298804 32 H 3.329361 4.967036 6.102441 10.940235 2.143456 33 H 2.964293 2.734172 4.160176 9.470606 2.160796 34 H 4.069305 3.303493 3.919941 11.128730 2.194334 35 H 2.799655 5.292328 7.177637 9.320321 2.833498 36 H 4.064899 5.510161 6.986754 11.067531 2.768177 37 H 3.258739 6.387047 7.988409 10.138939 3.502343 38 H 3.790681 1.918036 4.052450 9.735750 1.934195 39 H 5.278764 3.547556 4.961014 11.534041 2.710216 40 H 7.585688 6.077939 5.812757 15.070703 4.730638 41 H 7.581334 5.308053 5.863093 13.997174 4.714216 42 H 6.408265 3.228129 2.153025 12.890075 4.016605 43 H 3.359195 7.333933 8.685249 7.747059 5.836950 44 H 7.096542 2.103215 2.150372 11.896316 4.961016 45 H 4.110780 8.231889 9.846956 5.633578 7.114066 46 H 2.448769 5.855654 8.014943 5.652752 4.867604 47 H 5.846810 9.645698 11.408604 3.494073 8.907303 48 H 4.844189 7.734517 9.889050 3.495066 7.260423 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071286 0.000000 15 C 1.505874 2.910063 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816920 4.490681 17 C 3.574138 3.638706 1.397078 3.634498 4.922510 18 C 3.676111 4.454742 5.914301 4.280854 2.220988 19 C 4.439018 4.407575 2.451902 4.836562 5.829146 20 C 4.748553 4.805073 2.442744 4.687705 6.175441 21 C 4.909779 2.534112 3.633827 6.128841 5.438504 22 C 3.914295 4.586415 6.197462 4.757161 2.438840 23 C 5.073919 5.089429 2.798059 5.179640 6.532026 24 C 4.942441 5.578943 7.052960 5.334126 3.584943 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173926 6.692789 8.339543 6.622337 4.732150 27 C 5.223012 5.861347 7.080264 5.364573 4.123105 28 C 7.365748 7.827392 9.446220 7.695324 5.979722 29 C 6.585777 7.126735 8.350250 6.638740 5.508795 30 C 7.548148 8.022596 9.456595 7.707642 6.309808 31 C 8.922527 9.346101 10.756618 9.013129 7.720207 32 H 1.094174 2.815654 2.634019 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149215 2.577145 34 H 2.767886 1.089831 2.828911 4.236839 3.132220 35 H 2.167270 4.189829 3.543721 1.090961 2.747685 36 H 2.172211 4.239966 2.697132 1.092981 3.442974 37 H 2.164234 4.703044 4.012202 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786410 3.751430 39 H 3.765823 3.871014 2.130968 3.652406 4.951292 40 H 5.148228 5.092752 3.427750 5.610325 6.468227 41 H 5.633060 5.711791 3.427783 5.396661 7.033687 42 H 5.102966 2.873783 3.942854 6.408160 5.625384 43 H 4.948132 5.465979 7.199550 5.796264 3.498655 44 H 6.490795 4.461880 5.037060 7.289112 6.982486 45 H 6.362262 6.847315 8.599786 6.940651 4.864054 46 H 4.569758 5.288945 6.245881 4.588753 3.715523 47 H 8.305371 8.716429 10.424833 8.676530 6.876317 48 H 7.048095 7.575065 8.606604 6.958414 6.138914 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647079 6.825852 0.000000 19 C 1.385328 2.783653 8.006261 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780708 4.309384 6.825481 4.542746 4.997958 22 C 6.662409 7.301424 1.373774 8.015109 8.567303 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923584 7.808575 1.470283 9.274599 9.176904 25 C 4.911553 4.343185 7.248868 5.584717 5.077657 26 C 9.128323 9.159846 2.511315 10.495022 10.526217 27 C 8.135634 7.601530 2.482541 9.435218 8.970662 28 C 10.326778 10.156983 3.780646 11.685564 11.535909 29 C 9.456878 8.770531 3.762593 10.739596 10.129445 30 C 10.480115 9.988391 4.273819 11.802708 11.361772 31 C 11.826359 11.206991 5.702428 13.134451 12.570568 32 H 2.737663 3.857595 4.307773 3.969229 4.824958 33 H 4.139918 4.492673 3.629316 5.471883 5.749297 34 H 2.893154 4.122405 4.795672 4.169476 5.116981 35 H 4.552604 3.846624 4.097758 5.571056 4.995227 36 H 3.350584 3.008892 5.347732 4.132566 3.848753 37 H 4.529779 4.636194 4.297513 5.491712 5.579580 38 H 4.023314 2.901059 4.937641 5.078279 4.221733 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656464 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713553 4.803090 7.100291 4.404019 5.371266 43 H 7.581158 8.341251 2.220493 8.922881 9.593642 44 H 5.797980 4.893555 7.951647 6.367811 5.534693 45 H 9.244435 9.545277 2.745951 10.615007 10.887048 46 H 7.382714 6.651838 2.670352 8.635602 8.007161 47 H 11.252812 11.182400 4.655924 12.621098 12.560749 48 H 9.802679 8.859488 4.629925 11.029800 10.184010 21 22 23 24 25 21 C 0.000000 22 C 6.877408 0.000000 23 C 5.077685 8.854581 0.000000 24 C 7.818455 2.538797 9.810923 0.000000 25 C 2.090848 7.664107 5.633177 7.941850 0.000000 26 C 8.836257 3.026366 11.107239 1.403722 9.031654 27 C 8.013032 3.777846 9.779422 1.403186 7.785661 28 C 9.878598 4.410258 12.213926 2.425888 9.860541 29 C 9.146686 4.959906 11.014507 2.426737 8.728239 30 C 10.024517 5.219503 12.177645 2.803734 9.726756 31 C 11.251698 6.624502 13.448959 4.232362 10.804437 32 H 4.950404 4.211526 4.843386 5.688449 6.038292 33 H 3.198678 3.825804 6.132201 4.658560 3.871194 34 H 2.647012 4.614401 5.108436 6.060775 4.137700 35 H 6.409804 4.870115 5.729247 4.901187 6.526828 36 H 6.153734 5.781046 4.317532 6.398682 6.581934 37 H 7.009681 4.633133 5.933629 5.357221 7.592942 38 H 3.677271 5.672004 5.125400 5.631689 3.139260 39 H 4.688475 7.286265 3.373036 7.433571 4.278381 40 H 5.056703 8.514596 2.162696 9.988517 6.335444 41 H 5.779972 9.440093 2.145456 9.849836 5.541082 42 H 1.081146 6.945635 5.174982 8.208244 3.150454 43 H 7.615728 1.080602 9.825932 2.949027 8.472643 44 H 3.136572 8.481970 6.223819 8.503494 1.081481 45 H 8.966071 2.728993 11.346191 2.165737 9.388023 46 H 7.435868 4.043640 8.881159 2.147223 7.106096 47 H 10.715374 5.069226 13.200433 3.408799 10.756703 48 H 9.492258 5.901961 11.172485 3.409933 8.851716 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810327 6.141199 8.078241 7.520687 8.394317 33 H 5.713473 5.001620 6.822964 6.236902 7.054130 34 H 7.069086 6.543795 8.293917 7.849690 8.644638 35 H 6.250651 4.675014 7.189172 5.864109 7.028514 36 H 7.703209 6.355226 8.761110 7.597283 8.719948 37 H 6.535896 5.526838 7.629449 6.781062 7.741265 38 H 6.938609 5.313952 7.798641 6.389037 7.563721 39 H 8.814417 7.047747 9.703759 8.124358 9.401530 40 H 11.150251 10.257151 12.389607 11.588984 12.596390 41 H 11.225206 9.512342 12.161992 10.593510 11.879513 42 H 9.158279 8.561672 10.280625 9.751121 10.556113 43 H 2.918298 4.324921 4.255246 5.325343 5.301184 44 H 9.591105 8.198667 10.307753 9.020198 10.049617 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794537 0.000000 33 H 8.373039 3.252746 0.000000 34 H 10.007023 2.606951 1.778978 0.000000 35 H 8.269736 3.059444 4.264344 4.748571 0.000000 36 H 9.998892 2.497141 4.716198 4.527708 1.776072 37 H 9.049502 2.474157 4.854296 4.877784 1.774177 38 H 8.732552 4.034367 2.600162 3.460763 3.491315 39 H 10.551440 4.317829 4.530157 4.581356 3.545449 40 H 13.954847 4.493961 6.149607 4.650795 6.440390 41 H 13.025456 5.804776 6.602337 6.116548 5.557054 42 H 11.829242 4.915046 3.581077 2.547074 6.845658 43 H 6.635594 5.143538 4.668213 5.397297 5.925755 44 H 11.030413 6.969232 4.766144 5.189907 7.121403 45 H 4.580939 6.844473 5.882209 7.062627 6.728492 46 H 4.596871 5.573621 4.553866 6.064283 3.794987 47 H 2.675999 8.956167 7.691940 9.118019 8.215965 48 H 2.676148 8.048897 6.751346 8.391001 6.068210 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989154 4.821376 0.000000 39 H 3.168940 4.710456 2.413389 0.000000 40 H 4.934382 6.134923 6.056882 4.951040 0.000000 41 H 4.520618 6.287831 4.769803 2.498790 4.300467 42 H 6.420544 7.187151 4.508543 5.358089 4.699653 43 H 6.815102 5.591655 6.668417 8.347600 9.354149 44 H 7.265828 8.338632 3.663345 4.662975 7.153764 45 H 8.025263 6.770213 7.443571 9.311911 11.181370 46 H 5.509617 4.888280 4.440167 6.042387 9.509566 47 H 9.753405 8.555311 8.815499 10.755940 13.287137 48 H 7.833269 7.177211 6.498416 8.107815 11.936830 41 42 43 44 45 41 H 0.000000 42 H 6.242995 0.000000 43 H 10.485620 7.610925 0.000000 44 H 5.809026 4.167619 9.292773 0.000000 45 H 11.658362 9.165663 2.251689 10.029535 0.000000 46 H 8.501170 8.046103 4.797912 7.495412 4.298277 47 H 13.209104 11.070129 4.702117 11.209859 2.451772 48 H 10.543348 10.184166 6.347933 9.027618 4.959753 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740247 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5490064527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2231 2080. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3104 1662. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000003261 -0.000002133 2 9 0.000000367 -0.000002424 -0.000000694 3 9 -0.000000169 0.000001399 -0.000000075 4 8 -0.000000228 0.000001485 0.000000610 5 7 -0.000000002 -0.000001095 0.000003129 6 7 0.000000177 -0.000000216 -0.000001434 7 7 -0.000000192 0.000000398 0.000003772 8 7 -0.000000002 -0.000001224 0.000005492 9 7 -0.000000357 0.000002587 -0.000000178 10 6 0.000000003 0.000000056 0.000000096 11 6 0.000000094 -0.000000388 -0.000001730 12 6 0.000000133 -0.000001448 0.000001393 13 6 -0.000000035 0.000000424 0.000000076 14 6 -0.000000014 0.000001122 -0.000002937 15 6 0.000000269 -0.000001105 -0.000001735 16 6 0.000000097 -0.000000845 -0.000000317 17 6 -0.000000325 0.000002012 0.000000366 18 6 0.000000192 -0.000001213 -0.000001598 19 6 0.000000094 -0.000000543 -0.000000400 20 6 -0.000000334 0.000002380 0.000000379 21 6 -0.000000011 -0.000001853 0.000004066 22 6 0.000000472 -0.000002892 -0.000002010 23 6 -0.000000159 0.000001093 -0.000000047 24 6 0.000000093 -0.000000433 -0.000001274 25 6 -0.000000339 0.000000272 0.000005410 26 6 0.000000216 -0.000001356 -0.000001453 27 6 -0.000000140 0.000001288 -0.000000812 28 6 0.000000133 -0.000000607 -0.000001080 29 6 -0.000000337 0.000002070 -0.000000582 30 6 -0.000000167 0.000001136 -0.000000707 31 6 -0.000000131 0.000001964 -0.000000469 32 1 0.000000281 -0.000001409 -0.000002169 33 1 0.000000161 -0.000001528 0.000001488 34 1 0.000000305 -0.000002599 0.000000957 35 1 -0.000000174 0.000002134 -0.000002528 36 1 -0.000000088 0.000001609 -0.000002968 37 1 0.000000088 0.000000740 -0.000004224 38 1 -0.000000313 0.000001602 0.000001892 39 1 -0.000000436 0.000003006 0.000000709 40 1 0.000000244 -0.000001550 -0.000000715 41 1 -0.000000520 0.000003636 0.000000645 42 1 0.000000295 -0.000003153 0.000003612 43 1 0.000000603 -0.000003915 -0.000002140 44 1 -0.000000438 0.000001192 0.000006323 45 1 0.000000481 -0.000002667 -0.000001828 46 1 -0.000000229 0.000002004 -0.000000681 47 1 0.000000253 -0.000001301 -0.000001306 48 1 -0.000000447 0.000003412 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001711 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 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 54 DE= -3.68D-11 DEPred=-2.34D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00221 0.00269 0.00341 0.00493 Eigenvalues --- 0.00538 0.00985 0.01200 0.01401 0.01490 Eigenvalues --- 0.01798 0.01867 0.01905 0.02050 0.02064 Eigenvalues --- 0.02125 0.02133 0.02159 0.02169 0.02175 Eigenvalues --- 0.02183 0.02189 0.02203 0.02208 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02452 Eigenvalues --- 0.02475 0.02507 0.02929 0.03828 0.04742 Eigenvalues --- 0.04832 0.04907 0.05467 0.05593 0.05679 Eigenvalues --- 0.05832 0.05957 0.06026 0.06458 0.06785 Eigenvalues --- 0.07186 0.08030 0.08847 0.09348 0.12362 Eigenvalues --- 0.14381 0.14818 0.15093 0.15906 0.16002 Eigenvalues --- 0.16004 0.16005 0.16012 0.16015 0.16032 Eigenvalues --- 0.16063 0.16097 0.16389 0.16695 0.17366 Eigenvalues --- 0.18120 0.18428 0.19693 0.20894 0.21968 Eigenvalues --- 0.22485 0.22792 0.23125 0.23663 0.24043 Eigenvalues --- 0.24174 0.24461 0.24852 0.24962 0.25026 Eigenvalues --- 0.25445 0.25846 0.26042 0.26273 0.26770 Eigenvalues --- 0.27797 0.28392 0.29296 0.30118 0.31737 Eigenvalues --- 0.32110 0.32970 0.33561 0.34448 0.34495 Eigenvalues --- 0.34502 0.34556 0.34790 0.34901 0.35167 Eigenvalues --- 0.35399 0.35403 0.35454 0.35482 0.35514 Eigenvalues --- 0.35539 0.35615 0.35890 0.36088 0.36227 Eigenvalues --- 0.37429 0.41324 0.41883 0.42320 0.42390 Eigenvalues --- 0.42749 0.43409 0.44179 0.45761 0.46079 Eigenvalues --- 0.46539 0.46978 0.47179 0.47560 0.47619 Eigenvalues --- 0.47745 0.48593 0.49613 0.51640 0.52396 Eigenvalues --- 0.53099 0.55249 0.55776 0.56838 0.61059 Eigenvalues --- 0.63110 0.65157 1.25662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.14560242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28092 0.71908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 -0.00000 0.00000 0.00000 3.30715 R2 3.23542 -0.00000 0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 0.00000 0.00000 -0.00000 0.00000 1.84691 R7 2.55380 0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 0.00000 0.00000 -0.00000 0.00000 2.73970 R9 2.53620 0.00000 0.00000 -0.00000 0.00000 2.53620 R10 2.45462 0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 0.00000 0.00000 2.60319 R12 2.50145 0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 -0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55777 -0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 0.00000 -0.00000 0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90093 0.00000 0.00000 -0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 0.00000 0.00000 -0.00000 0.00000 2.84569 R21 2.06769 0.00000 -0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 -0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 0.00000 0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 -0.00000 0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 0.00000 0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 -0.00000 0.00000 -0.00000 2.04204 R40 2.65265 0.00000 0.00000 -0.00000 0.00000 2.65265 R41 2.65164 0.00000 0.00000 -0.00000 0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R43 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 -0.00000 -0.00000 0.00000 -0.00000 2.61891 R46 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64949 0.00000 -0.00000 0.00000 0.00000 2.64949 R50 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1.98163 0.00000 0.00000 -0.00000 -0.00000 1.98163 A37 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A38 2.19310 0.00000 0.00000 0.00000 0.00000 2.19310 A39 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A41 2.15837 -0.00000 -0.00000 0.00000 0.00000 2.15837 A42 2.13457 -0.00000 0.00000 -0.00000 0.00000 2.13457 A43 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 A44 2.09215 0.00000 -0.00000 -0.00000 -0.00000 2.09215 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07738 -0.00000 -0.00000 0.00000 -0.00000 2.07738 A47 2.20588 0.00000 0.00000 -0.00000 0.00000 2.20588 A48 2.04874 0.00000 0.00000 -0.00000 -0.00000 2.04874 A49 2.11045 -0.00000 0.00000 -0.00000 -0.00000 2.11045 A50 2.12400 0.00000 -0.00000 0.00000 0.00000 2.12400 A51 2.06654 0.00000 -0.00000 0.00000 -0.00000 2.06654 A52 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A53 2.09548 0.00000 0.00000 -0.00000 0.00000 2.09548 A54 1.92718 -0.00000 -0.00000 0.00000 -0.00000 1.92718 A55 2.14410 -0.00000 -0.00000 -0.00000 -0.00000 2.14410 A56 2.21189 0.00000 0.00000 0.00000 0.00000 2.21189 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10549 -0.00000 -0.00000 0.00000 -0.00000 2.10549 A59 2.25459 0.00000 0.00000 -0.00000 0.00000 2.25459 A60 2.06904 -0.00000 -0.00000 0.00000 0.00000 2.06904 A61 2.08499 -0.00000 0.00000 -0.00000 -0.00000 2.08499 A62 2.12915 0.00000 0.00000 -0.00000 -0.00000 2.12915 A63 2.12564 0.00000 0.00000 -0.00000 0.00000 2.12564 A64 2.08582 -0.00000 -0.00000 0.00000 -0.00000 2.08582 A65 2.07173 0.00000 -0.00000 0.00000 -0.00000 2.07173 A66 2.00205 0.00000 0.00000 -0.00000 0.00000 2.00205 A67 2.12292 -0.00000 -0.00000 0.00000 -0.00000 2.12292 A68 2.15821 0.00000 0.00000 -0.00000 0.00000 2.15821 A69 2.10998 0.00000 -0.00000 0.00000 0.00000 2.10998 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07116 -0.00000 -0.00000 0.00000 -0.00000 2.07116 A72 2.11076 0.00000 0.00000 0.00000 0.00000 2.11076 A73 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0.00000 -0.00000 -0.72433 D7 1.39826 -0.00000 -0.00000 0.00000 -0.00000 1.39826 D8 3.11368 0.00000 0.00000 -0.00000 0.00000 3.11368 D9 -0.00116 0.00000 -0.00000 0.00000 -0.00000 -0.00116 D10 -0.98186 0.00000 0.00000 -0.00000 0.00000 -0.98186 D11 1.10510 0.00000 0.00000 -0.00000 0.00000 1.10510 D12 -3.12001 0.00000 0.00000 -0.00000 0.00000 -3.12001 D13 2.12664 0.00000 0.00000 -0.00000 0.00000 2.12664 D14 -2.06959 0.00000 0.00000 -0.00000 0.00000 -2.06959 D15 -0.01152 0.00000 0.00000 -0.00000 0.00000 -0.01152 D16 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D17 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D18 -3.11510 -0.00000 -0.00000 0.00000 -0.00000 -3.11510 D19 0.03336 0.00000 -0.00000 0.00000 -0.00000 0.03336 D20 -0.00802 -0.00000 -0.00000 0.00000 -0.00000 -0.00802 D21 -3.12015 -0.00000 -0.00000 0.00000 -0.00000 -3.12015 D22 0.00511 0.00000 0.00000 -0.00000 0.00000 0.00511 D23 -3.13609 0.00000 0.00000 -0.00000 0.00000 -3.13609 D24 0.00587 0.00000 0.00000 -0.00000 0.00000 0.00587 D25 -3.14037 0.00000 0.00000 -0.00000 0.00000 -3.14037 D26 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D27 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D28 -0.00811 -0.00000 -0.00000 0.00000 0.00000 -0.00811 D29 3.13825 -0.00000 -0.00000 0.00000 -0.00000 3.13825 D30 -0.92270 0.00000 0.00000 -0.00000 0.00000 -0.92269 D31 1.24799 0.00000 0.00000 -0.00000 0.00000 1.24799 D32 -2.98731 0.00000 0.00000 -0.00000 0.00000 -2.98731 D33 -2.99286 0.00000 0.00000 -0.00000 0.00000 -2.99286 D34 -0.82218 0.00000 0.00000 -0.00000 0.00000 -0.82217 D35 1.22571 0.00000 0.00000 -0.00000 0.00000 1.22571 D36 1.17348 0.00000 0.00000 -0.00000 0.00000 1.17348 D37 -2.93902 0.00000 0.00000 -0.00000 0.00000 -2.93902 D38 -0.89113 0.00000 0.00000 -0.00000 0.00000 -0.89113 D39 1.15773 0.00000 0.00000 -0.00000 0.00000 1.15773 D40 -0.92690 0.00000 0.00000 -0.00000 0.00000 -0.92690 D41 -3.02690 0.00000 0.00000 -0.00000 0.00000 -3.02690 D42 -3.07473 -0.00000 0.00000 -0.00000 0.00000 -3.07473 D43 1.12382 -0.00000 0.00000 -0.00000 0.00000 1.12382 D44 -0.97618 -0.00000 0.00000 -0.00000 0.00000 -0.97618 D45 -0.96837 0.00000 0.00000 -0.00000 0.00000 -0.96837 D46 -3.05300 0.00000 0.00000 -0.00000 0.00000 -3.05300 D47 1.13018 0.00000 0.00000 -0.00000 0.00000 1.13018 D48 -3.09864 0.00000 0.00000 -0.00000 0.00000 -3.09864 D49 0.04811 0.00000 0.00000 -0.00000 0.00000 0.04811 D50 1.12437 0.00000 0.00000 -0.00000 0.00000 1.12437 D51 -2.01206 0.00000 0.00000 -0.00000 0.00000 -2.01206 D52 -0.98839 0.00000 0.00000 -0.00000 0.00000 -0.98839 D53 2.15837 0.00000 0.00000 -0.00000 0.00000 2.15837 D54 1.12776 -0.00000 0.00000 -0.00000 0.00000 1.12776 D55 -0.97538 -0.00000 0.00000 -0.00000 0.00000 -0.97538 D56 -3.06341 -0.00000 0.00000 -0.00000 0.00000 -3.06341 D57 -1.07221 -0.00000 0.00000 -0.00000 0.00000 -1.07221 D58 3.10784 -0.00000 0.00000 -0.00000 0.00000 3.10784 D59 1.01980 -0.00000 0.00000 -0.00000 0.00000 1.01980 D60 -3.11775 0.00000 0.00000 -0.00000 0.00000 -3.11775 D61 1.06229 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-0.00000 0.00000 0.00212 D80 -3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D81 -0.00082 0.00000 -0.00000 0.00000 -0.00000 -0.00082 D82 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D83 3.13227 -0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D86 3.14091 0.00000 -0.00000 0.00000 0.00000 3.14091 D87 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D88 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D89 -3.10203 -0.00000 -0.00000 0.00000 0.00000 -3.10203 D90 0.04006 0.00000 -0.00000 0.00000 0.00000 0.04006 D91 0.04000 0.00000 -0.00000 0.00000 0.00000 0.04000 D92 -3.10110 0.00000 -0.00000 0.00000 0.00000 -3.10110 D93 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D94 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00168 D95 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D96 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00230 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13792 -0.00000 -0.00000 0.00000 -0.00000 3.13792 D101 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D102 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D103 0.00127 0.00000 -0.00000 0.00000 0.00000 0.00127 D104 -3.13747 -0.00000 -0.00000 0.00000 0.00000 -3.13747 D105 3.14021 -0.00000 -0.00000 0.00000 -0.00000 3.14021 D106 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D107 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D108 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D109 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D110 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D111 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D112 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D113 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D114 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D115 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D118 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D120 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D121 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D122 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.006627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717872 2.564706 2 9 0 -3.568995 -1.136253 1.734972 3 9 0 -7.011159 -1.111542 -1.434109 4 8 0 -0.872856 0.284393 -1.260930 5 7 0 -2.126675 2.041243 0.724864 6 7 0 1.549209 -1.019194 0.232241 7 7 0 -1.818845 2.740860 -0.389629 8 7 0 -3.479266 3.763345 0.741562 9 7 0 8.655407 0.942032 -1.668806 10 6 0 -1.560502 -0.211989 -0.139697 11 6 0 -0.887457 -1.564352 0.258219 12 6 0 -1.435350 0.802075 1.022201 13 6 0 -3.037914 -0.458875 -0.475622 14 6 0 -0.806236 -2.517882 -0.937046 15 6 0 0.477594 -1.385491 0.868384 16 6 0 -3.968927 -0.904556 0.464190 17 6 0 -3.519235 -0.247328 -1.769996 18 6 0 2.651310 -0.970682 1.057262 19 6 0 -5.304495 -1.131193 0.174317 20 6 0 -4.851243 -0.460893 -2.112336 21 6 0 -3.117588 2.662607 1.383061 22 6 0 2.403742 -1.319053 2.362866 23 6 0 -5.722947 -0.899780 -1.127796 24 6 0 3.947360 -0.565844 0.493265 25 6 0 -2.660272 3.761318 -0.336050 26 6 0 5.116529 -0.541421 1.269721 27 6 0 4.027029 -0.191561 -0.856733 28 6 0 6.327429 -0.154877 0.719776 29 6 0 5.232993 0.196679 -1.418476 30 6 0 6.393161 0.217646 -0.631512 31 6 0 7.640008 0.616859 -1.203333 32 1 0 -1.528565 -2.012036 1.023580 33 1 0 -0.376926 1.026116 1.177605 34 1 0 -1.856335 0.404362 1.945416 35 1 0 -0.152231 -2.106325 -1.707173 36 1 0 -1.797648 -2.681895 -1.366943 37 1 0 -0.405870 -3.483742 -0.618093 38 1 0 -1.069505 1.239954 -1.319483 39 1 0 -2.815157 0.087538 -2.523265 40 1 0 -5.989612 -1.475647 0.939695 41 1 0 -5.211312 -0.293217 -3.121109 42 1 0 -3.531333 2.288414 2.309166 43 1 0 3.086902 -1.363074 3.198962 44 1 0 -2.673961 4.525979 -1.100712 45 1 0 5.087933 -0.828874 2.315441 46 1 0 3.125174 -0.209356 -1.458014 47 1 0 7.224519 -0.140428 1.329424 48 1 0 5.282705 0.484627 -2.463255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437247 0.000000 3 F 8.752679 4.678908 0.000000 4 O 4.613186 4.273504 6.297412 0.000000 5 N 5.079077 3.632780 6.201565 2.932911 0.000000 6 N 2.562356 5.335533 8.721534 3.129743 4.808438 7 N 5.934014 4.754888 6.549203 2.772777 1.351413 8 N 7.159805 5.000098 6.400964 4.786068 2.189843 9 N 9.352927 12.858499 15.802327 9.559637 11.099154 10 C 3.863231 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675543 2.969445 6.386316 2.407713 1.449785 13 C 5.018425 2.372260 4.139004 2.420048 2.919267 14 C 3.915008 4.084289 6.381687 2.821716 5.029028 15 C 1.750069 4.145838 7.839512 3.024269 4.306428 16 C 5.229859 1.352226 3.591875 3.738354 3.484189 17 C 6.259961 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259306 9.979484 4.401020 5.657856 19 C 6.536609 2.334015 2.345234 4.868597 4.523936 20 C 7.405398 4.111210 2.355541 4.136170 4.661938 21 C 5.962458 3.841738 6.110691 4.205402 1.342097 22 C 1.712112 6.008432 10.153839 5.141890 5.873612 23 C 7.497729 3.590386 1.340955 4.994334 5.001514 24 C 3.979284 7.639555 11.140094 5.199479 6.613958 25 C 7.076209 5.394545 6.624253 4.017371 2.090197 26 C 4.703063 8.718292 12.438511 6.554303 7.709152 27 C 4.976765 8.081396 11.091498 4.939512 6.734607 28 C 6.078092 9.996647 13.545198 7.480659 8.734693 29 C 6.294398 9.444361 12.313852 6.108511 7.884228 30 C 6.767270 10.328497 13.493951 7.293533 8.817759 31 C 8.191912 11.719591 14.754570 8.519549 10.056586 32 H 2.767319 2.331615 6.075357 3.304925 4.108046 33 H 3.275020 3.895614 7.443365 2.596642 2.072939 34 H 3.418425 2.313221 6.347549 3.355932 2.059663 35 H 4.383570 4.946077 6.936069 2.536526 5.197649 36 H 4.783602 3.892114 5.445294 3.108913 5.176094 37 H 3.819276 4.588353 7.065626 3.850994 5.940553 38 H 5.210559 4.606898 6.391081 0.977341 2.437013 39 H 6.470276 4.494276 4.497831 2.324817 3.852443 40 H 6.937959 2.570416 2.609804 5.841376 5.228475 41 H 8.361063 5.195135 2.599053 4.755638 5.454924 42 H 5.869758 3.472674 6.138486 4.881515 2.131706 43 H 2.446337 6.818774 11.113031 6.187444 6.700143 44 H 8.009455 6.395550 7.120680 4.610933 3.131479 45 H 4.434115 8.681810 12.669927 7.039943 7.925786 46 H 4.908622 7.474370 10.176432 4.033221 6.116541 47 H 6.776474 10.846939 14.533916 8.512220 9.621331 48 H 7.118123 9.930003 12.439694 6.275079 8.214991 6 7 8 9 10 6 N 0.000000 7 N 5.086110 0.000000 8 N 6.958278 2.254343 0.000000 9 N 7.613044 10.704300 12.689364 0.000000 10 C 3.234225 2.974647 4.501283 10.393976 0.000000 11 C 2.497041 4.452195 5.944362 10.052943 1.562117 12 C 3.584501 2.428830 3.609081 10.444352 1.547254 13 C 4.675117 3.425176 4.416274 11.837229 1.535104 14 C 3.026784 5.383252 7.029695 10.100949 2.553786 15 C 1.298927 4.887024 6.494869 8.873068 2.558743 16 C 5.524198 4.317512 4.701702 12.935740 2.577759 17 C 5.503985 3.704863 4.732338 12.233018 2.548678 18 C 1.377549 5.987598 7.752074 6.865792 4.443837 19 C 6.854863 5.240285 5.254496 14.232857 3.867948 20 C 6.839190 4.734383 5.279322 13.586556 3.844767 21 C 6.054670 2.198928 1.324370 12.283227 3.606468 22 C 2.315104 6.472199 7.941610 7.774973 4.817016 23 C 7.399204 5.388985 5.502121 14.505931 4.333053 24 C 2.454544 6.705439 8.599901 5.395735 5.555393 25 C 6.394996 1.323708 1.353515 11.737512 4.127375 26 C 3.745718 7.850237 9.627961 4.833139 6.832109 27 C 2.830271 6.556792 8.633672 4.833878 5.633388 28 C 4.880177 8.716528 10.560502 3.511127 7.934823 29 C 4.215861 7.567021 9.658692 3.511571 6.924873 30 C 5.073432 8.594310 10.579325 2.592001 7.980427 31 C 6.468028 9.728484 11.718415 1.163373 9.298801 32 H 3.329361 4.967036 6.102442 10.940235 2.143456 33 H 2.964288 2.734172 4.160176 9.470595 2.160796 34 H 4.069300 3.303493 3.919941 11.128720 2.194334 35 H 2.799657 5.292327 7.177638 9.320325 2.833499 36 H 4.064900 5.510160 6.986755 11.067535 2.768177 37 H 3.258742 6.387047 7.988410 10.138945 3.502343 38 H 3.790680 1.918035 4.052450 9.735744 1.934195 39 H 5.278764 3.547557 4.961017 11.534041 2.710216 40 H 7.585687 6.077938 5.812756 15.070701 4.730638 41 H 7.581334 5.308054 5.863096 13.997175 4.714216 42 H 6.408260 3.228129 2.153025 12.890059 4.016606 43 H 3.359195 7.333936 8.685249 7.747059 5.836951 44 H 7.096539 2.103215 2.150372 11.896301 4.961016 45 H 4.110780 8.231889 9.846952 5.633578 7.114066 46 H 2.448768 5.855642 8.014930 5.652752 4.867599 47 H 5.846810 9.645693 11.408594 3.494073 8.907302 48 H 4.844189 7.734503 9.889033 3.495066 7.260418 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910062 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816922 4.490681 17 C 3.574138 3.638707 1.397078 3.634498 4.922510 18 C 3.676111 4.454738 5.914301 4.280855 2.220988 19 C 4.439018 4.407574 2.451902 4.836565 5.829146 20 C 4.748552 4.805073 2.442744 4.687706 6.175441 21 C 4.909779 2.534112 3.633828 6.128842 5.438503 22 C 3.914295 4.586414 6.197462 4.757160 2.438839 23 C 5.073919 5.089429 2.798059 5.179641 6.532026 24 C 4.942441 5.578937 7.052959 5.334128 3.584943 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173927 6.692784 8.339542 6.622338 4.732150 27 C 5.223012 5.861339 7.080263 5.364576 4.123104 28 C 7.365748 7.827386 9.446218 7.695326 5.979722 29 C 6.585777 7.126725 8.350247 6.638743 5.508795 30 C 7.548148 8.022588 9.456593 7.707645 6.309808 31 C 8.922527 9.346092 10.756616 9.013133 7.720207 32 H 1.094174 2.815655 2.634018 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149214 2.577144 34 H 2.767886 1.089831 2.828911 4.236839 3.132219 35 H 2.167270 4.189829 3.543723 1.090961 2.747685 36 H 2.172211 4.239966 2.697133 1.092981 3.442974 37 H 2.164234 4.703044 4.012203 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786409 3.751431 39 H 3.765822 3.871015 2.130969 3.652405 4.951293 40 H 5.148228 5.092752 3.427750 5.610328 6.468227 41 H 5.633059 5.711791 3.427783 5.396661 7.033687 42 H 5.102966 2.873783 3.942856 6.408161 5.625382 43 H 4.948132 5.465979 7.199549 5.796264 3.498655 44 H 6.490795 4.461880 5.037060 7.289112 6.982486 45 H 6.362262 6.847313 8.599786 6.940652 4.864054 46 H 4.569757 5.288936 6.245879 4.588757 3.715522 47 H 8.305372 8.716423 10.424832 8.676532 6.876317 48 H 7.048095 7.575054 8.606601 6.958418 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647078 6.825852 0.000000 19 C 1.385328 2.783653 8.006260 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780708 4.309387 6.825476 4.542747 4.997961 22 C 6.662408 7.301424 1.373774 8.015107 8.567303 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923583 7.808575 1.470283 9.274598 9.176905 25 C 4.911552 4.343186 7.248866 5.584717 5.077658 26 C 9.128321 9.159846 2.511315 10.495021 10.526218 27 C 8.135632 7.601530 2.482541 9.435216 8.970663 28 C 10.326775 10.156983 3.780646 11.685563 11.535910 29 C 9.456875 8.770530 3.762593 10.739595 10.129445 30 C 10.480113 9.988390 4.273819 11.802706 11.361772 31 C 11.826357 11.206990 5.702428 13.134450 12.570568 32 H 2.737662 3.857594 4.307773 3.969229 4.824956 33 H 4.139918 4.492673 3.629312 5.471883 5.749297 34 H 2.893154 4.122406 4.795668 4.169476 5.116981 35 H 4.552607 3.846625 4.097759 5.571059 4.995229 36 H 3.350587 3.008892 5.347733 4.132570 3.848754 37 H 4.529781 4.636194 4.297515 5.491714 5.579580 38 H 4.023314 2.901059 4.937641 5.078278 4.221733 39 H 3.352659 1.084100 6.619839 3.867694 2.148321 40 H 2.153002 3.867034 8.656463 1.083437 3.411818 41 H 3.843387 2.165810 8.929646 3.401576 1.084153 42 H 3.713554 4.803093 7.100285 4.404021 5.371270 43 H 7.581156 8.341252 2.220493 8.922880 9.593642 44 H 5.797979 4.893556 7.951645 6.367810 5.534693 45 H 9.244434 9.545278 2.745952 10.615006 10.887049 46 H 7.382712 6.651837 2.670352 8.635601 8.007161 47 H 11.252810 11.182400 4.655924 12.621096 12.560749 48 H 9.802676 8.859487 4.629925 11.029799 10.184010 21 22 23 24 25 21 C 0.000000 22 C 6.877406 0.000000 23 C 5.077687 8.854580 0.000000 24 C 7.818447 2.538797 9.810922 0.000000 25 C 2.090848 7.664108 5.633177 7.941844 0.000000 26 C 8.836250 3.026366 11.107239 1.403722 9.031649 27 C 8.013020 3.777846 9.779422 1.403186 7.785650 28 C 9.878589 4.410259 12.213926 2.425888 9.860534 29 C 9.146672 4.959906 11.014507 2.426737 8.728226 30 C 10.024504 5.219503 12.177644 2.803734 9.726744 31 C 11.251684 6.624502 13.448959 4.232362 10.804424 32 H 4.950405 4.211526 4.843385 5.688450 6.038293 33 H 3.198678 3.825805 6.132201 4.658552 3.871194 34 H 2.647012 4.614399 5.108436 6.060768 4.137700 35 H 6.409805 4.870114 5.729250 4.901189 6.526828 36 H 6.153736 5.781045 4.317534 6.398684 6.581934 37 H 7.009682 4.633132 5.933631 5.357224 7.592942 38 H 3.677272 5.672007 5.125400 5.631687 3.139261 39 H 4.688478 7.286266 3.373036 7.433572 4.278383 40 H 5.056703 8.514594 2.162696 9.988515 6.335443 41 H 5.779975 9.440093 2.145456 9.849837 5.541084 42 H 1.081146 6.945633 5.174985 8.208235 3.150454 43 H 7.615727 1.080602 9.825931 2.949027 8.472645 44 H 3.136572 8.481971 6.223818 8.503488 1.081481 45 H 8.966066 2.728994 11.346191 2.165737 9.388021 46 H 7.435856 4.043640 8.881159 2.147222 7.106084 47 H 10.715365 5.069226 13.200433 3.408799 10.756696 48 H 9.492242 5.901961 11.172485 3.409934 8.851700 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810328 6.141200 8.078242 7.520687 8.394317 33 H 5.713467 5.001609 6.822957 6.236890 7.054120 34 H 7.069080 6.543786 8.293910 7.849680 8.644629 35 H 6.250652 4.675017 7.189174 5.864113 7.028517 36 H 7.703211 6.355229 8.761112 7.597286 8.719951 37 H 6.535899 5.526843 7.629453 6.781069 7.741271 38 H 6.938609 5.313947 7.798639 6.389031 7.563717 39 H 8.814418 7.047747 9.703760 8.124358 9.401531 40 H 11.150249 10.257150 12.389604 11.588982 12.596388 41 H 11.225207 9.512343 12.161993 10.593511 11.879514 42 H 9.158270 8.561660 10.280614 9.751107 10.556100 43 H 2.918299 4.324921 4.255247 5.325343 5.301185 44 H 9.591101 8.198657 10.307745 9.020185 10.049606 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373028 3.252748 0.000000 34 H 10.007013 2.606952 1.778978 0.000000 35 H 8.269739 3.059444 4.264342 4.748571 0.000000 36 H 9.998895 2.497141 4.716197 4.527709 1.776072 37 H 9.049508 2.474157 4.854296 4.877784 1.774177 38 H 8.732547 4.034367 2.600162 3.460764 3.491314 39 H 10.551440 4.317828 4.530158 4.581357 3.545450 40 H 13.954845 4.493961 6.149606 4.650795 6.440394 41 H 13.025457 5.804774 6.602337 6.116548 5.557056 42 H 11.829227 4.915047 3.581076 2.547074 6.845658 43 H 6.635595 5.143537 4.668214 5.397295 5.925754 44 H 11.030399 6.969232 4.766144 5.189907 7.121402 45 H 4.580939 6.844474 5.882206 7.062623 6.728493 46 H 4.596871 5.573621 4.553854 6.064274 3.794991 47 H 2.676000 8.956167 7.691934 9.118012 8.215967 48 H 2.676148 8.048897 6.751333 8.390990 6.068214 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989153 4.821375 0.000000 39 H 3.168937 4.710455 2.413390 0.000000 40 H 4.934386 6.134926 6.056882 4.951040 0.000000 41 H 4.520618 6.287830 4.769803 2.498790 4.300467 42 H 6.420546 7.187152 4.508543 5.358092 4.699654 43 H 6.815101 5.591654 6.668420 8.347602 9.354147 44 H 7.265828 8.338632 3.663346 4.662977 7.153762 45 H 8.025263 6.770215 7.443572 9.311912 11.181368 46 H 5.509621 4.888286 4.440160 6.042387 9.509565 47 H 9.753406 8.555314 8.815498 10.755941 13.287134 48 H 7.833272 7.177218 6.498408 8.107814 11.936828 41 42 43 44 45 41 H 0.000000 42 H 6.242999 0.000000 43 H 10.485620 7.610922 0.000000 44 H 5.809027 4.167619 9.292776 0.000000 45 H 11.658363 9.165657 2.251689 10.029534 0.000000 46 H 8.501171 8.046091 4.797912 7.495400 4.298277 47 H 13.209105 11.070118 4.702118 11.209853 2.451772 48 H 10.543349 10.184150 6.347933 9.027601 4.959753 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740246 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5491463694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1347 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 591. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000513 -0.000003255 -0.000002071 2 9 0.000000377 -0.000002443 -0.000000674 3 9 -0.000000107 0.000001402 -0.000000063 4 8 -0.000000189 0.000001463 0.000000608 5 7 0.000000020 -0.000001255 0.000003247 6 7 0.000000328 -0.000000216 -0.000001397 7 7 -0.000000057 0.000000519 0.000003597 8 7 0.000000147 -0.000001388 0.000005387 9 7 -0.000000404 0.000002551 -0.000000162 10 6 0.000000055 0.000000071 0.000000050 11 6 0.000000073 -0.000000426 -0.000001772 12 6 0.000000174 -0.000001497 0.000001356 13 6 0.000000027 0.000000453 0.000000101 14 6 -0.000000018 0.000001109 -0.000002944 15 6 0.000000294 -0.000001075 -0.000001725 16 6 -0.000000003 -0.000000884 -0.000000238 17 6 -0.000000399 0.000002034 0.000000254 18 6 0.000000113 -0.000001215 -0.000001663 19 6 0.000000091 -0.000000544 -0.000000444 20 6 -0.000000373 0.000002364 0.000000427 21 6 -0.000000208 -0.000001597 0.000004025 22 6 0.000000517 -0.000002850 -0.000002060 23 6 -0.000000160 0.000001092 -0.000000079 24 6 0.000000100 -0.000000432 -0.000001256 25 6 -0.000000533 0.000000350 0.000005595 26 6 0.000000111 -0.000001354 -0.000001491 27 6 -0.000000183 0.000001252 -0.000000711 28 6 0.000000100 -0.000000659 -0.000000904 29 6 -0.000000495 0.000002049 -0.000000664 30 6 -0.000000257 0.000001096 -0.000000676 31 6 0.000000173 0.000002073 -0.000000601 32 1 0.000000259 -0.000001416 -0.000002140 33 1 0.000000198 -0.000001525 0.000001486 34 1 0.000000274 -0.000002620 0.000000994 35 1 -0.000000171 0.000002148 -0.000002525 36 1 -0.000000101 0.000001611 -0.000002971 37 1 0.000000087 0.000000743 -0.000004218 38 1 -0.000000348 0.000001626 0.000001913 39 1 -0.000000413 0.000003029 0.000000721 40 1 0.000000256 -0.000001558 -0.000000720 41 1 -0.000000509 0.000003641 0.000000662 42 1 0.000000300 -0.000003187 0.000003610 43 1 0.000000593 -0.000003910 -0.000002156 44 1 -0.000000409 0.000001152 0.000006342 45 1 0.000000477 -0.000002656 -0.000001836 46 1 -0.000000203 0.000002007 -0.000000683 47 1 0.000000296 -0.000001289 -0.000001312 48 1 -0.000000415 0.000003411 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006342 RMS 0.000001714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000057 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 55 DE= 2.77D-11 DEPred=-2.01D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00208 0.00276 0.00323 0.00490 Eigenvalues --- 0.00556 0.00987 0.01236 0.01402 0.01493 Eigenvalues --- 0.01799 0.01876 0.01910 0.02051 0.02065 Eigenvalues --- 0.02125 0.02133 0.02160 0.02170 0.02174 Eigenvalues --- 0.02182 0.02190 0.02202 0.02207 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02443 Eigenvalues --- 0.02473 0.02508 0.02930 0.03835 0.04745 Eigenvalues --- 0.04847 0.04927 0.05476 0.05589 0.05679 Eigenvalues --- 0.05842 0.05969 0.06054 0.06470 0.06795 Eigenvalues --- 0.07251 0.08029 0.08804 0.09345 0.12418 Eigenvalues --- 0.13779 0.14889 0.15253 0.15913 0.16003 Eigenvalues --- 0.16004 0.16006 0.16011 0.16015 0.16032 Eigenvalues --- 0.16071 0.16099 0.16401 0.16669 0.17377 Eigenvalues --- 0.18178 0.18554 0.19922 0.20612 0.21914 Eigenvalues --- 0.22467 0.22774 0.23146 0.23704 0.23993 Eigenvalues --- 0.24182 0.24470 0.24853 0.24962 0.25033 Eigenvalues --- 0.25467 0.25842 0.26032 0.26276 0.26783 Eigenvalues --- 0.27823 0.28412 0.29325 0.30052 0.31624 Eigenvalues --- 0.32174 0.32949 0.33477 0.34444 0.34497 Eigenvalues --- 0.34507 0.34547 0.34795 0.34897 0.35163 Eigenvalues --- 0.35400 0.35403 0.35466 0.35475 0.35516 Eigenvalues --- 0.35531 0.35610 0.35889 0.36092 0.36210 Eigenvalues --- 0.37486 0.41341 0.41612 0.42249 0.42424 Eigenvalues --- 0.42774 0.43438 0.44199 0.45585 0.45968 Eigenvalues --- 0.46536 0.46966 0.47212 0.47540 0.47640 Eigenvalues --- 0.47756 0.48616 0.49650 0.51769 0.52430 Eigenvalues --- 0.53130 0.55171 0.55771 0.56886 0.61112 Eigenvalues --- 0.62953 0.65077 1.25729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.56066910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50064 0.49936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 -0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 0.00000 -0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 -0.00000 0.00000 0.00000 2.73970 R9 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 -0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 -0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 0.00000 -0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R25 2.64009 0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 -0.00000 0.00000 -0.00000 2.06162 R27 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 -0.00000 0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59606 -0.00000 0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 -0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 -0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 -0.00000 -0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 0.00000 -0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64949 0.00000 -0.00000 0.00000 0.00000 2.64949 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69972 0.00000 -0.00000 0.00000 0.00000 2.69972 A1 1.56310 -0.00000 0.00000 -0.00000 -0.00000 1.56310 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 2.09787 0.00000 -0.00000 0.00000 0.00000 2.09787 A4 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 0.00000 0.00000 0.00000 0.00000 2.27472 A6 1.95698 -0.00000 -0.00000 -0.00000 -0.00000 1.95698 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79355 A8 1.79174 0.00000 0.00000 0.00000 0.00000 1.79174 A9 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A10 1.90492 0.00000 -0.00000 0.00000 -0.00000 1.90492 A11 1.93158 -0.00000 0.00000 0.00000 0.00000 1.93158 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90834 0.00000 0.00000 -0.00000 -0.00000 1.90834 A14 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A15 1.94243 0.00000 0.00000 0.00000 0.00000 1.94243 A16 1.97246 -0.00000 -0.00000 0.00000 0.00000 1.97246 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92004 -0.00000 -0.00000 0.00000 0.00000 1.92004 A19 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A20 1.87162 0.00000 0.00000 -0.00000 -0.00000 1.87162 A21 1.94723 0.00000 -0.00000 0.00000 0.00000 1.94723 A22 1.89202 -0.00000 0.00000 0.00000 0.00000 1.89202 A23 1.87701 -0.00000 -0.00000 -0.00000 -0.00000 1.87701 A24 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A25 1.94520 -0.00000 -0.00000 -0.00000 -0.00000 1.94520 A26 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A27 2.14826 0.00000 -0.00000 0.00000 -0.00000 2.14826 A28 2.10594 -0.00000 0.00000 -0.00000 -0.00000 2.10594 A29 2.02898 -0.00000 0.00000 0.00000 0.00000 2.02898 A30 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A31 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 -0.00000 0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 0.00000 0.00000 0.00000 0.00000 1.89940 A34 1.89624 0.00000 -0.00000 0.00000 0.00000 1.89624 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.98163 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D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D120 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D121 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 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=-1.268972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717869 2.564706 2 9 0 -3.568995 -1.136254 1.734972 3 9 0 -7.011159 -1.111543 -1.434109 4 8 0 -0.872856 0.284394 -1.260931 5 7 0 -2.126676 2.041243 0.724865 6 7 0 1.549209 -1.019193 0.232240 7 7 0 -1.818848 2.740861 -0.389628 8 7 0 -3.479268 3.763344 0.741564 9 7 0 8.655409 0.942028 -1.668806 10 6 0 -1.560502 -0.211988 -0.139697 11 6 0 -0.887457 -1.564351 0.258218 12 6 0 -1.435350 0.802075 1.022200 13 6 0 -3.037914 -0.458875 -0.475623 14 6 0 -0.806236 -2.517880 -0.937047 15 6 0 0.477594 -1.385490 0.868383 16 6 0 -3.968926 -0.904556 0.464190 17 6 0 -3.519235 -0.247328 -1.769997 18 6 0 2.651311 -0.970681 1.057262 19 6 0 -5.304494 -1.131194 0.174317 20 6 0 -4.851243 -0.460893 -2.112336 21 6 0 -3.117589 2.662607 1.383062 22 6 0 2.403741 -1.319051 2.362867 23 6 0 -5.722947 -0.899780 -1.127796 24 6 0 3.947360 -0.565844 0.493265 25 6 0 -2.660275 3.761318 -0.336048 26 6 0 5.116528 -0.541420 1.269722 27 6 0 4.027030 -0.191563 -0.856733 28 6 0 6.327430 -0.154877 0.719776 29 6 0 5.232995 0.196676 -1.418477 30 6 0 6.393162 0.217644 -0.631512 31 6 0 7.640010 0.616856 -1.203333 32 1 0 -1.528565 -2.012036 1.023579 33 1 0 -0.376927 1.026117 1.177604 34 1 0 -1.856334 0.404362 1.945416 35 1 0 -0.152230 -2.106323 -1.707174 36 1 0 -1.797647 -2.681893 -1.366945 37 1 0 -0.405869 -3.483741 -0.618094 38 1 0 -1.069507 1.239955 -1.319483 39 1 0 -2.815157 0.087538 -2.523265 40 1 0 -5.989611 -1.475648 0.939695 41 1 0 -5.211312 -0.293217 -3.121109 42 1 0 -3.531333 2.288413 2.309168 43 1 0 3.086901 -1.363071 3.198963 44 1 0 -2.673965 4.525979 -1.100710 45 1 0 5.087932 -0.828871 2.315442 46 1 0 3.125175 -0.209359 -1.458015 47 1 0 7.224519 -0.140427 1.329425 48 1 0 5.282707 0.484622 -2.463256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437246 0.000000 3 F 8.752678 4.678908 0.000000 4 O 4.613186 4.273504 6.297412 0.000000 5 N 5.079075 3.632779 6.201565 2.932911 0.000000 6 N 2.562357 5.335534 8.721534 3.129745 4.808439 7 N 5.934014 4.754888 6.549202 2.772777 1.351413 8 N 7.159802 5.000097 6.400963 4.786069 2.189843 9 N 9.352928 12.858500 15.802329 9.559638 11.099158 10 C 3.863230 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675541 2.969445 6.386316 2.407713 1.449785 13 C 5.018424 2.372260 4.139004 2.420048 2.919266 14 C 3.915009 4.084289 6.381687 2.821716 5.029028 15 C 1.750069 4.145838 7.839511 3.024270 4.306428 16 C 5.229858 1.352226 3.591875 3.738354 3.484188 17 C 6.259960 3.616278 3.612924 2.746852 3.660753 18 C 2.538076 6.259305 9.979484 4.401021 5.657856 19 C 6.536608 2.334015 2.345234 4.868597 4.523935 20 C 7.405398 4.111210 2.355541 4.136170 4.661937 21 C 5.962456 3.841738 6.110691 4.205403 1.342097 22 C 1.712112 6.008431 10.153838 5.141890 5.873611 23 C 7.497728 3.590386 1.340955 4.994335 5.001514 24 C 3.979284 7.639555 11.140094 5.199480 6.613959 25 C 7.076208 5.394544 6.624252 4.017371 2.090197 26 C 4.703063 8.718291 12.438511 6.554304 7.709152 27 C 4.976765 8.081397 11.091499 4.939514 6.734610 28 C 6.078092 9.996647 13.545198 7.480660 8.734694 29 C 6.294398 9.444361 12.313853 6.108513 7.884231 30 C 6.767270 10.328497 13.493952 7.293535 8.817762 31 C 8.191912 11.719591 14.754571 8.519551 10.056589 32 H 2.767319 2.331615 6.075356 3.304925 4.108046 33 H 3.275019 3.895614 7.443365 2.596642 2.072939 34 H 3.418422 2.313220 6.347549 3.355932 2.059663 35 H 4.383570 4.946077 6.936069 2.536526 5.197649 36 H 4.783602 3.892115 5.445294 3.108913 5.176094 37 H 3.819277 4.588353 7.065625 3.850994 5.940553 38 H 5.210559 4.606897 6.391080 0.977341 2.437013 39 H 6.470276 4.494276 4.497831 2.324817 3.852443 40 H 6.937958 2.570416 2.609804 5.841377 5.228474 41 H 8.361063 5.195136 2.599052 4.755638 5.454924 42 H 5.869756 3.472674 6.138486 4.881515 2.131706 43 H 2.446337 6.818773 11.113030 6.187444 6.700142 44 H 8.009454 6.395549 7.120679 4.610933 3.131479 45 H 4.434115 8.681810 12.669927 7.039943 7.925785 46 H 4.908621 7.474370 10.176433 4.033224 6.116545 47 H 6.776474 10.846939 14.533916 8.512221 9.621332 48 H 7.118123 9.930004 12.439696 6.275081 8.214995 6 7 8 9 10 6 N 0.000000 7 N 5.086112 0.000000 8 N 6.958280 2.254343 0.000000 9 N 7.613044 10.704305 12.689369 0.000000 10 C 3.234226 2.974647 4.501284 10.393977 0.000000 11 C 2.497041 4.452195 5.944362 10.052943 1.562117 12 C 3.584502 2.428831 3.609081 10.444354 1.547254 13 C 4.675118 3.425175 4.416273 11.837230 1.535104 14 C 3.026783 5.383253 7.029696 10.100948 2.553786 15 C 1.298927 4.887024 6.494870 8.873068 2.558743 16 C 5.524198 4.317512 4.701701 12.935741 2.577759 17 C 5.503986 3.704862 4.732338 12.233020 2.548678 18 C 1.377549 5.987600 7.752074 6.865793 4.443837 19 C 6.854863 5.240284 5.254495 14.232858 3.867948 20 C 6.839191 4.734382 5.279322 13.586558 3.844767 21 C 6.054671 2.198928 1.324370 12.283231 3.606468 22 C 2.315104 6.472200 7.941609 7.774974 4.817015 23 C 7.399204 5.388985 5.502121 14.505933 4.333053 24 C 2.454544 6.705442 8.599903 5.395735 5.555393 25 C 6.394998 1.323708 1.353515 11.737519 4.127375 26 C 3.745718 7.850239 9.627962 4.833140 6.832109 27 C 2.830271 6.556797 8.633675 4.833879 5.633389 28 C 4.880177 8.716531 10.560504 3.511127 7.934823 29 C 4.215861 7.567026 9.658697 3.511572 6.924874 30 C 5.073432 8.594314 10.579329 2.592002 7.980428 31 C 6.468028 9.728489 11.718420 1.163373 9.298802 32 H 3.329361 4.967036 6.102441 10.940236 2.143456 33 H 2.964289 2.734172 4.160176 9.470597 2.160796 34 H 4.069301 3.303493 3.919941 11.128721 2.194334 35 H 2.799656 5.292328 7.177638 9.320323 2.833499 36 H 4.064900 5.510160 6.986755 11.067534 2.768177 37 H 3.258741 6.387047 7.988410 10.138944 3.502342 38 H 3.790682 1.918036 4.052451 9.735748 1.934195 39 H 5.278765 3.547557 4.961018 11.534043 2.710216 40 H 7.585688 6.077937 5.812755 15.070702 4.730638 41 H 7.581335 5.308053 5.863097 13.997177 4.714216 42 H 6.408260 3.228129 2.153025 12.890063 4.016606 43 H 3.359195 7.333935 8.685247 7.747060 5.836951 44 H 7.096541 2.103214 2.150371 11.896309 4.961016 45 H 4.110780 8.231889 9.846951 5.633578 7.114065 46 H 2.448768 5.855648 8.014935 5.652752 4.867601 47 H 5.846810 9.645695 11.408596 3.494073 8.907302 48 H 4.844189 7.734509 9.889039 3.495066 7.260420 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910062 3.876050 2.487993 0.000000 16 C 3.158039 3.105314 1.395946 3.816922 4.490681 17 C 3.574138 3.638707 1.397078 3.634498 4.922510 18 C 3.676111 4.454738 5.914301 4.280855 2.220988 19 C 4.439018 4.407574 2.451902 4.836565 5.829146 20 C 4.748552 4.805074 2.442744 4.687706 6.175441 21 C 4.909779 2.534112 3.633828 6.128842 5.438503 22 C 3.914295 4.586413 6.197462 4.757160 2.438839 23 C 5.073919 5.089429 2.798059 5.179642 6.532026 24 C 4.942441 5.578938 7.052959 5.334127 3.584942 25 C 5.644359 3.478850 4.239354 6.574724 6.147073 26 C 6.173927 6.692784 8.339542 6.622338 4.732150 27 C 5.223011 5.861340 7.080264 5.364575 4.123104 28 C 7.365748 7.827386 9.446219 7.695325 5.979722 29 C 6.585777 7.126727 8.350248 6.638742 5.508795 30 C 7.548148 8.022589 9.456594 7.707644 6.309808 31 C 8.922527 9.346094 10.756617 9.013132 7.720208 32 H 1.094174 2.815655 2.634017 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149214 2.577144 34 H 2.767885 1.089831 2.828911 4.236839 3.132218 35 H 2.167270 4.189829 3.543723 1.090961 2.747685 36 H 2.172211 4.239966 2.697133 1.092981 3.442974 37 H 2.164234 4.703044 4.012203 1.093120 2.718967 38 H 3.222796 2.410200 2.733633 3.786409 3.751432 39 H 3.765822 3.871015 2.130969 3.652405 4.951293 40 H 5.148228 5.092752 3.427750 5.610329 6.468226 41 H 5.633059 5.711792 3.427783 5.396661 7.033688 42 H 5.102966 2.873783 3.942856 6.408161 5.625382 43 H 4.948132 5.465977 7.199549 5.796264 3.498655 44 H 6.490795 4.461880 5.037059 7.289112 6.982487 45 H 6.362262 6.847312 8.599786 6.940652 4.864054 46 H 4.569757 5.288938 6.245880 4.588755 3.715522 47 H 8.305372 8.716423 10.424832 8.676532 6.876317 48 H 7.048095 7.575057 8.606602 6.958416 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647078 6.825853 0.000000 19 C 1.385328 2.783653 8.006259 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780707 4.309387 6.825476 4.542746 4.997961 22 C 6.662407 7.301424 1.373774 8.015107 8.567302 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923583 7.808575 1.470283 9.274598 9.176905 25 C 4.911551 4.343186 7.248867 5.584715 5.077658 26 C 9.128321 9.159847 2.511315 10.495021 10.526218 27 C 8.135633 7.601531 2.482541 9.435217 8.970664 28 C 10.326776 10.156984 3.780646 11.685563 11.535911 29 C 9.456876 8.770532 3.762592 10.739595 10.129447 30 C 10.480113 9.988391 4.273819 11.802707 11.361774 31 C 11.826358 11.206992 5.702428 13.134451 12.570570 32 H 2.737662 3.857593 4.307773 3.969228 4.824956 33 H 4.139918 4.492674 3.629312 5.471883 5.749297 34 H 2.893154 4.122406 4.795667 4.169476 5.116981 35 H 4.552608 3.846626 4.097759 5.571060 4.995230 36 H 3.350588 3.008891 5.347733 4.132570 3.848753 37 H 4.529781 4.636194 4.297515 5.491714 5.579580 38 H 4.023313 2.901058 4.937643 5.078277 4.221733 39 H 3.352659 1.084100 6.619840 3.867694 2.148321 40 H 2.153002 3.867034 8.656462 1.083437 3.411818 41 H 3.843387 2.165810 8.929646 3.401576 1.084153 42 H 3.713554 4.803094 7.100285 4.404021 5.371271 43 H 7.581155 8.341251 2.220493 8.922879 9.593641 44 H 5.797978 4.893556 7.951646 6.367808 5.534693 45 H 9.244434 9.545278 2.745952 10.615006 10.887049 46 H 7.382713 6.651839 2.670352 8.635602 8.007163 47 H 11.252810 11.182401 4.655924 12.621096 12.560750 48 H 9.802677 8.859489 4.629925 11.029800 10.184012 21 22 23 24 25 21 C 0.000000 22 C 6.877405 0.000000 23 C 5.077687 8.854580 0.000000 24 C 7.818448 2.538797 9.810923 0.000000 25 C 2.090848 7.664108 5.633176 7.941847 0.000000 26 C 8.836250 3.026366 11.107239 1.403722 9.031651 27 C 8.013024 3.777846 9.779423 1.403186 7.785655 28 C 9.878590 4.410258 12.213926 2.425888 9.860537 29 C 9.146676 4.959906 11.014508 2.426737 8.728232 30 C 10.024507 5.219503 12.177645 2.803734 9.726749 31 C 11.251687 6.624502 13.448960 4.232362 10.804429 32 H 4.950405 4.211526 4.843384 5.688449 6.038292 33 H 3.198678 3.825804 6.132201 4.658553 3.871195 34 H 2.647013 4.614397 5.108436 6.060768 4.137700 35 H 6.409805 4.870114 5.729251 4.901189 6.526829 36 H 6.153736 5.781046 4.317534 6.398684 6.581934 37 H 7.009682 4.633133 5.933630 5.357224 7.592943 38 H 3.677272 5.672007 5.125399 5.631689 3.139261 39 H 4.688479 7.286266 3.373036 7.433573 4.278384 40 H 5.056702 8.514593 2.162696 9.988515 6.335442 41 H 5.779976 9.440093 2.145456 9.849838 5.541084 42 H 1.081146 6.945630 5.174986 8.208236 3.150454 43 H 7.615725 1.080602 9.825930 2.949027 8.472644 44 H 3.136572 8.481971 6.223817 8.503491 1.081481 45 H 8.966065 2.728994 11.346190 2.165737 9.388022 46 H 7.435860 4.043640 8.881160 2.147222 7.106090 47 H 10.715366 5.069226 13.200433 3.408799 10.756698 48 H 9.492247 5.901961 11.172486 3.409934 8.851707 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403237 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810328 6.141199 8.078241 7.520687 8.394317 33 H 5.713467 5.001611 6.822957 6.236892 7.054122 34 H 7.069079 6.543787 8.293910 7.849681 8.644629 35 H 6.250652 4.675016 7.189174 5.864111 7.028516 36 H 7.703211 6.355228 8.761112 7.597285 8.719950 37 H 6.535899 5.526842 7.629453 6.781067 7.741270 38 H 6.938610 5.313951 7.798642 6.389034 7.563720 39 H 8.814419 7.047748 9.703761 8.124360 9.401532 40 H 11.150248 10.257150 12.389604 11.588983 12.596388 41 H 11.225208 9.512344 12.161994 10.593512 11.879516 42 H 9.158270 8.561662 10.280614 9.751110 10.556102 43 H 2.918299 4.324921 4.255247 5.325343 5.301185 44 H 9.591103 8.198662 10.307749 9.020192 10.049612 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373030 3.252748 0.000000 34 H 10.007014 2.606951 1.778978 0.000000 35 H 8.269738 3.059444 4.264342 4.748571 0.000000 36 H 9.998894 2.497141 4.716197 4.527709 1.776072 37 H 9.049507 2.474156 4.854296 4.877784 1.774177 38 H 8.732550 4.034367 2.600162 3.460763 3.491315 39 H 10.551442 4.317827 4.530158 4.581357 3.545450 40 H 13.954846 4.493961 6.149606 4.650795 6.440394 41 H 13.025459 5.804774 6.602337 6.116549 5.557057 42 H 11.829230 4.915047 3.581076 2.547074 6.845659 43 H 6.635595 5.143537 4.668213 5.397293 5.925755 44 H 11.030406 6.969231 4.766144 5.189907 7.121403 45 H 4.580939 6.844474 5.882205 7.062621 6.728493 46 H 4.596871 5.573621 4.553856 6.064275 3.794989 47 H 2.676000 8.956167 7.691934 9.118011 8.215967 48 H 2.676148 8.048897 6.751336 8.390992 6.068212 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989152 4.821375 0.000000 39 H 3.168936 4.710454 2.413389 0.000000 40 H 4.934387 6.134926 6.056881 4.951040 0.000000 41 H 4.520617 6.287830 4.769803 2.498790 4.300467 42 H 6.420547 7.187152 4.508543 5.358094 4.699654 43 H 6.815101 5.591655 6.668420 8.347601 9.354145 44 H 7.265827 8.338632 3.663346 4.662977 7.153761 45 H 8.025264 6.770216 7.443573 9.311913 11.181367 46 H 5.509619 4.888284 4.440165 6.042389 9.509565 47 H 9.753406 8.555314 8.815500 10.755942 13.287134 48 H 7.833271 7.177216 6.498413 8.107816 11.936829 41 42 43 44 45 41 H 0.000000 42 H 6.243000 0.000000 43 H 10.485620 7.610919 0.000000 44 H 5.809027 4.167619 9.292775 0.000000 45 H 11.658364 9.165655 2.251689 10.029535 0.000000 46 H 8.501173 8.046094 4.797912 7.495407 4.298277 47 H 13.209106 11.070118 4.702118 11.209856 2.451772 48 H 10.543351 10.184154 6.347933 9.027610 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306478 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740247 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5490924362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2829 2629. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 3 cycles NFock= 3 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 0.000000557 -0.000003230 -0.000002222 2 9 0.000000353 -0.000002420 -0.000000729 3 9 -0.000000215 0.000001398 -0.000000087 4 8 -0.000000247 0.000001536 0.000000647 5 7 0.000000004 -0.000001054 0.000003084 6 7 0.000000020 -0.000000235 -0.000001434 7 7 -0.000000250 0.000000343 0.000003951 8 7 -0.000000116 -0.000001134 0.000005499 9 7 -0.000000299 0.000002606 -0.000000200 10 6 -0.000000029 0.000000056 0.000000130 11 6 0.000000133 -0.000000401 -0.000001701 12 6 0.000000132 -0.000001392 0.000001386 13 6 -0.000000078 0.000000388 0.000000066 14 6 -0.000000022 0.000001126 -0.000002928 15 6 0.000000190 -0.000001095 -0.000001749 16 6 0.000000172 -0.000000833 -0.000000363 17 6 -0.000000273 0.000002018 0.000000443 18 6 0.000000255 -0.000001221 -0.000001559 19 6 0.000000090 -0.000000543 -0.000000396 20 6 -0.000000331 0.000002383 0.000000361 21 6 0.000000130 -0.000001995 0.000004018 22 6 0.000000474 -0.000002898 -0.000001936 23 6 -0.000000139 0.000001075 -0.000000024 24 6 0.000000125 -0.000000428 -0.000001288 25 6 -0.000000241 0.000000235 0.000005320 26 6 0.000000310 -0.000001340 -0.000001460 27 6 -0.000000091 0.000001312 -0.000000859 28 6 0.000000162 -0.000000531 -0.000001343 29 6 -0.000000105 0.000002087 -0.000000463 30 6 -0.000000051 0.000001161 -0.000000737 31 6 -0.000000541 0.000001833 -0.000000289 32 1 0.000000299 -0.000001408 -0.000002175 33 1 0.000000128 -0.000001540 0.000001485 34 1 0.000000317 -0.000002589 0.000000945 35 1 -0.000000179 0.000002126 -0.000002534 36 1 -0.000000081 0.000001607 -0.000002974 37 1 0.000000090 0.000000735 -0.000004236 38 1 -0.000000283 0.000001589 0.000001849 39 1 -0.000000449 0.000003014 0.000000720 40 1 0.000000242 -0.000001556 -0.000000716 41 1 -0.000000526 0.000003639 0.000000643 42 1 0.000000267 -0.000003156 0.000003634 43 1 0.000000638 -0.000003909 -0.000002134 44 1 -0.000000450 0.000001239 0.000006308 45 1 0.000000441 -0.000002683 -0.000001796 46 1 -0.000000262 0.000002002 -0.000000695 47 1 0.000000200 -0.000001310 -0.000001315 48 1 -0.000000472 0.000003391 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000028 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 56 DE= -2.23D-11 DEPred=-1.27D-12 R= 1.76D+01 Trust test= 1.76D+01 RLast= 4.95D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00206 0.00276 0.00339 0.00491 Eigenvalues --- 0.00538 0.00984 0.01208 0.01402 0.01490 Eigenvalues --- 0.01798 0.01868 0.01907 0.02049 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02169 0.02174 Eigenvalues --- 0.02183 0.02189 0.02203 0.02208 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02450 Eigenvalues --- 0.02471 0.02507 0.02926 0.03832 0.04756 Eigenvalues --- 0.04839 0.04913 0.05471 0.05593 0.05679 Eigenvalues --- 0.05838 0.05971 0.06034 0.06482 0.06790 Eigenvalues --- 0.07204 0.08039 0.08845 0.09347 0.12370 Eigenvalues --- 0.14310 0.14814 0.15141 0.15899 0.16002 Eigenvalues --- 0.16004 0.16006 0.16010 0.16015 0.16034 Eigenvalues --- 0.16062 0.16099 0.16404 0.16728 0.17381 Eigenvalues --- 0.18149 0.18461 0.19707 0.20841 0.21970 Eigenvalues --- 0.22477 0.22797 0.23153 0.23705 0.24036 Eigenvalues --- 0.24182 0.24464 0.24860 0.24965 0.25025 Eigenvalues --- 0.25479 0.25853 0.26055 0.26281 0.26800 Eigenvalues --- 0.27815 0.28375 0.29302 0.30159 0.31706 Eigenvalues --- 0.32141 0.33004 0.33498 0.34447 0.34496 Eigenvalues --- 0.34522 0.34555 0.34788 0.34924 0.35161 Eigenvalues --- 0.35400 0.35406 0.35446 0.35486 0.35516 Eigenvalues --- 0.35544 0.35617 0.35896 0.36084 0.36195 Eigenvalues --- 0.37467 0.41324 0.42095 0.42208 0.42435 Eigenvalues --- 0.42905 0.43428 0.44217 0.45793 0.46104 Eigenvalues --- 0.46550 0.46988 0.47206 0.47563 0.47649 Eigenvalues --- 0.47763 0.48626 0.49668 0.51825 0.52447 Eigenvalues --- 0.53158 0.55248 0.55887 0.56959 0.61099 Eigenvalues --- 0.63043 0.65165 1.25708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.15715445D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54956 0.45044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 -0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 0.00000 0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 -0.00000 -0.00000 0.00000 -0.00000 2.45462 R11 2.60319 0.00000 0.00000 -0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 0.00000 0.00000 2.50145 R13 2.50270 0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 0.00000 0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 0.00000 0.00000 -0.00000 0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 0.00000 0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 0.00000 0.00000 2.05948 R24 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R25 2.64009 -0.00000 -0.00000 0.00000 0.00000 2.64009 R26 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 0.00000 0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14093 D115 3.14029 -0.00000 -0.00000 0.00000 0.00000 3.14029 D116 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00067 D117 -0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00011 D118 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D120 -0.00114 -0.00000 -0.00000 0.00000 0.00000 -0.00114 D121 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.365073D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717860 2.564709 2 9 0 -3.568997 -1.136258 1.734970 3 9 0 -7.011156 -1.111547 -1.434116 4 8 0 -0.872856 0.284399 -1.260926 5 7 0 -2.126681 2.041244 0.724869 6 7 0 1.549210 -1.019191 0.232241 7 7 0 -1.818849 2.740864 -0.389622 8 7 0 -3.479277 3.763342 0.741564 9 7 0 8.655412 0.942016 -1.668812 10 6 0 -1.560502 -0.211986 -0.139695 11 6 0 -0.887456 -1.564348 0.258221 12 6 0 -1.435354 0.802076 1.022205 13 6 0 -3.037913 -0.458875 -0.475623 14 6 0 -0.806234 -2.517878 -0.937045 15 6 0 0.477595 -1.385486 0.868385 16 6 0 -3.968927 -0.904559 0.464188 17 6 0 -3.519233 -0.247326 -1.769997 18 6 0 2.651312 -0.970678 1.057263 19 6 0 -5.304494 -1.131198 0.174312 20 6 0 -4.851240 -0.460892 -2.112339 21 6 0 -3.117598 2.662604 1.383062 22 6 0 2.403742 -1.319043 2.362868 23 6 0 -5.722945 -0.899783 -1.127801 24 6 0 3.947362 -0.565843 0.493264 25 6 0 -2.660278 3.761320 -0.336044 26 6 0 5.116530 -0.541420 1.269720 27 6 0 4.027031 -0.191565 -0.856735 28 6 0 6.327432 -0.154881 0.719773 29 6 0 5.232997 0.196671 -1.418480 30 6 0 6.393164 0.217638 -0.631516 31 6 0 7.640013 0.616847 -1.203338 32 1 0 -1.528563 -2.012034 1.023581 33 1 0 -0.376931 1.026120 1.177611 34 1 0 -1.856340 0.404361 1.945419 35 1 0 -0.152230 -2.106319 -1.707172 36 1 0 -1.797645 -2.681892 -1.366941 37 1 0 -0.405866 -3.483737 -0.618092 38 1 0 -1.069506 1.239959 -1.319478 39 1 0 -2.815155 0.087543 -2.523263 40 1 0 -5.989611 -1.475655 0.939688 41 1 0 -5.211308 -0.293215 -3.121111 42 1 0 -3.531346 2.288407 2.309166 43 1 0 3.086902 -1.363061 3.198964 44 1 0 -2.673967 4.525982 -1.100704 45 1 0 5.087934 -0.828870 2.315440 46 1 0 3.125176 -0.209360 -1.458016 47 1 0 7.224522 -0.140431 1.329421 48 1 0 5.282709 0.484615 -2.463259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437248 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613183 4.273504 6.297412 0.000000 5 N 5.079072 3.632781 6.201565 2.932911 0.000000 6 N 2.562357 5.335536 8.721534 3.129744 4.808443 7 N 5.934008 4.754890 6.549206 2.772778 1.351413 8 N 7.159800 5.000098 6.400961 4.786068 2.189843 9 N 9.352927 12.858504 15.802328 9.559640 11.099169 10 C 3.863228 2.898741 5.674008 1.405850 2.478926 11 C 2.833375 3.091069 6.369359 2.392882 3.841059 12 C 3.675538 2.969445 6.386316 2.407713 1.449785 13 C 5.018424 2.372260 4.139004 2.420048 2.919266 14 C 3.915011 4.084286 6.381685 2.821717 5.029028 15 C 1.750069 4.145840 7.839512 3.024268 4.306428 16 C 5.229859 1.352226 3.591875 3.738354 3.484189 17 C 6.259960 3.616278 3.612924 2.746852 3.660752 18 C 2.538076 6.259308 9.979484 4.401019 5.657859 19 C 6.536610 2.334015 2.345234 4.868597 4.523936 20 C 7.405398 4.111210 2.355541 4.136170 4.661937 21 C 5.962455 3.841738 6.110688 4.205402 1.342097 22 C 1.712112 6.008434 10.153840 5.141887 5.873611 23 C 7.497730 3.590386 1.340955 4.994335 5.001514 24 C 3.979284 7.639558 11.140094 5.199480 6.613965 25 C 7.076203 5.394547 6.624253 4.017371 2.090197 26 C 4.703062 8.718295 12.438511 6.554303 7.709159 27 C 4.976765 8.081400 11.091498 4.939515 6.734618 28 C 6.078092 9.996651 13.545198 7.480660 8.734702 29 C 6.294398 9.444365 12.313852 6.108515 7.884240 30 C 6.767270 10.328502 13.493951 7.293536 8.817771 31 C 8.191912 11.719596 14.754570 8.519552 10.056600 32 H 2.767319 2.331615 6.075358 3.304925 4.108045 33 H 3.275014 3.895614 7.443365 2.596643 2.072939 34 H 3.418422 2.313221 6.347548 3.355932 2.059663 35 H 4.383572 4.946075 6.936065 2.536527 5.197649 36 H 4.783604 3.892111 5.445291 3.108916 5.176094 37 H 3.819280 4.588350 7.065624 3.850995 5.940553 38 H 5.210554 4.606898 6.391082 0.977341 2.437012 39 H 6.470275 4.494276 4.497831 2.324817 3.852441 40 H 6.937961 2.570416 2.609804 5.841377 5.228475 41 H 8.361063 5.195136 2.599052 4.755638 5.454923 42 H 5.869756 3.472672 6.138479 4.881514 2.131706 43 H 2.446337 6.818776 11.113032 6.187441 6.700141 44 H 8.009449 6.395552 7.120682 4.610933 3.131479 45 H 4.434114 8.681814 12.669928 7.039942 7.925790 46 H 4.908622 7.474373 10.176431 4.033225 6.116552 47 H 6.776474 10.846943 14.533917 8.512221 9.621340 48 H 7.118123 9.930008 12.439694 6.275083 8.215006 6 7 8 9 10 6 N 0.000000 7 N 5.086114 0.000000 8 N 6.958284 2.254343 0.000000 9 N 7.613044 10.704313 12.689384 0.000000 10 C 3.234227 2.974648 4.501283 10.393980 0.000000 11 C 2.497041 4.452196 5.944361 10.052943 1.562117 12 C 3.584506 2.428831 3.609081 10.444363 1.547254 13 C 4.675118 3.425178 4.416272 11.837232 1.535104 14 C 3.026782 5.383254 7.029694 10.100945 2.553786 15 C 1.298927 4.887023 6.494870 8.873068 2.558743 16 C 5.524199 4.317515 4.701700 12.935743 2.577759 17 C 5.503985 3.704864 4.732334 12.233019 2.548678 18 C 1.377549 5.987600 7.752078 6.865792 4.443838 19 C 6.854864 5.240287 5.254494 14.232860 3.867949 20 C 6.839190 4.734384 5.279318 13.586557 3.844767 21 C 6.054676 2.198928 1.324370 12.283246 3.606467 22 C 2.315104 6.472196 7.941610 7.774973 4.817015 23 C 7.399204 5.388988 5.502118 14.505932 4.333053 24 C 2.454544 6.705444 8.599910 5.395735 5.555395 25 C 6.395000 1.323708 1.353515 11.737529 4.127375 26 C 3.745718 7.850241 9.627971 4.833140 6.832111 27 C 2.830271 6.556802 8.633684 4.833879 5.633391 28 C 4.880177 8.716535 10.560515 3.511127 7.934825 29 C 4.215861 7.567033 9.658708 3.511571 6.924877 30 C 5.073432 8.594320 10.579341 2.592002 7.980431 31 C 6.468028 9.728497 11.718433 1.163373 9.298805 32 H 3.329361 4.967036 6.102440 10.940235 2.143456 33 H 2.964295 2.734171 4.160176 9.470608 2.160796 34 H 4.069306 3.303493 3.919941 11.128732 2.194334 35 H 2.799655 5.292329 7.177637 9.320320 2.833498 36 H 4.064898 5.510162 6.986753 11.067531 2.768177 37 H 3.258738 6.387048 7.988409 10.138938 3.502342 38 H 3.790682 1.918036 4.052450 9.735750 1.934195 39 H 5.278764 3.547557 4.961013 11.534041 2.710216 40 H 7.585688 6.077940 5.812755 15.070704 4.730638 41 H 7.581334 5.308055 5.863092 13.997174 4.714216 42 H 6.408266 3.228129 2.153025 12.890079 4.016604 43 H 3.359195 7.333931 8.685247 7.747059 5.836950 44 H 7.096542 2.103214 2.150371 11.896318 4.961017 45 H 4.110780 8.231890 9.846959 5.633578 7.114066 46 H 2.448768 5.855653 8.014943 5.652752 4.867603 47 H 5.846810 9.645700 11.408607 3.494073 8.907304 48 H 4.844189 7.734517 9.889051 3.495066 7.260423 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071286 0.000000 15 C 1.505874 2.910063 3.876050 2.487992 0.000000 16 C 3.158038 3.105314 1.395946 3.816920 4.490681 17 C 3.574138 3.638706 1.397078 3.634498 4.922510 18 C 3.676111 4.454742 5.914301 4.280854 2.220988 19 C 4.439018 4.407574 2.451902 4.836562 5.829147 20 C 4.748553 4.805073 2.442744 4.687705 6.175441 21 C 4.909778 2.534112 3.633825 6.128841 5.438505 22 C 3.914295 4.586414 6.197462 4.757161 2.438839 23 C 5.073919 5.089429 2.798059 5.179640 6.532026 24 C 4.942441 5.578944 7.052960 5.334125 3.584942 25 C 5.644359 3.478850 4.239355 6.574724 6.147073 26 C 6.173926 6.692790 8.339544 6.622336 4.732150 27 C 5.223012 5.861348 7.080265 5.364572 4.123104 28 C 7.365748 7.827393 9.446220 7.695323 5.979722 29 C 6.585777 7.126736 8.350250 6.638739 5.508795 30 C 7.548148 8.022597 9.456596 7.707641 6.309808 31 C 8.922527 9.346103 10.756619 9.013129 7.720208 32 H 1.094174 2.815654 2.634019 2.149812 2.107443 33 H 2.795789 1.092980 3.466874 4.149215 2.577145 34 H 2.767885 1.089831 2.828910 4.236839 3.132220 35 H 2.167270 4.189829 3.543721 1.090961 2.747685 36 H 2.172211 4.239966 2.697132 1.092981 3.442974 37 H 2.164234 4.703044 4.012202 1.093120 2.718966 38 H 3.222796 2.410199 2.733634 3.786410 3.751430 39 H 3.765823 3.871014 2.130969 3.652406 4.951292 40 H 5.148228 5.092752 3.427750 5.610326 6.468228 41 H 5.633060 5.711791 3.427783 5.396661 7.033687 42 H 5.102965 2.873783 3.942852 6.408158 5.625384 43 H 4.948132 5.465977 7.199549 5.796265 3.498655 44 H 6.490795 4.461880 5.037060 7.289113 6.982485 45 H 6.362262 6.847316 8.599787 6.940650 4.864054 46 H 4.569758 5.288945 6.245881 4.588753 3.715522 47 H 8.305371 8.716430 10.424834 8.676529 6.876317 48 H 7.048095 7.575065 8.606604 6.958414 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647080 6.825852 0.000000 19 C 1.385328 2.783653 8.006261 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780706 4.309383 6.825482 4.542744 4.997957 22 C 6.662409 7.301424 1.373774 8.015109 8.567302 23 C 2.368762 2.386308 8.654924 1.387139 1.386293 24 C 7.923585 7.808575 1.470283 9.274599 9.176904 25 C 4.911553 4.343186 7.248868 5.584718 5.077658 26 C 9.128323 9.159846 2.511315 10.495023 10.526218 27 C 8.135634 7.601530 2.482541 9.435218 8.970662 28 C 10.326778 10.156984 3.780646 11.685565 11.535910 29 C 9.456878 8.770531 3.762592 10.739596 10.129445 30 C 10.480116 9.988391 4.273819 11.802709 11.361772 31 C 11.826360 11.206991 5.702428 13.134452 12.570569 32 H 2.737663 3.857595 4.307773 3.969229 4.824958 33 H 4.139918 4.492673 3.629317 5.471883 5.749297 34 H 2.893154 4.122405 4.795673 4.169476 5.116980 35 H 4.552605 3.846624 4.097758 5.571056 4.995227 36 H 3.350584 3.008892 5.347732 4.132566 3.848753 37 H 4.529779 4.636195 4.297513 5.491712 5.579580 38 H 4.023315 2.901059 4.937641 5.078279 4.221734 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656464 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713550 4.803088 7.100292 4.404016 5.371263 43 H 7.581157 8.341251 2.220493 8.922881 9.593641 44 H 5.797981 4.893556 7.951646 6.367812 5.534694 45 H 9.244436 9.545277 2.745952 10.615008 10.887048 46 H 7.382714 6.651838 2.670352 8.635602 8.007161 47 H 11.252813 11.182401 4.655924 12.621099 12.560750 48 H 9.802679 8.859488 4.629925 11.029801 10.184010 21 22 23 24 25 21 C 0.000000 22 C 6.877407 0.000000 23 C 5.077683 8.854581 0.000000 24 C 7.818457 2.538797 9.810923 0.000000 25 C 2.090848 7.664106 5.633177 7.941851 0.000000 26 C 8.836260 3.026366 11.107239 1.403722 9.031656 27 C 8.013033 3.777846 9.779422 1.403186 7.785662 28 C 9.878602 4.410258 12.213927 2.425888 9.860543 29 C 9.146688 4.959905 11.014507 2.426737 8.728240 30 C 10.024519 5.219503 12.177645 2.803734 9.726757 31 C 11.251701 6.624502 13.448960 4.232362 10.804439 32 H 4.950404 4.211526 4.843386 5.688449 6.038292 33 H 3.198679 3.825803 6.132201 4.658560 3.871194 34 H 2.647013 4.614400 5.108435 6.060776 4.137700 35 H 6.409804 4.870115 5.729247 4.901187 6.526828 36 H 6.153733 5.781046 4.317532 6.398682 6.581935 37 H 7.009680 4.633133 5.933629 5.357220 7.592943 38 H 3.677271 5.672003 5.125401 5.631689 3.139261 39 H 4.688474 7.286265 3.373036 7.433571 4.278381 40 H 5.056701 8.514596 2.162696 9.988517 6.335444 41 H 5.779971 9.440093 2.145456 9.849836 5.541083 42 H 1.081146 6.945636 5.174979 8.208246 3.150454 43 H 7.615727 1.080602 9.825932 2.949027 8.472641 44 H 3.136572 8.481968 6.223820 8.503494 1.081481 45 H 8.966074 2.728994 11.346191 2.165737 9.388025 46 H 7.435868 4.043640 8.881159 2.147222 7.106096 47 H 10.715378 5.069226 13.200434 3.408799 10.756705 48 H 9.492259 5.901961 11.172485 3.409934 8.851717 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452868 1.428628 32 H 6.810327 6.141199 8.078241 7.520687 8.394317 33 H 5.713474 5.001620 6.822966 6.236903 7.054132 34 H 7.069087 6.543795 8.293919 7.849691 8.644639 35 H 6.250650 4.675014 7.189172 5.864109 7.028513 36 H 7.703209 6.355226 8.761110 7.597283 8.719948 37 H 6.535895 5.526837 7.629448 6.781061 7.741264 38 H 6.938610 5.313952 7.798642 6.389037 7.563721 39 H 8.814417 7.047746 9.703760 8.124358 9.401530 40 H 11.150251 10.257151 12.389607 11.588984 12.596391 41 H 11.225206 9.512342 12.161992 10.593509 11.879513 42 H 9.158282 8.561674 10.280629 9.751123 10.556116 43 H 2.918298 4.324921 4.255246 5.325343 5.301184 44 H 9.591106 8.198667 10.307754 9.020198 10.049618 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373041 3.252746 0.000000 34 H 10.007024 2.606950 1.778978 0.000000 35 H 8.269735 3.059444 4.264345 4.748571 0.000000 36 H 9.998891 2.497141 4.716198 4.527708 1.776072 37 H 9.049500 2.474157 4.854297 4.877784 1.774177 38 H 8.732553 4.034367 2.600161 3.460763 3.491315 39 H 10.551440 4.317829 4.530158 4.581356 3.545449 40 H 13.954848 4.493961 6.149607 4.650794 6.440390 41 H 13.025456 5.804776 6.602337 6.116548 5.557054 42 H 11.829246 4.915044 3.581078 2.547074 6.845657 43 H 6.635594 5.143538 4.668211 5.397296 5.925755 44 H 11.030414 6.969232 4.766144 5.189907 7.121403 45 H 4.580939 6.844473 5.882210 7.062628 6.728492 46 H 4.596871 5.573621 4.553866 6.064283 3.794987 47 H 2.676000 8.956167 7.691942 9.118021 8.215965 48 H 2.676148 8.048897 6.751347 8.391001 6.068210 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989155 4.821376 0.000000 39 H 3.168940 4.710456 2.413390 0.000000 40 H 4.934382 6.134924 6.056883 4.951040 0.000000 41 H 4.520618 6.287831 4.769804 2.498790 4.300467 42 H 6.420542 7.187149 4.508542 5.358088 4.699649 43 H 6.815102 5.591656 6.668415 8.347599 9.354149 44 H 7.265829 8.338633 3.663346 4.662976 7.153765 45 H 8.025262 6.770212 7.443571 9.311911 11.181370 46 H 5.509617 4.888280 4.440167 6.042387 9.509566 47 H 9.753404 8.555309 8.815500 10.755940 13.287138 48 H 7.833269 7.177210 6.498416 8.107815 11.936830 41 42 43 44 45 41 H 0.000000 42 H 6.242992 0.000000 43 H 10.485620 7.610925 0.000000 44 H 5.809028 4.167619 9.292770 0.000000 45 H 11.658362 9.165667 2.251689 10.029536 0.000000 46 H 8.501170 8.046104 4.797912 7.495411 4.298277 47 H 13.209105 11.070133 4.702117 11.209861 2.451772 48 H 10.543348 10.184168 6.347933 9.027618 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740247 0.0623678 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5489804683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3537. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1347 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2462 950. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000544 -0.000003261 -0.000002155 2 9 0.000000379 -0.000002426 -0.000000679 3 9 -0.000000140 0.000001410 -0.000000061 4 8 -0.000000200 0.000001473 0.000000609 5 7 0.000000022 -0.000001225 0.000003249 6 7 0.000000172 -0.000000206 -0.000001429 7 7 -0.000000146 0.000000429 0.000003647 8 7 0.000000122 -0.000001302 0.000005436 9 7 -0.000000227 0.000002636 -0.000000233 10 6 0.000000029 0.000000041 0.000000116 11 6 0.000000081 -0.000000392 -0.000001762 12 6 0.000000163 -0.000001489 0.000001376 13 6 0.000000001 0.000000436 0.000000080 14 6 -0.000000016 0.000001116 -0.000002940 15 6 0.000000248 -0.000001094 -0.000001719 16 6 0.000000031 -0.000000870 -0.000000293 17 6 -0.000000350 0.000002016 0.000000319 18 6 0.000000148 -0.000001232 -0.000001584 19 6 0.000000085 -0.000000524 -0.000000442 20 6 -0.000000376 0.000002360 0.000000406 21 6 -0.000000091 -0.000001672 0.000004010 22 6 0.000000491 -0.000002889 -0.000001984 23 6 -0.000000148 0.000001089 -0.000000043 24 6 0.000000104 -0.000000437 -0.000001275 25 6 -0.000000495 0.000000333 0.000005525 26 6 0.000000327 -0.000001333 -0.000001452 27 6 -0.000000082 0.000001321 -0.000000910 28 6 0.000000167 -0.000000503 -0.000001425 29 6 -0.000000030 0.000002082 -0.000000391 30 6 0.000000075 0.000001211 -0.000000810 31 6 -0.000000807 0.000001743 -0.000000160 32 1 0.000000279 -0.000001414 -0.000002155 33 1 0.000000167 -0.000001523 0.000001481 34 1 0.000000296 -0.000002595 0.000000966 35 1 -0.000000175 0.000002136 -0.000002526 36 1 -0.000000094 0.000001611 -0.000002973 37 1 0.000000086 0.000000738 -0.000004227 38 1 -0.000000332 0.000001628 0.000001882 39 1 -0.000000421 0.000003012 0.000000710 40 1 0.000000254 -0.000001547 -0.000000718 41 1 -0.000000514 0.000003637 0.000000647 42 1 0.000000305 -0.000003173 0.000003633 43 1 0.000000611 -0.000003916 -0.000002141 44 1 -0.000000424 0.000001177 0.000006317 45 1 0.000000456 -0.000002681 -0.000001794 46 1 -0.000000259 0.000001995 -0.000000680 47 1 0.000000178 -0.000001315 -0.000001301 48 1 -0.000000494 0.000003388 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006317 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000055 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 57 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00239 0.00255 0.00343 0.00500 Eigenvalues --- 0.00539 0.00991 0.01246 0.01405 0.01491 Eigenvalues --- 0.01800 0.01881 0.01909 0.02048 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02170 0.02175 Eigenvalues --- 0.02184 0.02189 0.02203 0.02208 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02285 0.02449 Eigenvalues --- 0.02487 0.02507 0.02939 0.03828 0.04737 Eigenvalues --- 0.04841 0.04899 0.05472 0.05590 0.05680 Eigenvalues --- 0.05837 0.05977 0.06047 0.06493 0.06793 Eigenvalues --- 0.07206 0.08028 0.08844 0.09351 0.12368 Eigenvalues --- 0.14244 0.14740 0.15047 0.15911 0.16002 Eigenvalues --- 0.16003 0.16006 0.16007 0.16017 0.16039 Eigenvalues --- 0.16057 0.16099 0.16403 0.16712 0.17443 Eigenvalues --- 0.18129 0.18477 0.19772 0.20860 0.21946 Eigenvalues --- 0.22483 0.22752 0.23065 0.23617 0.24038 Eigenvalues --- 0.24197 0.24464 0.24861 0.24961 0.25035 Eigenvalues --- 0.25498 0.25840 0.26047 0.26271 0.26804 Eigenvalues --- 0.27815 0.28402 0.29306 0.30073 0.31621 Eigenvalues --- 0.32143 0.32990 0.33512 0.34444 0.34496 Eigenvalues --- 0.34531 0.34547 0.34790 0.34903 0.35161 Eigenvalues --- 0.35399 0.35402 0.35447 0.35482 0.35517 Eigenvalues --- 0.35544 0.35620 0.35903 0.36089 0.36188 Eigenvalues --- 0.37458 0.41217 0.42027 0.42155 0.42456 Eigenvalues --- 0.42841 0.43525 0.44270 0.45666 0.45948 Eigenvalues --- 0.46559 0.46963 0.47187 0.47541 0.47623 Eigenvalues --- 0.47753 0.48661 0.49693 0.51723 0.52463 Eigenvalues --- 0.53164 0.55146 0.55804 0.56903 0.61042 Eigenvalues --- 0.63035 0.65118 1.25630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.37471166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37389797D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012738 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R10 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 0.00000 0.00000 0.00000 0.00000 2.19846 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 0.00000 0.00000 0.00000 2.63796 R25 2.64009 0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 -0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59606 -0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 -0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61892 -0.00000 0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64949 -0.00000 0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69972 -0.00000 0.00000 -0.00000 -0.00000 2.69972 A1 1.56310 -0.00000 0.00000 0.00000 0.00000 1.56310 A2 1.86981 -0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A4 1.91022 -0.00000 0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 0.00000 0.00000 0.00000 0.00000 2.27472 A6 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A7 1.79355 -0.00000 0.00000 -0.00000 -0.00000 1.79355 A8 1.79174 0.00000 0.00000 0.00000 0.00000 1.79174 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93158 -0.00000 0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90834 0.00000 0.00000 -0.00000 -0.00000 1.90834 A14 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A15 1.94243 -0.00000 0.00000 -0.00000 -0.00000 1.94243 A16 1.97246 -0.00000 0.00000 0.00000 0.00000 1.97246 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A19 1.89897 -0.00000 0.00000 0.00000 0.00000 1.89897 A20 1.87162 -0.00000 0.00000 -0.00000 -0.00000 1.87162 A21 1.94723 0.00000 0.00000 0.00000 0.00000 1.94723 A22 1.89202 -0.00000 0.00000 0.00000 0.00000 1.89202 A23 1.87701 -0.00000 0.00000 -0.00000 -0.00000 1.87701 A24 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A25 1.94520 0.00000 0.00000 -0.00000 -0.00000 1.94520 A26 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A27 2.14826 0.00000 0.00000 -0.00000 -0.00000 2.14826 A28 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A29 2.02898 -0.00000 0.00000 0.00000 0.00000 2.02898 A30 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92615 A31 1.93090 -0.00000 0.00000 -0.00000 -0.00000 1.93090 A32 1.91974 -0.00000 0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 0.00000 0.00000 0.00000 0.00000 1.89940 A34 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A35 1.89062 0.00000 0.00000 0.00000 0.00000 1.89062 A36 1.98163 0.00000 0.00000 0.00000 0.00000 1.98163 A37 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A38 2.19310 0.00000 0.00000 -0.00000 -0.00000 2.19310 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 A41 2.15837 -0.00000 0.00000 -0.00000 -0.00000 2.15837 A42 2.13457 -0.00000 0.00000 0.00000 0.00000 2.13457 A43 2.05644 -0.00000 0.00000 -0.00000 -0.00000 2.05644 A44 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07738 0.00000 0.00000 -0.00000 -0.00000 2.07738 A47 2.20588 -0.00000 0.00000 0.00000 0.00000 2.20588 A48 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 A49 2.11045 -0.00000 0.00000 0.00000 0.00000 2.11045 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12116 -0.00000 0.00000 0.00000 0.00000 2.12116 A53 2.09548 0.00000 0.00000 0.00000 0.00000 2.09548 A54 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A55 2.14410 -0.00000 0.00000 0.00000 0.00000 2.14410 A56 2.21189 0.00000 0.00000 -0.00000 -0.00000 2.21189 A57 1.92311 0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10549 -0.00000 0.00000 0.00000 0.00000 2.10549 A59 2.25459 0.00000 0.00000 -0.00000 -0.00000 2.25459 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08499 -0.00000 0.00000 0.00000 0.00000 2.08499 A62 2.12915 0.00000 0.00000 0.00000 0.00000 2.12915 A63 2.12564 0.00000 0.00000 0.00000 0.00000 2.12564 A64 2.08582 0.00000 0.00000 -0.00000 -0.00000 2.08581 A65 2.07173 -0.00000 0.00000 0.00000 0.00000 2.07173 A66 2.00205 0.00000 0.00000 0.00000 0.00000 2.00205 A67 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 A68 2.15821 0.00000 0.00000 0.00000 0.00000 2.15821 A69 2.10998 -0.00000 0.00000 -0.00000 -0.00000 2.10998 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07116 0.00000 0.00000 0.00000 0.00000 2.07116 A72 2.11076 -0.00000 0.00000 -0.00000 -0.00000 2.11076 A73 2.07375 -0.00000 0.00000 -0.00000 -0.00000 2.07375 A74 2.09867 0.00000 0.00000 0.00000 0.00000 2.09868 A75 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A76 2.09858 -0.00000 0.00000 0.00000 0.00000 2.09858 A77 2.09317 0.00000 0.00000 -0.00000 -0.00000 2.09317 A78 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A79 2.09970 -0.00000 0.00000 0.00000 0.00000 2.09970 A80 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A82 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A83 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A84 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D1 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D2 3.12066 0.00000 0.00000 -0.00000 -0.00000 3.12066 D3 -0.00377 0.00000 0.00000 -0.00000 -0.00000 -0.00377 D4 3.13862 -0.00000 0.00000 -0.00002 -0.00002 3.13860 D5 -2.80360 0.00000 0.00000 -0.00001 -0.00001 -2.80361 D6 -0.72433 -0.00000 0.00000 -0.00001 -0.00001 -0.72434 D7 1.39826 -0.00000 0.00000 -0.00001 -0.00001 1.39825 D8 3.11368 -0.00000 0.00000 0.00001 0.00001 3.11368 D9 -0.00116 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D10 -0.98186 0.00000 0.00000 0.00001 0.00001 -0.98184 D11 1.10509 0.00000 0.00000 0.00001 0.00001 1.10511 D12 -3.12002 0.00000 0.00000 0.00001 0.00001 -3.12000 D13 2.12664 0.00000 0.00000 0.00002 0.00002 2.12666 D14 -2.06960 0.00000 0.00000 0.00002 0.00002 -2.06957 D15 -0.01152 0.00000 0.00000 0.00002 0.00002 -0.01150 D16 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D17 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D18 -3.11510 -0.00000 0.00000 -0.00001 -0.00001 -3.11511 D19 0.03336 0.00000 0.00000 -0.00001 -0.00001 0.03335 D20 -0.00802 -0.00000 0.00000 0.00000 0.00000 -0.00802 D21 -3.12015 -0.00000 0.00000 0.00000 0.00000 -3.12015 D22 0.00511 0.00000 0.00000 -0.00000 -0.00000 0.00511 D23 -3.13609 0.00000 0.00000 0.00001 0.00001 -3.13608 D24 0.00587 0.00000 0.00000 0.00000 0.00000 0.00588 D25 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D26 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D27 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D30 -0.92270 0.00000 0.00000 0.00002 0.00002 -0.92268 D31 1.24799 0.00000 0.00000 0.00002 0.00002 1.24801 D32 -2.98731 0.00000 0.00000 0.00002 0.00002 -2.98729 D33 -2.99286 0.00000 0.00000 0.00002 0.00002 -2.99285 D34 -0.82218 0.00000 0.00000 0.00002 0.00002 -0.82216 D35 1.22571 0.00000 0.00000 0.00002 0.00002 1.22573 D36 1.17348 0.00000 0.00000 0.00002 0.00002 1.17349 D37 -2.93902 0.00000 0.00000 0.00002 0.00002 -2.93900 D38 -0.89113 0.00000 0.00000 0.00002 0.00002 -0.89112 D39 1.15773 0.00000 0.00000 -0.00000 -0.00000 1.15773 D40 -0.92690 0.00000 0.00000 -0.00000 -0.00000 -0.92690 D41 -3.02690 0.00000 0.00000 -0.00000 -0.00000 -3.02690 D42 -3.07473 -0.00000 0.00000 0.00000 0.00000 -3.07473 D43 1.12382 -0.00000 0.00000 -0.00000 -0.00000 1.12382 D44 -0.97618 -0.00000 0.00000 0.00000 0.00000 -0.97618 D45 -0.96837 0.00000 0.00000 -0.00000 -0.00000 -0.96837 D46 -3.05300 0.00000 0.00000 -0.00000 -0.00000 -3.05300 D47 1.13018 0.00000 0.00000 -0.00000 -0.00000 1.13018 D48 -3.09864 0.00000 0.00000 0.00000 0.00000 -3.09864 D49 0.04811 0.00000 0.00000 0.00001 0.00001 0.04812 D50 1.12437 0.00000 0.00000 0.00001 0.00001 1.12438 D51 -2.01206 0.00000 0.00000 0.00001 0.00001 -2.01206 D52 -0.98839 0.00000 0.00000 0.00001 0.00001 -0.98838 D53 2.15837 0.00000 0.00000 0.00001 0.00001 2.15837 D54 1.12776 -0.00000 0.00000 0.00001 0.00001 1.12777 D55 -0.97538 -0.00000 0.00000 0.00001 0.00001 -0.97537 D56 -3.06341 -0.00000 0.00000 0.00001 0.00001 -3.06340 D57 -1.07221 0.00000 0.00000 0.00000 0.00000 -1.07220 D58 3.10784 0.00000 0.00000 0.00001 0.00001 3.10784 D59 1.01980 0.00000 0.00000 0.00001 0.00001 1.01981 D60 -3.11775 0.00000 0.00000 0.00001 0.00001 -3.11775 D61 1.06229 0.00000 0.00000 0.00001 0.00001 1.06230 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02574 D63 1.93079 0.00000 0.00000 0.00004 0.00004 1.93083 D64 -1.24225 0.00000 0.00000 0.00004 0.00004 -1.24221 D65 -2.16953 0.00000 0.00000 0.00004 0.00004 -2.16949 D66 0.94062 0.00000 0.00000 0.00004 0.00004 0.94066 D67 -0.10703 0.00000 0.00000 0.00004 0.00004 -0.10698 D68 3.00312 0.00000 0.00000 0.00004 0.00004 3.00316 D69 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D70 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D73 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D74 0.00777 0.00000 0.00000 -0.00000 -0.00000 0.00777 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12900 0.00000 0.00000 0.00000 0.00000 -3.12900 D77 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D82 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D86 3.14091 0.00000 0.00000 0.00002 0.00002 3.14093 D87 3.14137 -0.00000 0.00000 -0.00001 -0.00001 3.14136 D88 -0.00110 -0.00000 0.00000 0.00001 0.00001 -0.00109 D89 -3.10203 -0.00000 0.00000 0.00016 0.00016 -3.10187 D90 0.04006 0.00000 0.00000 0.00016 0.00016 0.04022 D91 0.04000 0.00000 0.00000 0.00018 0.00018 0.04018 D92 -3.10110 0.00000 0.00000 0.00018 0.00018 -3.10092 D93 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D95 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D101 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 D102 0.00462 0.00000 0.00000 0.00003 0.00003 0.00464 D103 0.00127 0.00000 0.00000 0.00001 0.00001 0.00128 D104 -3.13747 -0.00000 0.00000 0.00002 0.00002 -3.13745 D105 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D106 -0.00006 -0.00000 0.00000 -0.00001 -0.00001 -0.00007 D107 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 D108 -3.14117 0.00000 0.00000 -0.00001 -0.00001 -3.14118 D109 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D110 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D111 3.13802 0.00000 0.00000 -0.00002 -0.00002 3.13800 D112 -0.00221 0.00000 0.00000 -0.00001 -0.00001 -0.00222 D113 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D114 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.14012 0.00000 0.00000 -0.00001 -0.00001 3.14011 D120 -0.00114 -0.00000 0.00000 -0.00001 -0.00001 -0.00115 D121 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D122 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000845 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-2.049083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751003 -1.717921 2.564715 2 9 0 -3.568986 -1.136192 1.735003 3 9 0 -7.011178 -1.111531 -1.434047 4 8 0 -0.872854 0.284326 -1.260967 5 7 0 -2.126627 2.041249 0.724793 6 7 0 1.549197 -1.019210 0.232257 7 7 0 -1.818809 2.740825 -0.389730 8 7 0 -3.479180 3.763381 0.741469 9 7 0 8.655353 0.942185 -1.668760 10 6 0 -1.560496 -0.212016 -0.139713 11 6 0 -0.887467 -1.564377 0.258234 12 6 0 -1.435318 0.802078 1.022155 13 6 0 -3.037915 -0.458892 -0.475618 14 6 0 -0.806254 -2.517933 -0.937011 15 6 0 0.477585 -1.385519 0.868398 16 6 0 -3.968926 -0.904529 0.464218 17 6 0 -3.519244 -0.247380 -1.769994 18 6 0 2.651301 -0.970710 1.057276 19 6 0 -5.304499 -1.131156 0.174364 20 6 0 -4.851258 -0.460936 -2.112315 21 6 0 -3.117511 2.662656 1.382994 22 6 0 2.403737 -1.319098 2.362876 23 6 0 -5.722960 -0.899778 -1.127754 24 6 0 3.947345 -0.565848 0.493282 25 6 0 -2.660212 3.761302 -0.336162 26 6 0 5.116553 -0.541617 1.269684 27 6 0 4.026965 -0.191343 -0.856657 28 6 0 6.327444 -0.155034 0.719746 29 6 0 5.232920 0.196938 -1.418393 30 6 0 6.393126 0.217720 -0.631481 31 6 0 7.639963 0.616976 -1.203293 32 1 0 -1.528581 -2.012038 1.023603 33 1 0 -0.376889 1.026107 1.177542 34 1 0 -1.856299 0.404396 1.945386 35 1 0 -0.152238 -2.106401 -1.707142 36 1 0 -1.797665 -2.681940 -1.366910 37 1 0 -0.405904 -3.483793 -0.618036 38 1 0 -1.069498 1.239886 -1.319547 39 1 0 -2.815168 0.087451 -2.523279 40 1 0 -5.989615 -1.475575 0.939758 41 1 0 -5.211334 -0.293288 -3.121090 42 1 0 -3.531242 2.288502 2.309121 43 1 0 3.086897 -1.363112 3.198972 44 1 0 -2.673904 4.525939 -1.100849 45 1 0 5.087998 -0.829265 2.315351 46 1 0 3.125079 -0.208995 -1.457896 47 1 0 7.224565 -0.140735 1.329351 48 1 0 5.282594 0.485062 -2.463125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437244 0.000000 3 F 8.752672 4.678908 0.000000 4 O 4.613215 4.273504 6.297411 0.000000 5 N 5.079117 3.632776 6.201568 2.932912 0.000000 6 N 2.562356 5.335517 8.721532 3.129738 4.808398 7 N 5.934062 4.754879 6.549194 2.772773 1.351414 8 N 7.159843 5.000099 6.400988 4.786074 2.189844 9 N 9.352926 12.858450 15.802311 9.559593 11.099015 10 C 3.863251 2.898741 5.674008 1.405851 2.478927 11 C 2.833375 3.091074 6.369358 2.392883 3.841059 12 C 3.675579 2.969442 6.386318 2.407713 1.449785 13 C 5.018433 2.372260 4.139003 2.420048 2.919269 14 C 3.914991 4.084307 6.381700 2.821709 5.029028 15 C 1.750068 4.145830 7.839509 3.024279 4.306423 16 C 5.229859 1.352226 3.591874 3.738355 3.484188 17 C 6.259968 3.616279 3.612924 2.746852 3.660760 18 C 2.538076 6.259287 9.979480 4.401027 5.657830 19 C 6.536603 2.334015 2.345234 4.868597 4.523936 20 C 7.405400 4.111211 2.355541 4.136171 4.661945 21 C 5.962493 3.841743 6.110717 4.205409 1.342097 22 C 1.712112 6.008419 10.153834 5.141912 5.873623 23 C 7.497725 3.590386 1.340955 4.994334 5.001518 24 C 3.979284 7.639528 11.140089 5.199472 6.613901 25 C 7.076254 5.394539 6.624256 4.017372 2.090197 26 C 4.703065 8.718293 12.438522 6.554341 7.709200 27 C 4.976762 8.081332 11.091471 4.939429 6.734401 28 C 6.078094 9.996638 13.545204 7.480679 8.734702 29 C 6.294395 9.444294 12.313825 6.108429 7.884013 30 C 6.767269 10.328456 13.493939 7.293502 8.817649 31 C 8.191911 11.719545 14.754556 8.519510 10.056459 32 H 2.767316 2.331619 6.075346 3.304924 4.108051 33 H 3.275069 3.895612 7.443366 2.596642 2.072940 34 H 3.418453 2.313217 6.347549 3.355932 2.059663 35 H 4.383552 4.946094 6.936094 2.536520 5.197646 36 H 4.783588 3.892144 5.445311 3.108896 5.176095 37 H 3.819245 4.588367 7.065632 3.850990 5.940553 38 H 5.210599 4.606894 6.391075 0.977341 2.437013 39 H 6.470288 4.494276 4.497832 2.324816 3.852452 40 H 6.937950 2.570416 2.609803 5.841377 5.228473 41 H 8.361066 5.195136 2.599053 4.755639 5.454933 42 H 5.869785 3.472689 6.138526 4.881524 2.131706 43 H 2.446339 6.818760 11.113023 6.187467 6.700155 44 H 8.009502 6.395542 7.120677 4.610932 3.131479 45 H 4.434119 8.681842 12.669953 7.040021 7.925941 46 H 4.908615 7.474277 10.176387 4.033066 6.116220 47 H 6.776478 10.846947 14.533933 8.512264 9.621401 48 H 7.118119 9.929916 12.439652 6.274952 8.214688 6 7 8 9 10 6 N 0.000000 7 N 5.086079 0.000000 8 N 6.958236 2.254343 0.000000 9 N 7.613041 10.704162 12.689178 0.000000 10 C 3.234210 2.974643 4.501290 10.393927 0.000000 11 C 2.497041 4.452192 5.944367 10.052939 1.562117 12 C 3.584461 2.428831 3.609082 10.444247 1.547254 13 C 4.675109 3.425169 4.416288 11.837192 1.535105 14 C 3.026799 5.383244 7.029704 10.100984 2.553785 15 C 1.298927 4.887026 6.494864 8.873065 2.558744 16 C 5.524187 4.317503 4.701712 12.935701 2.577759 17 C 5.503983 3.704858 4.732362 12.232993 2.548679 18 C 1.377549 5.987587 7.752042 6.865791 4.443831 19 C 6.854856 5.240274 5.254511 14.232826 3.867949 20 C 6.839190 4.734377 5.279350 13.586539 3.844768 21 C 6.054626 2.198928 1.324369 12.283059 3.606476 22 C 2.315104 6.472226 7.941616 7.774973 4.817024 23 C 7.399201 5.388976 5.502144 14.505910 4.333054 24 C 2.454543 6.705395 8.599831 5.395733 5.555374 25 C 6.394962 1.323709 1.353514 11.737345 4.127376 26 C 3.745714 7.850307 9.628014 4.833139 6.832131 27 C 2.830271 6.556577 8.633427 4.833877 5.633307 28 C 4.880173 8.716558 10.560508 3.511126 7.934829 29 C 4.215860 7.566795 9.658426 3.511570 6.924793 30 C 5.073429 8.594206 10.579184 2.592001 7.980389 31 C 6.468024 9.728360 11.718247 1.163373 9.298756 32 H 3.329363 4.967036 6.102450 10.940236 2.143456 33 H 2.964236 2.734178 4.160173 9.470474 2.160795 34 H 4.069259 3.303493 3.919941 11.128616 2.194334 35 H 2.799667 5.292318 7.177645 9.320355 2.833499 36 H 4.064910 5.510146 6.986767 11.067565 2.768174 37 H 3.258770 6.387041 7.988417 10.139018 3.502342 38 H 3.790670 1.918031 4.052453 9.735672 1.934194 39 H 5.278765 3.547556 4.961043 11.534020 2.710216 40 H 7.585679 6.077926 5.812767 15.070668 4.730638 41 H 7.581338 5.308050 5.863128 13.997166 4.714216 42 H 6.408212 3.228129 2.153024 12.889887 4.016618 43 H 3.359195 7.333964 8.685253 7.747059 5.836960 44 H 7.096508 2.103214 2.150371 11.896128 4.961015 45 H 4.110775 8.232070 9.847133 5.633578 7.114127 46 H 2.448770 5.855292 8.014563 5.652752 4.867466 47 H 5.846806 9.645789 11.408676 3.494072 8.907330 48 H 4.844189 7.734168 9.888654 3.495065 7.260305 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530155 0.000000 14 C 1.531168 3.905961 3.071294 0.000000 15 C 1.505874 2.910055 3.876049 2.487993 0.000000 16 C 3.158040 3.105313 1.395946 3.816938 4.490676 17 C 3.574135 3.638710 1.397078 3.634500 4.922511 18 C 3.676110 4.454713 5.914296 4.280861 2.220987 19 C 4.439019 4.407574 2.451902 4.836582 5.829141 20 C 4.748550 4.805077 2.442744 4.687711 6.175441 21 C 4.909785 2.534113 3.633845 6.128853 5.438496 22 C 3.914295 4.586421 6.197465 4.757153 2.438839 23 C 5.073919 5.089431 2.798059 5.179654 6.532023 24 C 4.942440 5.578887 7.052947 5.334142 3.584941 25 C 5.644360 3.478851 4.239357 6.574723 6.147073 26 C 6.173923 6.692817 8.339560 6.622309 4.732148 27 C 5.223012 5.861174 7.080205 5.364652 4.123103 28 C 7.365744 7.827387 9.446225 7.695310 5.979720 29 C 6.585776 7.126560 8.350188 6.638816 5.508793 30 C 7.548146 8.022501 9.456566 7.707673 6.309805 31 C 8.922524 9.345994 10.756583 9.013165 7.720204 32 H 1.094174 2.815662 2.634011 2.149813 2.107443 33 H 2.795787 1.092980 3.466874 4.149207 2.577137 34 H 2.767884 1.089831 2.828911 4.236840 3.132205 35 H 2.167269 4.189822 3.543737 1.090961 2.747682 36 H 2.172211 4.239966 2.697140 1.092981 3.442975 37 H 2.164234 4.703043 4.012205 1.093120 2.718969 38 H 3.222797 2.410201 2.733629 3.786402 3.751443 39 H 3.765817 3.871018 2.130968 3.652398 4.951296 40 H 5.148230 5.092752 3.427750 5.610348 6.468220 41 H 5.633056 5.711795 3.427784 5.396664 7.033689 42 H 5.102975 2.873784 3.942881 6.408179 5.625371 43 H 4.948133 5.465986 7.199552 5.796257 3.498655 44 H 6.490794 4.461880 5.037058 7.289108 6.982488 45 H 6.362256 6.847429 8.599833 6.940581 4.864052 46 H 4.569759 5.288681 6.245784 4.588889 3.715519 47 H 8.305367 8.716470 10.424857 8.676493 6.876315 48 H 7.048095 7.574828 8.606515 6.958525 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647067 6.825855 0.000000 19 C 1.385328 2.783653 8.006250 0.000000 20 C 2.759313 1.391780 8.160550 2.425597 0.000000 21 C 3.780723 4.309412 6.825440 4.542765 4.997989 22 C 6.662402 7.301432 1.373774 8.015099 8.567306 23 C 2.368762 2.386307 8.654920 1.387139 1.386293 24 C 7.923565 7.808572 1.470283 9.274584 9.176904 25 C 4.911550 4.343195 7.248848 5.584715 5.077667 26 C 9.128330 9.159870 2.511315 10.495028 10.526238 27 C 8.135577 7.601487 2.482540 9.435173 8.970631 28 C 10.326775 10.156998 3.780646 11.685563 11.535924 29 C 9.456819 8.770486 3.762591 10.739549 10.129412 30 C 10.480082 9.988374 4.273818 11.802682 11.361762 31 C 11.826321 11.206970 5.702427 13.134421 12.570554 32 H 2.737658 3.857582 4.307774 3.969221 4.824944 33 H 4.139918 4.492676 3.629280 5.471883 5.749300 34 H 2.893153 4.122408 4.795635 4.169475 5.116983 35 H 4.552627 3.846640 4.097760 5.571083 4.995249 36 H 3.350611 3.008886 5.347737 4.132595 3.848755 37 H 4.529791 4.636191 4.297529 5.491725 5.579580 38 H 4.023309 2.901055 4.937648 5.078272 4.221729 39 H 3.352659 1.084100 6.619846 3.867694 2.148322 40 H 2.153002 3.867034 8.656450 1.083437 3.411818 41 H 3.843388 2.165811 8.929651 3.401576 1.084153 42 H 3.713580 4.803126 7.100240 4.404054 5.371309 43 H 7.581149 8.341258 2.220492 8.922869 9.593644 44 H 5.797973 4.893560 7.951632 6.367803 5.534696 45 H 9.244470 9.545326 2.745952 10.615035 10.887089 46 H 7.382628 6.651760 2.670350 8.635534 8.007103 47 H 11.252826 11.182431 4.655924 12.621109 12.560777 48 H 9.802598 8.859416 4.629924 11.029735 10.183956 21 22 23 24 25 21 C 0.000000 22 C 6.877406 0.000000 23 C 5.077712 8.854577 0.000000 24 C 7.818376 2.538797 9.810916 0.000000 25 C 2.090848 7.664128 5.633180 7.941790 0.000000 26 C 8.836289 3.026370 11.107252 1.403722 9.031719 27 C 8.012795 3.777843 9.779388 1.403186 7.785414 28 C 9.878585 4.410261 12.213933 2.425887 9.860558 29 C 9.146432 4.959903 11.014471 2.426736 8.727970 30 C 10.024372 5.219503 12.177629 2.803733 9.726620 31 C 11.251530 6.624501 13.448940 4.232360 10.804274 32 H 4.950416 4.211525 4.843374 5.688450 6.038295 33 H 3.198673 3.825818 6.132202 4.658490 3.871197 34 H 2.647013 4.614394 5.108437 6.060714 4.137700 35 H 6.409812 4.870103 5.729274 4.901199 6.526827 36 H 6.153753 5.781040 4.317550 6.398695 6.581930 37 H 7.009691 4.633122 5.933636 5.357257 7.592942 38 H 3.677276 5.672037 5.125394 5.631673 3.139261 39 H 4.688503 7.286279 3.373036 7.433573 4.278396 40 H 5.056718 8.514582 2.162696 9.988499 6.335439 41 H 5.780006 9.440099 2.145456 9.849841 5.541096 42 H 1.081146 6.945620 5.175024 8.208157 3.150454 43 H 7.615725 1.080603 9.825926 2.949027 8.472666 44 H 3.136572 8.481997 6.223815 8.503439 1.081481 45 H 8.966224 2.729002 11.346222 2.165736 9.388216 46 H 7.435520 4.043633 8.881103 2.147222 7.105712 47 H 10.715429 5.069231 13.200452 3.408799 10.756796 48 H 9.491907 5.901957 11.172432 3.409933 8.851322 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789009 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718273 3.718506 2.452913 2.452867 1.428628 32 H 6.810323 6.141205 8.078238 7.520692 8.394318 33 H 5.713506 5.001408 6.822958 6.236694 7.054017 34 H 7.069100 6.543634 8.293902 7.849527 8.644542 35 H 6.250616 4.675095 7.189152 5.864186 7.028540 36 H 7.703183 6.355293 8.761096 7.597349 8.719974 37 H 6.535856 5.526979 7.629435 6.781201 7.741330 38 H 6.938667 5.313814 7.798671 6.388895 7.563664 39 H 8.814448 7.047704 9.703781 8.124314 9.401518 40 H 11.150251 10.257107 12.389600 11.588937 12.596361 41 H 11.225231 9.512319 12.162012 10.593486 11.879511 42 H 9.158294 8.561441 10.280597 9.750873 10.555963 43 H 2.918306 4.324916 4.255251 5.325339 5.301184 44 H 9.591182 8.198415 10.307780 9.019919 10.049482 45 H 1.084885 3.405051 2.129970 3.874912 3.388710 46 H 3.393568 1.084066 3.873007 2.146936 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794539 0.000000 33 H 8.372913 3.252756 0.000000 34 H 10.006916 2.606959 1.778978 0.000000 35 H 8.269767 3.059443 4.264327 4.748567 0.000000 36 H 9.998922 2.497144 4.716191 4.527716 1.776073 37 H 9.049575 2.474155 4.854291 4.877785 1.774178 38 H 8.732482 4.034367 2.600166 3.460764 3.491309 39 H 10.551422 4.317815 4.530161 4.581359 3.545457 40 H 13.954814 4.493956 6.149606 4.650793 6.440419 41 H 13.025451 5.804761 6.602341 6.116551 5.557075 42 H 11.829069 4.915064 3.581069 2.547075 6.845671 43 H 6.635594 5.143538 4.668229 5.397291 5.925744 44 H 11.030246 6.969232 4.766148 5.189907 7.121399 45 H 4.580939 6.844464 5.882346 7.062722 6.728418 46 H 4.596871 5.573631 4.553547 6.064050 3.795140 47 H 2.675999 8.956162 7.691987 9.118046 8.215922 48 H 2.676147 8.048906 6.751069 8.390785 6.068327 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989135 4.821371 0.000000 39 H 3.168916 4.710445 2.413388 0.000000 40 H 4.934418 6.134940 6.056876 4.951040 0.000000 41 H 4.520613 6.287827 4.769799 2.498790 4.300467 42 H 6.420575 7.187167 4.508549 5.358123 4.699684 43 H 6.815097 5.591645 6.668451 8.347614 9.354131 44 H 7.265817 8.338629 3.663344 4.662985 7.153753 45 H 8.025198 6.770098 7.443697 9.311967 11.181390 46 H 5.509733 4.888508 4.439918 6.042305 9.509502 47 H 9.753369 8.555256 8.815569 10.755978 13.287142 48 H 7.833369 7.177407 6.498200 8.107741 11.936767 41 42 43 44 45 41 H 0.000000 42 H 6.243040 0.000000 43 H 10.485626 7.610905 0.000000 44 H 5.809033 4.167619 9.292804 0.000000 45 H 11.658405 9.165795 2.251707 10.029743 0.000000 46 H 8.501124 8.045776 4.797903 7.495017 4.298277 47 H 13.209137 11.070164 4.702126 11.209969 2.451773 48 H 10.543305 10.183832 6.347927 9.027200 4.959754 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479328 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740234 0.0623686 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5508365127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000001 0.000006 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2835 2502. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2258 2102. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 5 cycles NFock= 5 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 0.000000712 -0.000003201 -0.000002045 2 9 0.000000353 -0.000002419 -0.000000739 3 9 -0.000000292 0.000001398 -0.000000134 4 8 -0.000000371 0.000001649 0.000000698 5 7 -0.000000010 -0.000000840 0.000002928 6 7 -0.000000119 -0.000000294 -0.000001476 7 7 -0.000000421 0.000000374 0.000004248 8 7 -0.000000379 -0.000000952 0.000005553 9 7 -0.000000348 0.000002547 -0.000000141 10 6 -0.000000104 0.000000114 0.000000054 11 6 0.000000263 -0.000000493 -0.000001651 12 6 0.000000065 -0.000001425 0.000001396 13 6 -0.000000035 0.000000320 0.000000349 14 6 -0.000000043 0.000001238 -0.000002826 15 6 0.000000111 -0.000001044 -0.000002005 16 6 0.000000411 -0.000000733 -0.000000561 17 6 -0.000000294 0.000002037 0.000000442 18 6 0.000000575 -0.000001132 -0.000001470 19 6 -0.000000093 -0.000000576 -0.000000494 20 6 -0.000000181 0.000002449 0.000000274 21 6 0.000000276 -0.000002324 0.000004075 22 6 0.000000347 -0.000002918 -0.000002059 23 6 -0.000000121 0.000000999 0.000000208 24 6 -0.000000018 -0.000000426 -0.000001325 25 6 0.000000114 0.000000123 0.000005018 26 6 0.000000088 -0.000001392 -0.000001420 27 6 -0.000000181 0.000001199 -0.000000534 28 6 0.000000224 -0.000000554 -0.000001128 29 6 -0.000000384 0.000002100 -0.000000777 30 6 -0.000000258 0.000001045 -0.000000488 31 6 0.000000116 0.000002091 -0.000000686 32 1 0.000000274 -0.000001417 -0.000002194 33 1 0.000000114 -0.000001565 0.000001479 34 1 0.000000361 -0.000002580 0.000000941 35 1 -0.000000189 0.000002088 -0.000002553 36 1 -0.000000092 0.000001583 -0.000002996 37 1 0.000000115 0.000000703 -0.000004245 38 1 -0.000000212 0.000001522 0.000001842 39 1 -0.000000507 0.000003026 0.000000693 40 1 0.000000261 -0.000001553 -0.000000707 41 1 -0.000000516 0.000003638 0.000000655 42 1 0.000000264 -0.000003189 0.000003657 43 1 0.000000611 -0.000003938 -0.000002117 44 1 -0.000000481 0.000001289 0.000006319 45 1 0.000000443 -0.000002652 -0.000001839 46 1 -0.000000258 0.000002003 -0.000000740 47 1 0.000000239 -0.000001301 -0.000001312 48 1 -0.000000430 0.000003384 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000069 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 58 DE= 3.64D-12 DEPred=-2.05D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 3.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00016 0.00227 0.00268 0.00320 0.00507 Eigenvalues --- 0.00559 0.00986 0.01228 0.01406 0.01492 Eigenvalues --- 0.01801 0.01887 0.01914 0.02050 0.02065 Eigenvalues --- 0.02125 0.02133 0.02161 0.02171 0.02175 Eigenvalues --- 0.02185 0.02192 0.02202 0.02207 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02447 Eigenvalues --- 0.02489 0.02508 0.02924 0.03841 0.04749 Eigenvalues --- 0.04853 0.04922 0.05478 0.05585 0.05679 Eigenvalues --- 0.05851 0.05982 0.06070 0.06504 0.06797 Eigenvalues --- 0.07258 0.08092 0.08784 0.09340 0.12420 Eigenvalues --- 0.13489 0.14842 0.15265 0.15883 0.15998 Eigenvalues --- 0.16003 0.16005 0.16006 0.16015 0.16033 Eigenvalues --- 0.16060 0.16099 0.16418 0.16694 0.17445 Eigenvalues --- 0.18214 0.18585 0.19892 0.20555 0.21872 Eigenvalues --- 0.22462 0.22740 0.23224 0.23762 0.23950 Eigenvalues --- 0.24190 0.24466 0.24863 0.24963 0.25029 Eigenvalues --- 0.25511 0.25859 0.26049 0.26274 0.26801 Eigenvalues --- 0.27799 0.28381 0.29233 0.29714 0.31572 Eigenvalues --- 0.32190 0.32923 0.33495 0.34444 0.34497 Eigenvalues --- 0.34533 0.34548 0.34796 0.34938 0.35173 Eigenvalues --- 0.35401 0.35407 0.35461 0.35479 0.35519 Eigenvalues --- 0.35528 0.35609 0.35907 0.36085 0.36203 Eigenvalues --- 0.37449 0.41317 0.41648 0.42190 0.42517 Eigenvalues --- 0.42850 0.43542 0.44215 0.45590 0.45974 Eigenvalues --- 0.46551 0.46992 0.47283 0.47544 0.47672 Eigenvalues --- 0.47793 0.48722 0.49664 0.51959 0.52607 Eigenvalues --- 0.53184 0.55237 0.55800 0.56932 0.61121 Eigenvalues --- 0.62910 0.65224 1.25803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.09932336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25907 0.74093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 -0.00000 0.00000 -0.00000 0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R10 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 -0.00000 0.00000 2.50270 R14 2.55777 0.00000 0.00000 -0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 0.00000 0.00000 2.19846 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 -0.00000 -0.00000 2.05948 R24 2.63796 -0.00000 -0.00000 0.00000 -0.00000 2.63796 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 0.00000 -0.00000 2.06162 R27 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59606 -0.00000 -0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62131 -0.00000 -0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 -0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 0.00000 0.00000 0.00000 2.65265 R41 2.65164 -0.00000 -0.00000 0.00000 -0.00000 2.65164 R42 2.04370 0.00000 0.00000 -0.00000 0.00000 2.04370 R43 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61891 0.00000 0.00000 -0.00000 0.00000 2.61891 R46 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 0.00000 0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 0.00000 0.00000 -0.00000 0.00000 2.69972 A1 1.56310 0.00000 -0.00000 -0.00000 -0.00000 1.56310 A2 1.86981 0.00000 0.00000 -0.00000 0.00000 1.86981 A3 2.09787 -0.00000 -0.00000 0.00000 -0.00000 2.09787 A4 1.91022 0.00000 0.00000 -0.00000 0.00000 1.91022 A5 2.27472 -0.00000 -0.00000 -0.00000 -0.00000 2.27472 A6 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A7 1.79355 0.00000 0.00000 0.00000 0.00000 1.79355 A8 1.79174 -0.00000 -0.00000 0.00000 -0.00000 1.79174 A9 1.87348 0.00000 -0.00000 0.00000 -0.00000 1.87348 A10 1.90492 0.00000 -0.00000 -0.00000 -0.00000 1.90492 A11 1.93158 -0.00000 0.00000 -0.00000 0.00000 1.93158 A12 1.91905 -0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90834 -0.00000 0.00000 -0.00000 0.00000 1.90834 A14 1.92579 -0.00000 -0.00000 0.00000 -0.00000 1.92579 A15 1.94243 0.00000 0.00000 0.00000 0.00000 1.94243 A16 1.97246 -0.00000 -0.00000 0.00000 -0.00000 1.97246 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92004 -0.00000 0.00000 0.00000 0.00000 1.92004 A19 1.89897 -0.00000 -0.00000 -0.00000 -0.00000 1.89897 A20 1.87162 0.00000 0.00000 -0.00000 0.00000 1.87162 A21 1.94723 -0.00000 -0.00000 0.00000 -0.00000 1.94723 A22 1.89202 0.00000 -0.00000 0.00000 -0.00000 1.89202 A23 1.87701 0.00000 0.00000 -0.00000 0.00000 1.87701 A24 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A25 1.94520 -0.00000 0.00000 0.00000 0.00000 1.94520 A26 1.90544 -0.00000 -0.00000 0.00000 -0.00000 1.90544 A27 2.14826 0.00000 0.00000 0.00000 0.00000 2.14826 A28 2.10594 -0.00000 -0.00000 0.00000 -0.00000 2.10594 A29 2.02898 -0.00000 -0.00000 -0.00000 -0.00000 2.02898 A30 1.92615 0.00000 0.00000 0.00000 0.00000 1.92616 A31 1.93090 0.00000 0.00000 -0.00000 0.00000 1.93090 A32 1.91974 0.00000 0.00000 -0.00000 0.00000 1.91974 A33 1.89940 -0.00000 -0.00000 -0.00000 -0.00000 1.89940 A34 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.98163 -0.00000 -0.00000 -0.00000 -0.00000 1.98163 A37 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A38 2.19310 -0.00000 0.00000 0.00000 0.00000 2.19310 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 A41 2.15837 0.00000 0.00000 0.00000 0.00000 2.15837 A42 2.13457 0.00000 -0.00000 0.00000 -0.00000 2.13457 A43 2.05644 0.00000 0.00000 0.00000 0.00000 2.05644 A44 2.09215 -0.00000 -0.00000 -0.00000 -0.00000 2.09215 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07738 -0.00000 0.00000 -0.00000 0.00000 2.07738 A47 2.20588 0.00000 -0.00000 0.00000 -0.00000 2.20588 A48 2.04874 -0.00000 -0.00000 0.00000 -0.00000 2.04874 A49 2.11045 -0.00000 -0.00000 -0.00000 -0.00000 2.11045 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12116 -0.00000 -0.00000 -0.00000 -0.00000 2.12116 A53 2.09548 0.00000 -0.00000 0.00000 0.00000 2.09548 A54 1.92718 -0.00000 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2.11076 A73 2.07375 -0.00000 0.00000 -0.00000 0.00000 2.07375 A74 2.09868 -0.00000 -0.00000 0.00000 -0.00000 2.09867 A75 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A76 2.09858 0.00000 -0.00000 -0.00000 -0.00000 2.09858 A77 2.09317 -0.00000 0.00000 0.00000 0.00000 2.09318 A78 2.09063 -0.00000 -0.00000 -0.00000 -0.00000 2.09063 A79 2.09970 0.00000 -0.00000 -0.00000 -0.00000 2.09970 A80 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.09184 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A82 2.09498 0.00000 0.00000 -0.00000 0.00000 2.09498 A83 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D1 0.00694 0.00000 0.00000 -0.00000 0.00000 0.00694 D2 3.12066 -0.00000 0.00000 0.00000 0.00000 3.12066 D3 -0.00377 -0.00000 0.00000 0.00000 0.00000 -0.00377 D4 3.13860 0.00000 0.00001 0.00000 0.00001 3.13862 D5 -2.80361 0.00000 0.00001 -0.00000 0.00000 -2.80360 D6 -0.72434 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000575 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-3.809944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751004 -1.717909 2.564701 2 9 0 -3.568988 -1.136227 1.734986 3 9 0 -7.011172 -1.111526 -1.434074 4 8 0 -0.872857 0.284364 -1.260951 5 7 0 -2.126649 2.041243 0.724836 6 7 0 1.549203 -1.019203 0.232243 7 7 0 -1.818828 2.740844 -0.389670 8 7 0 -3.479221 3.763359 0.741532 9 7 0 8.655384 0.942106 -1.668778 10 6 0 -1.560499 -0.212002 -0.139708 11 6 0 -0.887462 -1.564366 0.258218 12 6 0 -1.435331 0.802072 1.022179 13 6 0 -3.037915 -0.458881 -0.475621 14 6 0 -0.806246 -2.517904 -0.937042 15 6 0 0.477589 -1.385510 0.868383 16 6 0 -3.968926 -0.904542 0.464204 17 6 0 -3.519242 -0.247347 -1.769995 18 6 0 2.651305 -0.970699 1.057265 19 6 0 -5.304498 -1.131171 0.174341 20 6 0 -4.851254 -0.460905 -2.112323 21 6 0 -3.117546 2.662626 1.383039 22 6 0 2.403738 -1.319086 2.362865 23 6 0 -5.722956 -0.899771 -1.127772 24 6 0 3.947352 -0.565847 0.493272 25 6 0 -2.660243 3.761311 -0.336091 26 6 0 5.116530 -0.541471 1.269716 27 6 0 4.027008 -0.191499 -0.856709 28 6 0 6.327427 -0.154908 0.719775 29 6 0 5.232969 0.196760 -1.418447 30 6 0 6.393145 0.217682 -0.631495 31 6 0 7.639988 0.616915 -1.203310 32 1 0 -1.528573 -2.012042 1.023580 33 1 0 -0.376904 1.026107 1.177573 34 1 0 -1.856312 0.404371 1.945402 35 1 0 -0.152236 -2.106356 -1.707170 36 1 0 -1.797657 -2.681912 -1.366940 37 1 0 -0.405887 -3.483765 -0.618082 38 1 0 -1.069503 1.239925 -1.319513 39 1 0 -2.815166 0.087504 -2.523272 40 1 0 -5.989613 -1.475610 0.939728 41 1 0 -5.211328 -0.293239 -3.121096 42 1 0 -3.531282 2.288448 2.309155 43 1 0 3.086898 -1.363111 3.198961 44 1 0 -2.673935 4.525963 -1.100762 45 1 0 5.087946 -0.828978 2.315421 46 1 0 3.125146 -0.209259 -1.457980 47 1 0 7.224524 -0.140495 1.329414 48 1 0 5.282671 0.484758 -2.463212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437242 0.000000 3 F 8.752673 4.678908 0.000000 4 O 4.613202 4.273504 6.297411 0.000000 5 N 5.079096 3.632776 6.201565 2.932911 0.000000 6 N 2.562357 5.335524 8.721534 3.129743 4.808416 7 N 5.934039 4.754882 6.549197 2.772776 1.351414 8 N 7.159822 5.000095 6.400972 4.786072 2.189843 9 N 9.352927 12.858474 15.802324 9.559619 11.099087 10 C 3.863241 2.898741 5.674008 1.405851 2.478927 11 C 2.833375 3.091072 6.369359 2.392883 3.841059 12 C 3.675560 2.969443 6.386317 2.407713 1.449785 13 C 5.018428 2.372260 4.139004 2.420048 2.919267 14 C 3.915000 4.084300 6.381696 2.821712 5.029028 15 C 1.750069 4.145833 7.839510 3.024276 4.306425 16 C 5.229856 1.352226 3.591875 3.738355 3.484187 17 C 6.259964 3.616278 3.612924 2.746852 3.660757 18 C 2.538076 6.259293 9.979482 4.401026 5.657840 19 C 6.536603 2.334015 2.345234 4.868597 4.523934 20 C 7.405398 4.111210 2.355541 4.136170 4.661941 21 C 5.962473 3.841738 6.110702 4.205406 1.342097 22 C 1.712112 6.008421 10.153834 5.141903 5.873615 23 C 7.497725 3.590386 1.340955 4.994334 5.001515 24 C 3.979285 7.639539 11.140093 5.199478 6.613927 25 C 7.076232 5.394540 6.624251 4.017372 2.090197 26 C 4.703064 8.718282 12.438513 6.554314 7.709147 27 C 4.976764 8.081371 11.091493 4.939488 6.734532 28 C 6.078093 9.996633 13.545199 7.480663 8.734673 29 C 6.294397 9.444334 12.313848 6.108485 7.884146 30 C 6.767270 10.328476 13.493949 7.293521 8.817704 31 C 8.191912 11.719567 14.754567 8.519534 10.056524 32 H 2.767316 2.331618 6.075350 3.304924 4.108049 33 H 3.275046 3.895612 7.443365 2.596642 2.072940 34 H 3.418436 2.313218 6.347549 3.355932 2.059663 35 H 4.383562 4.946087 6.936085 2.536523 5.197648 36 H 4.783595 3.892133 5.445305 3.108904 5.176095 37 H 3.819260 4.588363 7.065631 3.850991 5.940553 38 H 5.210580 4.606895 6.391078 0.977341 2.437013 39 H 6.470282 4.494276 4.497831 2.324817 3.852448 40 H 6.937951 2.570416 2.609804 5.841376 5.228472 41 H 8.361063 5.195136 2.599053 4.755638 5.454928 42 H 5.869768 3.472678 6.138504 4.881519 2.131706 43 H 2.446337 6.818762 11.113025 6.187458 6.700148 44 H 8.009479 6.395543 7.120675 4.610933 3.131479 45 H 4.434118 8.681809 12.669932 7.039967 7.925813 46 H 4.908619 7.474339 10.176424 4.033177 6.116437 47 H 6.776476 10.846929 14.533919 8.512230 9.621327 48 H 7.118122 9.929971 12.439687 6.275039 8.214884 6 7 8 9 10 6 N 0.000000 7 N 5.086095 0.000000 8 N 6.958256 2.254343 0.000000 9 N 7.613043 10.704237 12.689275 0.000000 10 C 3.234218 2.974645 4.501286 10.393954 0.000000 11 C 2.497042 4.452194 5.944364 10.052941 1.562117 12 C 3.584479 2.428831 3.609082 10.444299 1.547254 13 C 4.675113 3.425171 4.416279 11.837214 1.535104 14 C 3.026793 5.383249 7.029699 10.100967 2.553786 15 C 1.298927 4.887025 6.494866 8.873066 2.558743 16 C 5.524192 4.317506 4.701704 12.935722 2.577759 17 C 5.503986 3.704860 4.732349 12.233011 2.548678 18 C 1.377549 5.987592 7.752055 6.865792 4.443833 19 C 6.854860 5.240277 5.254500 14.232844 3.867949 20 C 6.839192 4.734379 5.279334 13.586554 3.844768 21 C 6.054646 2.198928 1.324370 12.283145 3.606472 22 C 2.315104 6.472212 7.941610 7.774974 4.817019 23 C 7.399203 5.388979 5.502130 14.505925 4.333054 24 C 2.454544 6.705417 8.599863 5.395734 5.555384 25 C 6.394979 1.323708 1.353515 11.737435 4.127375 26 C 3.745717 7.850244 9.627953 4.833139 6.832110 27 C 2.830270 6.556719 8.633584 4.833878 5.633360 28 C 4.880176 8.716519 10.560475 3.511126 7.934818 29 C 4.215860 7.566940 9.658592 3.511571 6.924844 30 C 5.073431 8.594261 10.579256 2.592001 7.980409 31 C 6.468026 9.728427 11.718334 1.163373 9.298780 32 H 3.329362 4.967036 6.102445 10.940236 2.143456 33 H 2.964259 2.734175 4.160175 9.470533 2.160796 34 H 4.069276 3.303493 3.919941 11.128666 2.194334 35 H 2.799664 5.292323 7.177641 9.320341 2.833499 36 H 4.064907 5.510153 6.986761 11.067551 2.768176 37 H 3.258757 6.387044 7.988413 10.138980 3.502342 38 H 3.790677 1.918034 4.052453 9.735713 1.934195 39 H 5.278767 3.547557 4.961031 11.534038 2.710216 40 H 7.585683 6.077929 5.812757 15.070686 4.730638 41 H 7.581338 5.308051 5.863111 13.997178 4.714216 42 H 6.408232 3.228129 2.153025 12.889973 4.016611 43 H 3.359195 7.333952 8.685250 7.747061 5.836956 44 H 7.096524 2.103214 2.150371 11.896223 4.961016 45 H 4.110780 8.231929 9.846981 5.633577 7.114079 46 H 2.448767 5.855533 8.014813 5.652752 4.867557 47 H 5.846809 9.645702 11.408586 3.494072 8.907303 48 H 4.844188 7.734389 9.888901 3.495066 7.260380 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530155 0.000000 14 C 1.531168 3.905962 3.071292 0.000000 15 C 1.505874 2.910057 3.876049 2.487993 0.000000 16 C 3.158040 3.105313 1.395946 3.816932 4.490678 17 C 3.574136 3.638709 1.397078 3.634500 4.922511 18 C 3.676111 4.454722 5.914298 4.280860 2.220988 19 C 4.439019 4.407574 2.451902 4.836576 5.829143 20 C 4.748551 4.805075 2.442744 4.687710 6.175441 21 C 4.909781 2.534112 3.633835 6.128847 5.438498 22 C 3.914295 4.586415 6.197462 4.757157 2.438839 23 C 5.073919 5.089430 2.798059 5.179650 6.532024 24 C 4.942441 5.578909 7.052953 5.334137 3.584942 25 C 5.644359 3.478851 4.239355 6.574724 6.147073 26 C 6.173926 6.692777 8.339544 6.622336 4.732150 27 C 5.223011 5.861276 7.080245 5.364602 4.123103 28 C 7.365748 7.827367 9.446216 7.695329 5.979722 29 C 6.585776 7.126660 8.350228 6.638770 5.508794 30 C 7.548148 8.022543 9.456581 7.707660 6.309807 31 C 8.922526 9.346043 10.756602 9.013149 7.720206 32 H 1.094174 2.815659 2.634013 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149210 2.577140 34 H 2.767885 1.089831 2.828911 4.236840 3.132209 35 H 2.167270 4.189825 3.543731 1.090961 2.747685 36 H 2.172211 4.239967 2.697139 1.092981 3.442975 37 H 2.164234 4.703043 4.012205 1.093120 2.718967 38 H 3.222797 2.410201 2.733631 3.786405 3.751438 39 H 3.765820 3.871017 2.130969 3.652401 4.951295 40 H 5.148230 5.092751 3.427750 5.610341 6.468223 41 H 5.633057 5.711794 3.427784 5.396663 7.033688 42 H 5.102970 2.873783 3.942867 6.408169 5.625374 43 H 4.948132 5.465981 7.199549 5.796260 3.498655 44 H 6.490794 4.461880 5.037058 7.289110 6.982488 45 H 6.362262 6.847331 8.599796 6.940639 4.864055 46 H 4.569757 5.288850 6.245852 4.588797 3.715520 47 H 8.305371 8.716416 10.424834 8.676529 6.876317 48 H 7.048094 7.574971 8.606574 6.958454 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647071 6.825855 0.000000 19 C 1.385328 2.783653 8.006254 0.000000 20 C 2.759313 1.391780 8.160550 2.425597 0.000000 21 C 3.780713 4.309399 6.825454 4.542753 4.997974 22 C 6.662402 7.301428 1.373774 8.015101 8.567304 23 C 2.368762 2.386307 8.654922 1.387139 1.386293 24 C 7.923573 7.808575 1.470283 9.274590 9.176906 25 C 4.911548 4.343190 7.248855 5.584712 5.077661 26 C 9.128317 9.159853 2.511316 10.495018 10.526224 27 C 8.135613 7.601520 2.482541 9.435203 8.970657 28 C 10.326769 10.156987 3.780647 11.685558 11.535915 29 C 9.456855 8.770520 3.762592 10.739580 10.129439 30 C 10.480098 9.988386 4.273819 11.802696 11.361772 31 C 11.826340 11.206985 5.702428 13.134437 12.570567 32 H 2.737660 3.857586 4.307774 3.969224 4.824948 33 H 4.139918 4.492675 3.629292 5.471882 5.749298 34 H 2.893154 4.122408 4.795646 4.169476 5.116983 35 H 4.552619 3.846634 4.097763 5.571074 4.995241 36 H 3.350603 3.008890 5.347737 4.132587 3.848756 37 H 4.529788 4.636193 4.297524 5.491722 5.579581 38 H 4.023311 2.901057 4.937646 5.078275 4.221731 39 H 3.352659 1.084100 6.619845 3.867694 2.148321 40 H 2.153002 3.867034 8.656455 1.083437 3.411818 41 H 3.843387 2.165810 8.929650 3.401576 1.084153 42 H 3.713564 4.803110 7.100257 4.404035 5.371288 43 H 7.581149 8.341255 2.220493 8.922871 9.593642 44 H 5.797973 4.893557 7.951638 6.367803 5.534693 45 H 9.244438 9.545292 2.745953 10.615009 10.887060 46 H 7.382687 6.651819 2.670351 8.635583 8.007150 47 H 11.252807 11.182408 4.655924 12.621093 12.560757 48 H 9.802650 8.859469 4.629924 11.029780 10.183999 21 22 23 24 25 21 C 0.000000 22 C 6.877402 0.000000 23 C 5.077697 8.854577 0.000000 24 C 7.818408 2.538797 9.810920 0.000000 25 C 2.090848 7.664117 5.633176 7.941816 0.000000 26 C 8.836237 3.026368 11.107240 1.403722 9.031652 27 C 8.012937 3.777845 9.779414 1.403186 7.785569 28 C 9.878559 4.410260 12.213926 2.425888 9.860519 29 C 9.146579 4.959905 11.014498 2.426737 8.728133 30 C 10.024438 5.219504 12.177640 2.803734 9.726686 31 C 11.251608 6.624502 13.448953 4.232361 10.804354 32 H 4.950410 4.211525 4.843378 5.688450 6.038294 33 H 3.198676 3.825809 6.132202 4.658516 3.871196 34 H 2.647013 4.614391 5.108437 6.060736 4.137700 35 H 6.409808 4.870111 5.729265 4.901197 6.526828 36 H 6.153745 5.781043 4.317545 6.398692 6.581932 37 H 7.009686 4.633128 5.933636 5.357242 7.592942 38 H 3.677274 5.672023 5.125397 5.631681 3.139261 39 H 4.688491 7.286274 3.373036 7.433576 4.278390 40 H 5.056707 8.514584 2.162696 9.988506 6.335437 41 H 5.779990 9.440096 2.145456 9.849842 5.541089 42 H 1.081146 6.945620 5.175003 8.208190 3.150454 43 H 7.615724 1.080602 9.825926 2.949027 8.472657 44 H 3.136572 8.481984 6.223813 8.503464 1.081481 45 H 8.966087 2.728998 11.346197 2.165737 9.388061 46 H 7.435746 4.043638 8.881146 2.147222 7.105968 47 H 10.715352 5.069228 13.200436 3.408799 10.756700 48 H 9.492123 5.901960 11.172473 3.409934 8.851571 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718273 3.718507 2.452913 2.452867 1.428628 32 H 6.810327 6.141201 8.078242 7.520689 8.394318 33 H 5.713459 5.001531 6.822934 6.236811 7.054066 34 H 7.069066 6.543726 8.293886 7.849617 8.644582 35 H 6.250648 4.675045 7.189175 5.864140 7.028531 36 H 7.703209 6.355252 8.761115 7.597310 8.719964 37 H 6.535898 5.526890 7.629461 6.781117 7.741300 38 H 6.938622 5.313906 7.798643 6.388985 7.563694 39 H 8.814429 7.047739 9.703769 8.124349 9.401530 40 H 11.150242 10.257135 12.389596 11.588966 12.596375 41 H 11.225217 9.512342 12.162002 10.593510 11.879518 42 H 9.158249 8.561576 10.280577 9.751014 10.556029 43 H 2.918302 4.324921 4.255250 5.325343 5.301186 44 H 9.591110 8.198576 10.307736 9.020091 10.049549 45 H 1.084885 3.405051 2.129969 3.874911 3.388710 46 H 3.393567 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372969 3.252753 0.000000 34 H 10.006962 2.606956 1.778978 0.000000 35 H 8.269755 3.059443 4.264333 4.748569 0.000000 36 H 9.998910 2.497142 4.716194 4.527714 1.776072 37 H 9.049540 2.474156 4.854293 4.877785 1.774177 38 H 8.732519 4.034367 2.600163 3.460764 3.491311 39 H 10.551438 4.317820 4.530160 4.581359 3.545454 40 H 13.954830 4.493958 6.149606 4.650794 6.440409 41 H 13.025460 5.804766 6.602339 6.116550 5.557067 42 H 11.829147 4.915054 3.581073 2.547074 6.845664 43 H 6.635596 5.143536 4.668222 5.397289 5.925750 44 H 11.030330 6.969232 4.766146 5.189907 7.121401 45 H 4.580938 6.844473 5.882229 7.062632 6.728479 46 H 4.596871 5.573623 4.553749 6.064196 3.795037 47 H 2.675999 8.956167 7.691926 9.117998 8.215962 48 H 2.676148 8.048899 6.751234 8.390912 6.068252 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989143 4.821373 0.000000 39 H 3.168926 4.710449 2.413389 0.000000 40 H 4.934407 6.134937 6.056878 4.951040 0.000000 41 H 4.520616 6.287829 4.769801 2.498790 4.300467 42 H 6.420561 7.187159 4.508546 5.358108 4.699665 43 H 6.815098 5.591648 6.668438 8.347609 9.354134 44 H 7.265822 8.338630 3.663345 4.662982 7.153754 45 H 8.025252 6.770194 7.443606 9.311931 11.181367 46 H 5.509655 4.888355 4.440089 6.042369 9.509546 47 H 9.753403 8.555312 8.815512 10.755954 13.287128 48 H 7.833305 7.177282 6.498341 8.107798 11.936809 41 42 43 44 45 41 H 0.000000 42 H 6.243019 0.000000 43 H 10.485623 7.610909 0.000000 44 H 5.809029 4.167619 9.292792 0.000000 45 H 11.658377 9.165668 2.251696 10.029580 0.000000 46 H 8.501165 8.045985 4.797910 7.495283 4.298277 47 H 13.209117 11.070095 4.702121 11.209864 2.451772 48 H 10.543344 10.184034 6.347932 9.027468 4.959753 46 47 48 46 H 0.000000 47 H 4.957740 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740242 0.0623682 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5499572497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 -0.000004 -0.000000 Rot= 1.000000 -0.000002 -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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3034 2462. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2546 997. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000003221 -0.000002243 2 9 0.000000350 -0.000002434 -0.000000733 3 9 -0.000000232 0.000001391 -0.000000098 4 8 -0.000000265 0.000001581 0.000000657 5 7 -0.000000067 -0.000000929 0.000003011 6 7 -0.000000018 -0.000000243 -0.000001463 7 7 -0.000000271 0.000000301 0.000004092 8 7 -0.000000256 -0.000001085 0.000005599 9 7 -0.000000397 0.000002563 -0.000000159 10 6 -0.000000070 0.000000105 0.000000131 11 6 0.000000195 -0.000000450 -0.000001667 12 6 0.000000108 -0.000001331 0.000001374 13 6 -0.000000126 0.000000365 0.000000052 14 6 -0.000000029 0.000001118 -0.000002934 15 6 0.000000178 -0.000001091 -0.000001737 16 6 0.000000232 -0.000000796 -0.000000435 17 6 -0.000000231 0.000002018 0.000000514 18 6 0.000000296 -0.000001214 -0.000001562 19 6 0.000000106 -0.000000557 -0.000000362 20 6 -0.000000297 0.000002399 0.000000336 21 6 0.000000256 -0.000002183 0.000004032 22 6 0.000000488 -0.000002885 -0.000001905 23 6 -0.000000164 0.000001067 -0.000000007 24 6 0.000000140 -0.000000412 -0.000001303 25 6 -0.000000086 0.000000190 0.000005172 26 6 0.000000257 -0.000001365 -0.000001420 27 6 -0.000000175 0.000001283 -0.000000793 28 6 0.000000124 -0.000000594 -0.000001149 29 6 -0.000000292 0.000002083 -0.000000561 30 6 -0.000000177 0.000001116 -0.000000685 31 6 -0.000000068 0.000001990 -0.000000508 32 1 0.000000308 -0.000001398 -0.000002182 33 1 0.000000118 -0.000001558 0.000001481 34 1 0.000000335 -0.000002589 0.000000926 35 1 -0.000000184 0.000002125 -0.000002527 36 1 -0.000000074 0.000001609 -0.000002974 37 1 0.000000086 0.000000732 -0.000004238 38 1 -0.000000277 0.000001552 0.000001862 39 1 -0.000000457 0.000003019 0.000000726 40 1 0.000000235 -0.000001559 -0.000000718 41 1 -0.000000539 0.000003637 0.000000637 42 1 0.000000254 -0.000003128 0.000003615 43 1 0.000000676 -0.000003898 -0.000002153 44 1 -0.000000468 0.000001271 0.000006306 45 1 0.000000385 -0.000002694 -0.000001811 46 1 -0.000000243 0.000002008 -0.000000705 47 1 0.000000252 -0.000001306 -0.000001308 48 1 -0.000000452 0.000003399 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006306 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000034 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 59 DE= 1.82D-12 DEPred=-3.81D-11 R=-4.77D-02 Trust test=-4.77D-02 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00013 0.00198 0.00286 0.00338 0.00503 Eigenvalues --- 0.00537 0.00982 0.01202 0.01406 0.01490 Eigenvalues --- 0.01799 0.01875 0.01911 0.02049 0.02065 Eigenvalues --- 0.02125 0.02133 0.02158 0.02170 0.02175 Eigenvalues --- 0.02184 0.02190 0.02203 0.02208 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02445 Eigenvalues --- 0.02482 0.02508 0.02927 0.03827 0.04762 Eigenvalues --- 0.04847 0.04910 0.05474 0.05592 0.05679 Eigenvalues --- 0.05837 0.05992 0.06056 0.06515 0.06789 Eigenvalues --- 0.07223 0.08040 0.08850 0.09344 0.12377 Eigenvalues --- 0.14393 0.14768 0.15121 0.15863 0.15998 Eigenvalues --- 0.16005 0.16005 0.16008 0.16016 0.16035 Eigenvalues --- 0.16062 0.16100 0.16408 0.16754 0.17433 Eigenvalues --- 0.18172 0.18479 0.19609 0.20904 0.21983 Eigenvalues --- 0.22480 0.22777 0.23116 0.23672 0.23994 Eigenvalues --- 0.24181 0.24456 0.24865 0.24965 0.25024 Eigenvalues --- 0.25526 0.25851 0.26047 0.26302 0.26810 Eigenvalues --- 0.27836 0.28366 0.29335 0.30236 0.31689 Eigenvalues --- 0.32223 0.32924 0.33467 0.34447 0.34498 Eigenvalues --- 0.34519 0.34554 0.34790 0.34936 0.35167 Eigenvalues --- 0.35399 0.35405 0.35450 0.35486 0.35519 Eigenvalues --- 0.35544 0.35617 0.35901 0.36081 0.36199 Eigenvalues --- 0.37527 0.41365 0.42023 0.42303 0.42566 Eigenvalues --- 0.42844 0.43474 0.44228 0.45814 0.46147 Eigenvalues --- 0.46570 0.47032 0.47193 0.47564 0.47652 Eigenvalues --- 0.47770 0.48723 0.49722 0.51793 0.52532 Eigenvalues --- 0.53200 0.55276 0.56067 0.57031 0.61087 Eigenvalues --- 0.63081 0.65257 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.14574341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73239 0.26761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 0.00000 -0.00000 0.00000 3.23542 R3 2.55534 -0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 -0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 0.00000 -0.00000 -0.00000 2.05948 R24 2.63796 -0.00000 0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 -0.00000 -0.00000 0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 0.00000 -0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 -0.00000 0.00000 0.00000 2.61789 R30 2.63008 0.00000 0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 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0.00000 -0.00000 0.00000 -3.14093 D115 3.14029 0.00000 -0.00000 0.00000 0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.14012 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D120 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D121 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D122 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.367186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717871 2.564717 2 9 0 -3.568996 -1.136235 1.734981 3 9 0 -7.011161 -1.111547 -1.434100 4 8 0 -0.872854 0.284374 -1.260936 5 7 0 -2.126666 2.041247 0.724842 6 7 0 1.549206 -1.019196 0.232249 7 7 0 -1.818834 2.740853 -0.389658 8 7 0 -3.479251 3.763353 0.741523 9 7 0 8.655392 0.942069 -1.668800 10 6 0 -1.560500 -0.211995 -0.139698 11 6 0 -0.887459 -1.564356 0.258231 12 6 0 -1.435345 0.802079 1.022190 13 6 0 -3.037913 -0.458881 -0.475620 14 6 0 -0.806240 -2.517897 -0.937026 15 6 0 0.477592 -1.385492 0.868394 16 6 0 -3.968927 -0.904549 0.464197 17 6 0 -3.519234 -0.247346 -1.769996 18 6 0 2.651309 -0.970686 1.057269 19 6 0 -5.304496 -1.131186 0.174326 20 6 0 -4.851242 -0.460911 -2.112334 21 6 0 -3.117577 2.662621 1.383032 22 6 0 2.403742 -1.319054 2.362874 23 6 0 -5.722948 -0.899785 -1.127789 24 6 0 3.947357 -0.565845 0.493270 25 6 0 -2.660257 3.761314 -0.336088 26 6 0 5.116544 -0.541509 1.269701 27 6 0 4.027005 -0.191469 -0.856704 28 6 0 6.327442 -0.154955 0.719755 29 6 0 5.232966 0.196781 -1.418447 30 6 0 6.393152 0.217664 -0.631507 31 6 0 7.639996 0.616887 -1.203327 32 1 0 -1.528568 -2.012032 1.023596 33 1 0 -0.376921 1.026119 1.177592 34 1 0 -1.856331 0.404376 1.945409 35 1 0 -0.152234 -2.106349 -1.707156 36 1 0 -1.797652 -2.681912 -1.366921 37 1 0 -0.405876 -3.483755 -0.618063 38 1 0 -1.069500 1.239935 -1.319498 39 1 0 -2.815155 0.087511 -2.523268 40 1 0 -5.989613 -1.475631 0.939708 41 1 0 -5.211311 -0.293244 -3.121108 42 1 0 -3.531324 2.288438 2.309141 43 1 0 3.086903 -1.363066 3.198970 44 1 0 -2.673943 4.525967 -1.100757 45 1 0 5.087966 -0.829044 2.315398 46 1 0 3.125136 -0.209200 -1.457966 47 1 0 7.224546 -0.140574 1.329384 48 1 0 5.282662 0.484801 -2.463206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437251 0.000000 3 F 8.752681 4.678908 0.000000 4 O 4.613191 4.273504 6.297411 0.000000 5 N 5.079086 3.632780 6.201566 2.932910 0.000000 6 N 2.562357 5.335532 8.721532 3.129740 4.808430 7 N 5.934023 4.754889 6.549206 2.772777 1.351413 8 N 7.159815 5.000098 6.400966 4.786068 2.189843 9 N 9.352927 12.858489 15.802320 9.559623 11.099122 10 C 3.863236 2.898741 5.674008 1.405850 2.478926 11 C 2.833376 3.091071 6.369359 2.392882 3.841059 12 C 3.675552 2.969445 6.386317 2.407713 1.449785 13 C 5.018429 2.372260 4.139004 2.420048 2.919267 14 C 3.915005 4.084291 6.381688 2.821716 5.029028 15 C 1.750069 4.145838 7.839511 3.024270 4.306427 16 C 5.229862 1.352226 3.591875 3.738354 3.484190 17 C 6.259964 3.616278 3.612924 2.746852 3.660754 18 C 2.538076 6.259305 9.979483 4.401020 5.657853 19 C 6.536611 2.334015 2.345234 4.868597 4.523936 20 C 7.405401 4.111210 2.355541 4.136170 4.661939 21 C 5.962469 3.841738 6.110693 4.205402 1.342097 22 C 1.712112 6.008434 10.153840 5.141893 5.873617 23 C 7.497731 3.590386 1.340955 4.994334 5.001515 24 C 3.979284 7.639552 11.140092 5.199475 6.613948 25 C 7.076218 5.394546 6.624256 4.017370 2.090197 26 C 4.703063 8.718302 12.438517 6.554319 7.709189 27 C 4.976764 8.081376 11.091484 4.939479 6.734536 28 C 6.078092 9.996654 13.545201 7.480669 8.734717 29 C 6.294397 9.444341 12.313838 6.108480 7.884157 30 C 6.767269 10.328490 13.493945 7.293523 8.817735 31 C 8.191911 11.719582 14.754563 8.519536 10.056557 32 H 2.767319 2.331616 6.075356 3.304925 4.108046 33 H 3.275030 3.895613 7.443365 2.596643 2.072939 34 H 3.418434 2.313220 6.347549 3.355932 2.059663 35 H 4.383566 4.946078 6.936070 2.536525 5.197648 36 H 4.783599 3.892117 5.445295 3.108912 5.176094 37 H 3.819269 4.588355 7.065626 3.850994 5.940553 38 H 5.210565 4.606898 6.391082 0.977341 2.437012 39 H 6.470279 4.494276 4.497831 2.324816 3.852444 40 H 6.937961 2.570416 2.609804 5.841376 5.228475 41 H 8.361065 5.195136 2.599052 4.755638 5.454925 42 H 5.869769 3.472674 6.138486 4.881515 2.131706 43 H 2.446338 6.818776 11.113032 6.187447 6.700146 44 H 8.009464 6.395551 7.120684 4.610932 3.131479 45 H 4.434115 8.681834 12.669941 7.039974 7.925866 46 H 4.908620 7.474337 10.176409 4.033157 6.116419 47 H 6.776475 10.846954 14.533925 8.512240 9.621382 48 H 7.118122 9.929974 12.439673 6.275030 8.214884 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.958270 2.254343 0.000000 9 N 7.613043 10.704263 12.689322 0.000000 10 C 3.234222 2.974647 4.501284 10.393963 0.000000 11 C 2.497041 4.452195 5.944362 10.052942 1.562117 12 C 3.584494 2.428831 3.609081 10.444329 1.547254 13 C 4.675114 3.425177 4.416274 11.837218 1.535104 14 C 3.026786 5.383252 7.029696 10.100958 2.553786 15 C 1.298927 4.887023 6.494869 8.873067 2.558743 16 C 5.524196 4.317514 4.701703 12.935730 2.577759 17 C 5.503983 3.704865 4.732339 12.233007 2.548678 18 C 1.377549 5.987595 7.752070 6.865792 4.443836 19 C 6.854862 5.240287 5.254498 14.232849 3.867949 20 C 6.839188 4.734385 5.279324 13.586547 3.844767 21 C 6.054663 2.198928 1.324370 12.283191 3.606468 22 C 2.315104 6.472204 7.941616 7.774973 4.817018 23 C 7.399202 5.388988 5.502124 14.505923 4.333054 24 C 2.454544 6.705428 8.599889 5.395734 5.555389 25 C 6.394987 1.323708 1.353515 11.737469 4.127375 26 C 3.745716 7.850276 9.628006 4.833139 6.832123 27 C 2.830271 6.556712 8.633588 4.833878 5.633359 28 C 4.880175 8.716554 10.560533 3.511127 7.934831 29 C 4.215861 7.566941 9.658605 3.511571 6.924845 30 C 5.073432 8.594282 10.579295 2.592001 7.980418 31 C 6.468027 9.728451 11.718377 1.163373 9.298789 32 H 3.329361 4.967036 6.102442 10.940236 2.143456 33 H 2.964279 2.734172 4.160176 9.470570 2.160796 34 H 4.069295 3.303493 3.919942 11.128699 2.194334 35 H 2.799659 5.292326 7.177637 9.320332 2.833498 36 H 4.064902 5.510160 6.986756 11.067543 2.768177 37 H 3.258747 6.387046 7.988410 10.138962 3.502342 38 H 3.790675 1.918035 4.052449 9.735721 1.934195 39 H 5.278762 3.547559 4.961018 11.534030 2.710216 40 H 7.585686 6.077939 5.812757 15.070693 4.730638 41 H 7.581333 5.308057 5.863099 13.997166 4.714215 42 H 6.408253 3.228129 2.153025 12.890026 4.016606 43 H 3.359195 7.333938 8.685252 7.747058 5.836953 44 H 7.096530 2.103214 2.150372 11.896254 4.961016 45 H 4.110777 8.231972 9.847050 5.633579 7.114094 46 H 2.448770 5.855504 8.014790 5.652752 4.867548 47 H 5.846808 9.645747 11.408659 3.494073 8.907319 48 H 4.844190 7.734379 9.888899 3.495066 7.260377 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905962 3.071287 0.000000 15 C 1.505874 2.910061 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395945 3.816923 4.490681 17 C 3.574138 3.638707 1.397078 3.634498 4.922509 18 C 3.676111 4.454736 5.914300 4.280855 2.220987 19 C 4.439019 4.407575 2.451902 4.836566 5.829146 20 C 4.748552 4.805074 2.442744 4.687706 6.175441 21 C 4.909779 2.534112 3.633828 6.128843 5.438503 22 C 3.914295 4.586419 6.197464 4.757158 2.438840 23 C 5.073919 5.089429 2.798059 5.179642 6.532026 24 C 4.942440 5.578930 7.052956 5.334130 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147072 26 C 6.173924 6.692813 8.339553 6.622320 4.732149 27 C 5.223012 5.861284 7.080240 5.364604 4.123104 28 C 7.365746 7.827404 9.446225 7.695313 5.979721 29 C 6.585777 7.126673 8.350225 6.638769 5.508794 30 C 7.548147 8.022570 9.456585 7.707651 6.309807 31 C 8.922526 9.346071 10.756606 9.013140 7.720207 32 H 1.094174 2.815655 2.634017 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149213 2.577143 34 H 2.767885 1.089831 2.828910 4.236839 3.132218 35 H 2.167270 4.189828 3.543723 1.090961 2.747685 36 H 2.172211 4.239966 2.697134 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718966 38 H 3.222796 2.410199 2.733634 3.786409 3.751431 39 H 3.765822 3.871015 2.130968 3.652404 4.951292 40 H 5.148229 5.092752 3.427750 5.610330 6.468226 41 H 5.633059 5.711792 3.427784 5.396661 7.033687 42 H 5.102967 2.873783 3.942856 6.408161 5.625382 43 H 4.948133 5.465982 7.199551 5.796262 3.498655 44 H 6.490795 4.461880 5.037061 7.289112 6.982485 45 H 6.362258 6.847374 8.599808 6.940616 4.864052 46 H 4.569759 5.288842 6.245840 4.588810 3.715522 47 H 8.305369 8.716460 10.424847 8.676509 6.876316 48 H 7.048096 7.574977 8.606567 6.958459 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825852 0.000000 19 C 1.385328 2.783653 8.006259 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780708 4.309388 6.825473 4.542747 4.997962 22 C 6.662410 7.301426 1.373774 8.015109 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923580 7.808572 1.470282 9.274595 9.176902 25 C 4.911553 4.343189 7.248862 5.584719 5.077661 26 C 9.128330 9.159855 2.511315 10.495029 10.526225 27 C 8.135612 7.601509 2.482541 9.435200 8.970646 28 C 10.326782 10.156989 3.780646 11.685568 11.535915 29 C 9.456856 8.770510 3.762592 10.739578 10.129428 30 C 10.480106 9.988383 4.273819 11.802700 11.361766 31 C 11.826348 11.206981 5.702428 13.134442 12.570560 32 H 2.737662 3.857593 4.307773 3.969229 4.824955 33 H 4.139918 4.492674 3.629309 5.471883 5.749297 34 H 2.893154 4.122406 4.795666 4.169476 5.116981 35 H 4.552608 3.846626 4.097759 5.571061 4.995230 36 H 3.350589 3.008891 5.347733 4.132572 3.848753 37 H 4.529782 4.636194 4.297515 5.491715 5.579580 38 H 4.023314 2.901060 4.937639 5.078279 4.221735 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656462 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713554 4.803094 7.100283 4.404021 5.371270 43 H 7.581158 8.341253 2.220493 8.922881 9.593643 44 H 5.797981 4.893559 7.951641 6.367812 5.534697 45 H 9.244455 9.545297 2.745951 10.615024 10.887065 46 H 7.382679 6.651802 2.670352 8.635573 8.007132 47 H 11.252824 11.182413 4.655924 12.621108 12.560760 48 H 9.802647 8.859455 4.629925 11.029773 10.183982 21 22 23 24 25 21 C 0.000000 22 C 6.877412 0.000000 23 C 5.077688 8.854581 0.000000 24 C 7.818437 2.538797 9.810920 0.000000 25 C 2.090848 7.664113 5.633180 7.941832 0.000000 26 C 8.836291 3.026367 11.107246 1.403722 9.031693 27 C 8.012946 3.777845 9.779406 1.403186 7.785564 28 C 9.878616 4.410259 12.213930 2.425888 9.860563 29 C 9.146597 4.959904 11.014490 2.426736 8.728137 30 C 10.024478 5.219503 12.177638 2.803734 9.726713 31 C 11.251652 6.624501 13.448951 4.232361 10.804385 32 H 4.950406 4.211526 4.843384 5.688450 6.038293 33 H 3.198678 3.825809 6.132202 4.658543 3.871194 34 H 2.647013 4.614403 5.108436 6.060761 4.137700 35 H 6.409804 4.870112 5.729251 4.901190 6.526827 36 H 6.153737 5.781044 4.317535 6.398685 6.581935 37 H 7.009682 4.633128 5.933631 5.357229 7.592942 38 H 3.677271 5.672010 5.125401 5.631680 3.139260 39 H 4.688478 7.286268 3.373036 7.433569 4.278385 40 H 5.056704 8.514596 2.162696 9.988513 6.335445 41 H 5.779977 9.440094 2.145456 9.849834 5.541087 42 H 1.081146 6.945638 5.174985 8.208226 3.150454 43 H 7.615731 1.080603 9.825932 2.949026 8.472648 44 H 3.136572 8.481976 6.223822 8.503475 1.081481 45 H 8.966156 2.728996 11.346206 2.165736 9.388116 46 H 7.435730 4.043637 8.881132 2.147222 7.105938 47 H 10.715423 5.069227 13.200443 3.408799 10.756759 48 H 9.492126 5.901959 11.172460 3.409933 8.851561 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384969 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810325 6.141202 8.078239 7.520690 8.394317 33 H 5.713501 5.001544 6.822978 6.236830 7.054100 34 H 7.069106 6.543738 8.293927 7.849634 8.644613 35 H 6.250633 4.675047 7.189161 5.864140 7.028522 36 H 7.703194 6.355254 8.761100 7.597310 8.719956 37 H 6.535869 5.526891 7.629433 6.781113 7.741283 38 H 6.938633 5.313893 7.798655 6.388978 7.563699 39 H 8.814427 7.047725 9.703766 8.124336 9.401522 40 H 11.150256 10.257134 12.389609 11.588967 12.596382 41 H 11.225214 9.512327 12.161997 10.593494 11.879508 42 H 9.158310 8.561591 10.280641 9.751037 10.556076 43 H 2.918301 4.324918 4.255247 5.325340 5.301183 44 H 9.591146 8.198566 10.307776 9.020089 10.049572 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373004 3.252748 0.000000 34 H 10.006994 2.606952 1.778978 0.000000 35 H 8.269746 3.059444 4.264341 4.748570 0.000000 36 H 9.998902 2.497141 4.716197 4.527709 1.776072 37 H 9.049522 2.474157 4.854295 4.877784 1.774177 38 H 8.732526 4.034367 2.600161 3.460763 3.491314 39 H 10.551430 4.317827 4.530158 4.581356 3.545449 40 H 13.954837 4.493961 6.149606 4.650794 6.440395 41 H 13.025449 5.804773 6.602338 6.116548 5.557056 42 H 11.829197 4.915048 3.581077 2.547075 6.845658 43 H 6.635593 5.143538 4.668217 5.397298 5.925752 44 H 11.030357 6.969232 4.766144 5.189907 7.121401 45 H 4.580939 6.844467 5.882280 7.062682 6.728457 46 H 4.596871 5.573627 4.553743 6.064194 3.795052 47 H 2.675999 8.956164 7.691977 9.118047 8.215943 48 H 2.676148 8.048902 6.751245 8.390922 6.068258 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989153 4.821375 0.000000 39 H 3.168935 4.710453 2.413391 0.000000 40 H 4.934389 6.134928 6.056882 4.951040 0.000000 41 H 4.520617 6.287830 4.769805 2.498790 4.300467 42 H 6.420547 7.187153 4.508542 5.358092 4.699654 43 H 6.815100 5.591652 6.668422 8.347603 9.354148 44 H 7.265828 8.338632 3.663345 4.662979 7.153765 45 H 8.025230 6.770154 7.443623 9.311932 11.181384 46 H 5.509667 4.888373 4.440060 6.042347 9.509539 47 H 9.753385 8.555276 8.815530 10.755954 13.287145 48 H 7.833310 7.177287 6.498327 8.107780 11.936805 41 42 43 44 45 41 H 0.000000 42 H 6.242999 0.000000 43 H 10.485621 7.610926 0.000000 44 H 5.809032 4.167619 9.292778 0.000000 45 H 11.658378 9.165745 2.251695 10.029631 0.000000 46 H 8.501144 8.045977 4.797908 7.495247 4.298277 47 H 13.209115 11.070174 4.702120 11.209919 2.451773 48 H 10.543323 10.184044 6.347929 9.027450 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740243 0.0623680 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5496041153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2320 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3307 2881. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000524 -0.000003229 -0.000002313 2 9 0.000000350 -0.000002422 -0.000000766 3 9 -0.000000231 0.000001386 -0.000000083 4 8 -0.000000216 0.000001566 0.000000624 5 7 0.000000061 -0.000000949 0.000002953 6 7 0.000000067 -0.000000245 -0.000001436 7 7 -0.000000337 0.000000306 0.000004056 8 7 -0.000000152 -0.000001034 0.000005509 9 7 -0.000000372 0.000002579 -0.000000173 10 6 -0.000000078 0.000000023 0.000000152 11 6 0.000000128 -0.000000332 -0.000001712 12 6 0.000000099 -0.000001339 0.000001416 13 6 -0.000000094 0.000000433 -0.000000054 14 6 -0.000000015 0.000001095 -0.000002943 15 6 0.000000240 -0.000001169 -0.000001618 16 6 0.000000172 -0.000000851 -0.000000258 17 6 -0.000000222 0.000002007 0.000000508 18 6 0.000000255 -0.000001211 -0.000001561 19 6 0.000000137 -0.000000554 -0.000000333 20 6 -0.000000364 0.000002380 0.000000354 21 6 0.000000199 -0.000002181 0.000004077 22 6 0.000000459 -0.000002900 -0.000001950 23 6 -0.000000115 0.000001113 -0.000000103 24 6 0.000000129 -0.000000432 -0.000001265 25 6 -0.000000165 0.000000214 0.000005228 26 6 0.000000288 -0.000001318 -0.000001475 27 6 -0.000000117 0.000001313 -0.000000912 28 6 0.000000087 -0.000000592 -0.000001150 29 6 -0.000000231 0.000002055 -0.000000508 30 6 -0.000000150 0.000001137 -0.000000732 31 6 -0.000000220 0.000001939 -0.000000423 32 1 0.000000292 -0.000001408 -0.000002184 33 1 0.000000121 -0.000001545 0.000001485 34 1 0.000000316 -0.000002602 0.000000956 35 1 -0.000000179 0.000002136 -0.000002524 36 1 -0.000000084 0.000001607 -0.000002971 37 1 0.000000086 0.000000740 -0.000004232 38 1 -0.000000311 0.000001564 0.000001854 39 1 -0.000000459 0.000003010 0.000000709 40 1 0.000000226 -0.000001560 -0.000000719 41 1 -0.000000529 0.000003641 0.000000647 42 1 0.000000242 -0.000003133 0.000003655 43 1 0.000000607 -0.000003922 -0.000002121 44 1 -0.000000465 0.000001238 0.000006323 45 1 0.000000504 -0.000002653 -0.000001814 46 1 -0.000000256 0.000001993 -0.000000671 47 1 0.000000233 -0.000001298 -0.000001309 48 1 -0.000000459 0.000003401 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000001712 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 0.000000030 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 60 DE= -5.32D-11 DEPred=-6.37D-12 R= 8.36D+00 Trust test= 8.36D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00229 0.00265 0.00331 0.00488 Eigenvalues --- 0.00549 0.00991 0.01239 0.01409 0.01493 Eigenvalues --- 0.01801 0.01885 0.01913 0.02049 0.02064 Eigenvalues --- 0.02125 0.02133 0.02159 0.02171 0.02176 Eigenvalues --- 0.02185 0.02190 0.02202 0.02208 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02448 Eigenvalues --- 0.02487 0.02507 0.02934 0.03836 0.04749 Eigenvalues --- 0.04851 0.04922 0.05479 0.05590 0.05679 Eigenvalues --- 0.05847 0.05998 0.06073 0.06525 0.06796 Eigenvalues --- 0.07252 0.08053 0.08816 0.09348 0.12397 Eigenvalues --- 0.13936 0.14816 0.15183 0.15909 0.15999 Eigenvalues --- 0.16005 0.16006 0.16008 0.16014 0.16036 Eigenvalues --- 0.16061 0.16101 0.16435 0.16729 0.17464 Eigenvalues --- 0.18186 0.18530 0.19930 0.20675 0.21920 Eigenvalues --- 0.22466 0.22778 0.23140 0.23680 0.23993 Eigenvalues --- 0.24181 0.24463 0.24864 0.24964 0.25036 Eigenvalues --- 0.25548 0.25850 0.26078 0.26294 0.26830 Eigenvalues --- 0.27883 0.28416 0.29304 0.29960 0.31625 Eigenvalues --- 0.32249 0.33039 0.33465 0.34444 0.34497 Eigenvalues --- 0.34537 0.34553 0.34791 0.34927 0.35171 Eigenvalues --- 0.35401 0.35407 0.35463 0.35483 0.35520 Eigenvalues --- 0.35534 0.35610 0.35902 0.36082 0.36203 Eigenvalues --- 0.37593 0.41312 0.41980 0.42159 0.42443 Eigenvalues --- 0.42855 0.43511 0.44236 0.45775 0.46025 Eigenvalues --- 0.46556 0.46987 0.47249 0.47563 0.47678 Eigenvalues --- 0.47782 0.48754 0.49635 0.52028 0.52521 Eigenvalues --- 0.53253 0.55242 0.55963 0.57004 0.61105 Eigenvalues --- 0.62893 0.65290 1.25755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.30909925D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49374 0.50626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.55534 -0.00000 -0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R5 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84691 -0.00000 0.00000 -0.00000 0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 0.00000 -0.00000 0.00000 2.73970 R9 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 0.00000 2.45462 R11 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 0.00000 -0.00000 0.00000 2.84569 R21 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 0.00000 -0.00000 0.00000 2.05948 R24 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R25 2.64009 -0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R28 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 0.00000 -0.00000 2.61789 R30 2.63008 0.00000 0.00000 0.00000 0.00000 2.63008 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 -0.00000 0.00000 -0.00000 2.04204 R40 2.65265 0.00000 0.00000 0.00000 0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R43 2.61721 -0.00000 -0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61892 -0.00000 -0.00000 0.00000 -0.00000 2.61891 R46 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.65173 -0.00000 -0.00000 0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64949 -0.00000 -0.00000 0.00000 -0.00000 2.64949 R50 2.05011 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-3.13945 0.00000 0.00000 -0.00000 0.00000 -3.13945 D81 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D82 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D85 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D86 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D87 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D88 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D89 -3.10195 -0.00000 -0.00002 0.00000 -0.00002 -3.10197 D90 0.04014 -0.00000 -0.00002 0.00000 -0.00002 0.04012 D91 0.04008 -0.00000 -0.00002 0.00000 -0.00002 0.04006 D92 -3.10101 -0.00000 -0.00002 -0.00000 -0.00002 -3.10103 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00168 0.00000 0.00000 -0.00000 0.00000 0.00168 D95 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D96 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00230 D99 -0.00212 0.00000 -0.00000 0.00000 0.00000 -0.00212 D100 3.13792 -0.00000 -0.00000 -0.00000 -0.00000 3.13792 D101 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D102 0.00463 0.00000 -0.00000 -0.00000 -0.00000 0.00462 D103 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D104 -3.13746 -0.00000 -0.00000 -0.00000 -0.00000 -3.13746 D105 3.14021 -0.00000 0.00000 0.00000 0.00000 3.14021 D106 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D107 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D108 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D109 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D110 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D111 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13801 D112 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 D113 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D114 -3.14093 0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D115 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 D116 -0.00067 0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D120 -0.00115 -0.00000 0.00000 -0.00000 0.00000 -0.00115 D121 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.383872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717887 2.564711 2 9 0 -3.568994 -1.136234 1.734982 3 9 0 -7.011164 -1.111539 -1.434093 4 8 0 -0.872855 0.284371 -1.260940 5 7 0 -2.126660 2.041246 0.724841 6 7 0 1.549205 -1.019198 0.232247 7 7 0 -1.818832 2.740850 -0.389660 8 7 0 -3.479240 3.763356 0.741528 9 7 0 8.655389 0.942082 -1.668794 10 6 0 -1.560500 -0.211998 -0.139701 11 6 0 -0.887461 -1.564359 0.258226 12 6 0 -1.435341 0.802077 1.022187 13 6 0 -3.037914 -0.458881 -0.475620 14 6 0 -0.806243 -2.517899 -0.937032 15 6 0 0.477591 -1.385499 0.868390 16 6 0 -3.968927 -0.904547 0.464199 17 6 0 -3.519236 -0.247345 -1.769996 18 6 0 2.651308 -0.970691 1.057268 19 6 0 -5.304496 -1.131181 0.174330 20 6 0 -4.851246 -0.460907 -2.112331 21 6 0 -3.117566 2.662622 1.383036 22 6 0 2.403741 -1.319067 2.362871 23 6 0 -5.722951 -0.899780 -1.127785 24 6 0 3.947355 -0.565845 0.493271 25 6 0 -2.660251 3.761313 -0.336087 26 6 0 5.116538 -0.541489 1.269707 27 6 0 4.027007 -0.191486 -0.856707 28 6 0 6.327436 -0.154932 0.719763 29 6 0 5.232968 0.196767 -1.418449 30 6 0 6.393149 0.217670 -0.631503 31 6 0 7.639993 0.616897 -1.203323 32 1 0 -1.528570 -2.012036 1.023590 33 1 0 -0.376915 1.026114 1.177587 34 1 0 -1.856325 0.404374 1.945408 35 1 0 -0.152235 -2.106351 -1.707161 36 1 0 -1.797654 -2.681911 -1.366928 37 1 0 -0.405880 -3.483758 -0.618070 38 1 0 -1.069501 1.239932 -1.319502 39 1 0 -2.815158 0.087510 -2.523269 40 1 0 -5.989613 -1.475625 0.939713 41 1 0 -5.211316 -0.293240 -3.121104 42 1 0 -3.531308 2.288441 2.309148 43 1 0 3.086902 -1.363086 3.198966 44 1 0 -2.673940 4.525966 -1.100757 45 1 0 5.087957 -0.829009 2.315409 46 1 0 3.125141 -0.209231 -1.457974 47 1 0 7.224536 -0.140536 1.329396 48 1 0 5.282666 0.484776 -2.463211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437249 0.000000 3 F 8.752678 4.678908 0.000000 4 O 4.613195 4.273504 6.297411 0.000000 5 N 5.079091 3.632779 6.201566 2.932911 0.000000 6 N 2.562356 5.335529 8.721533 3.129741 4.808425 7 N 5.934030 4.754887 6.549202 2.772776 1.351413 8 N 7.159819 5.000098 6.400970 4.786069 2.189843 9 N 9.352927 12.858484 15.802320 9.559621 11.099109 10 C 3.863238 2.898741 5.674008 1.405850 2.478926 11 C 2.833375 3.091071 6.369359 2.392882 3.841059 12 C 3.675556 2.969444 6.386317 2.407713 1.449785 13 C 5.018429 2.372260 4.139004 2.420048 2.919267 14 C 3.915002 4.084293 6.381690 2.821715 5.029028 15 C 1.750069 4.145836 7.839511 3.024272 4.306426 16 C 5.229861 1.352226 3.591875 3.738354 3.484189 17 C 6.259964 3.616278 3.612924 2.746852 3.660755 18 C 2.538076 6.259301 9.979483 4.401021 5.657848 19 C 6.536609 2.334015 2.345234 4.868597 4.523936 20 C 7.405400 4.111210 2.355541 4.136170 4.661940 21 C 5.962472 3.841739 6.110697 4.205404 1.342097 22 C 1.712112 6.008430 10.153838 5.141896 5.873617 23 C 7.497729 3.590386 1.340955 4.994334 5.001516 24 C 3.979284 7.639548 11.140092 5.199475 6.613941 25 C 7.076224 5.394544 6.624254 4.017371 2.090197 26 C 4.703064 8.718295 12.438514 6.554315 7.709171 27 C 4.976764 8.081375 11.091487 4.939482 6.734538 28 C 6.078093 9.996646 13.545199 7.480665 8.734699 29 C 6.294397 9.444339 12.313841 6.108482 7.884156 30 C 6.767269 10.328485 13.493945 7.293521 8.817724 31 C 8.191912 11.719577 14.754563 8.519534 10.056545 32 H 2.767318 2.331616 6.075354 3.304925 4.108047 33 H 3.275036 3.895613 7.443365 2.596642 2.072939 34 H 3.418436 2.313220 6.347549 3.355932 2.059663 35 H 4.383564 4.946081 6.936074 2.536525 5.197648 36 H 4.783597 3.892121 5.445297 3.108910 5.176095 37 H 3.819265 4.588356 7.065627 3.850993 5.940553 38 H 5.210571 4.606897 6.391080 0.977341 2.437012 39 H 6.470280 4.494276 4.497831 2.324816 3.852445 40 H 6.937958 2.570416 2.609804 5.841376 5.228475 41 H 8.361065 5.195136 2.599053 4.755638 5.454926 42 H 5.869770 3.472677 6.138494 4.881517 2.131706 43 H 2.446338 6.818772 11.113030 6.187451 6.700149 44 H 8.009470 6.395549 7.120681 4.610932 3.131479 45 H 4.434117 8.681824 12.669937 7.039969 7.925842 46 H 4.908619 7.474338 10.176414 4.033167 6.116432 47 H 6.776475 10.846944 14.533922 8.512234 9.621358 48 H 7.118122 9.929974 12.439677 6.275034 8.214889 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.958265 2.254343 0.000000 9 N 7.613043 10.704253 12.689305 0.000000 10 C 3.234220 2.974646 4.501285 10.393960 0.000000 11 C 2.497041 4.452194 5.944363 10.052941 1.562117 12 C 3.584489 2.428831 3.609081 10.444319 1.547254 13 C 4.675114 3.425175 4.416277 11.837216 1.535104 14 C 3.026789 5.383251 7.029697 10.100961 2.553786 15 C 1.298927 4.887024 6.494868 8.873067 2.558743 16 C 5.524194 4.317511 4.701704 12.935727 2.577759 17 C 5.503983 3.704863 4.732343 12.233007 2.548678 18 C 1.377549 5.987594 7.752065 6.865792 4.443835 19 C 6.854861 5.240283 5.254500 14.232846 3.867949 20 C 6.839189 4.734382 5.279328 13.586548 3.844767 21 C 6.054657 2.198928 1.324370 12.283175 3.606470 22 C 2.315104 6.472208 7.941615 7.774973 4.817019 23 C 7.399202 5.388985 5.502127 14.505922 4.333053 24 C 2.454544 6.705424 8.599880 5.395734 5.555387 25 C 6.394984 1.323708 1.353515 11.737456 4.127375 26 C 3.745717 7.850261 9.627983 4.833139 6.832117 27 C 2.830271 6.556718 8.633590 4.833878 5.633360 28 C 4.880176 8.716538 10.560509 3.511127 7.934825 29 C 4.215860 7.566944 9.658603 3.511571 6.924845 30 C 5.073431 8.594275 10.579281 2.592001 7.980414 31 C 6.468027 9.728442 11.718361 1.163373 9.298786 32 H 3.329362 4.967036 6.102444 10.940236 2.143456 33 H 2.964272 2.734173 4.160175 9.470557 2.160796 34 H 4.069289 3.303493 3.919941 11.128688 2.194334 35 H 2.799661 5.292325 7.177639 9.320335 2.833499 36 H 4.064904 5.510158 6.986758 11.067545 2.768177 37 H 3.258751 6.387045 7.988411 10.138968 3.502342 38 H 3.790675 1.918034 4.052451 9.735718 1.934195 39 H 5.278763 3.547557 4.961023 11.534031 2.710216 40 H 7.585685 6.077936 5.812759 15.070690 4.730638 41 H 7.581334 5.308054 5.863104 13.997169 4.714215 42 H 6.408246 3.228129 2.153025 12.890007 4.016608 43 H 3.359195 7.333944 8.685253 7.747060 5.836954 44 H 7.096528 2.103214 2.150372 11.896242 4.961016 45 H 4.110778 8.231951 9.847019 5.633578 7.114087 46 H 2.448769 5.855521 8.014805 5.652752 4.867553 47 H 5.846808 9.645726 11.408628 3.494073 8.907312 48 H 4.844189 7.734388 9.888905 3.495066 7.260379 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905962 3.071288 0.000000 15 C 1.505874 2.910060 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816926 4.490680 17 C 3.574137 3.638707 1.397078 3.634499 4.922510 18 C 3.676111 4.454731 5.914299 4.280857 2.220988 19 C 4.439018 4.407575 2.451902 4.836569 5.829145 20 C 4.748551 4.805074 2.442744 4.687707 6.175441 21 C 4.909780 2.534112 3.633831 6.128844 5.438502 22 C 3.914295 4.586418 6.197464 4.757157 2.438840 23 C 5.073919 5.089430 2.798059 5.179644 6.532025 24 C 4.942440 5.578922 7.052954 5.334132 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147073 26 C 6.173925 6.692798 8.339549 6.622327 4.732149 27 C 5.223012 5.861284 7.080242 5.364602 4.123104 28 C 7.365747 7.827389 9.446221 7.695320 5.979721 29 C 6.585776 7.126671 8.350226 6.638768 5.508794 30 C 7.548147 8.022561 9.456583 7.707654 6.309807 31 C 8.922526 9.346061 10.756604 9.013143 7.720206 32 H 1.094174 2.815657 2.634016 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149212 2.577142 34 H 2.767885 1.089831 2.828911 4.236839 3.132215 35 H 2.167270 4.189827 3.543726 1.090961 2.747685 36 H 2.172211 4.239966 2.697135 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718967 38 H 3.222797 2.410200 2.733633 3.786408 3.751434 39 H 3.765821 3.871016 2.130968 3.652403 4.951293 40 H 5.148229 5.092752 3.427750 5.610333 6.468225 41 H 5.633058 5.711792 3.427783 5.396661 7.033687 42 H 5.102968 2.873783 3.942861 6.408165 5.625379 43 H 4.948132 5.465983 7.199551 5.796261 3.498655 44 H 6.490794 4.461880 5.037060 7.289111 6.982486 45 H 6.362260 6.847355 8.599803 6.940627 4.864054 46 H 4.569758 5.288850 6.245845 4.588802 3.715521 47 H 8.305370 8.716442 10.424841 8.676518 6.876317 48 H 7.048095 7.574978 8.606570 6.958454 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647075 6.825852 0.000000 19 C 1.385328 2.783653 8.006257 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780711 4.309392 6.825467 4.542751 4.997967 22 C 6.662407 7.301427 1.373774 8.015106 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923577 7.808572 1.470283 9.274593 9.176903 25 C 4.911552 4.343189 7.248860 5.584717 5.077661 26 C 9.128325 9.159853 2.511315 10.495025 10.526224 27 C 8.135613 7.601513 2.482541 9.435201 8.970649 28 C 10.326776 10.156987 3.780646 11.685564 11.535913 29 C 9.456855 8.770513 3.762592 10.739578 10.129431 30 C 10.480103 9.988383 4.273819 11.802698 11.361767 31 C 11.826345 11.206981 5.702428 13.134440 12.570561 32 H 2.737661 3.857591 4.307774 3.969227 4.824953 33 H 4.139918 4.492674 3.629303 5.471883 5.749297 34 H 2.893154 4.122406 4.795659 4.169476 5.116982 35 H 4.552611 3.846628 4.097760 5.571065 4.995233 36 H 3.350593 3.008891 5.347734 4.132576 3.848754 37 H 4.529783 4.636193 4.297518 5.491717 5.579580 38 H 4.023313 2.901058 4.937642 5.078277 4.221732 39 H 3.352659 1.084100 6.619840 3.867694 2.148321 40 H 2.153002 3.867034 8.656459 1.083437 3.411818 41 H 3.843387 2.165810 8.929646 3.401576 1.084153 42 H 3.713559 4.803100 7.100274 4.404028 5.371278 43 H 7.581156 8.341254 2.220493 8.922878 9.593643 44 H 5.797978 4.893558 7.951640 6.367809 5.534695 45 H 9.244448 9.545294 2.745952 10.615018 10.887062 46 H 7.382683 6.651808 2.670352 8.635577 8.007139 47 H 11.252817 11.182410 4.655924 12.621102 12.560758 48 H 9.802648 8.859460 4.629925 11.029776 10.183988 21 22 23 24 25 21 C 0.000000 22 C 6.877409 0.000000 23 C 5.077693 8.854580 0.000000 24 C 7.818426 2.538797 9.810919 0.000000 25 C 2.090848 7.664115 5.633178 7.941826 0.000000 26 C 8.836268 3.026368 11.107243 1.403722 9.031674 27 C 8.012946 3.777845 9.779409 1.403186 7.785569 28 C 9.878593 4.410260 12.213928 2.425888 9.860544 29 C 9.146593 4.959905 11.014493 2.426737 8.728139 30 C 10.024463 5.219503 12.177638 2.803734 9.726703 31 C 11.251636 6.624502 13.448951 4.232361 10.804374 32 H 4.950408 4.211526 4.843382 5.688450 6.038293 33 H 3.198677 3.825810 6.132202 4.658534 3.871195 34 H 2.647013 4.614400 5.108436 6.060753 4.137700 35 H 6.409806 4.870111 5.729255 4.901193 6.526827 36 H 6.153740 5.781043 4.317538 6.398688 6.581934 37 H 7.009684 4.633127 5.933632 5.357234 7.592942 38 H 3.677272 5.672015 5.125399 5.631680 3.139260 39 H 4.688483 7.286270 3.373036 7.433570 4.278386 40 H 5.056706 8.514592 2.162696 9.988511 6.335443 41 H 5.779982 9.440095 2.145456 9.849836 5.541088 42 H 1.081146 6.945633 5.174993 8.208214 3.150454 43 H 7.615730 1.080602 9.825931 2.949027 8.472652 44 H 3.136572 8.481980 6.223819 8.503471 1.081481 45 H 8.966126 2.728997 11.346202 2.165737 9.388090 46 H 7.435742 4.043638 8.881137 2.147222 7.105956 47 H 10.715393 5.069228 13.200439 3.408799 10.756732 48 H 9.492130 5.901960 11.172464 3.409934 8.851570 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810326 6.141202 8.078240 7.520689 8.394317 33 H 5.713484 5.001543 6.822961 6.236826 7.054088 34 H 7.069091 6.543737 8.293911 7.849631 8.644603 35 H 6.250640 4.675044 7.189167 5.864138 7.028525 36 H 7.703201 6.355251 8.761106 7.597308 8.719959 37 H 6.535882 5.526888 7.629445 6.781112 7.741289 38 H 6.938627 5.313900 7.798649 6.388982 7.563697 39 H 8.814426 7.047729 9.703765 8.124340 9.401524 40 H 11.150251 10.257135 12.389604 11.588966 12.596379 41 H 11.225214 9.512332 12.161997 10.593498 11.879510 42 H 9.158285 8.561589 10.280615 9.751032 10.556059 43 H 2.918302 4.324920 4.255249 5.325342 5.301185 44 H 9.591129 8.198573 10.307757 9.020093 10.049563 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372993 3.252749 0.000000 34 H 10.006984 2.606953 1.778978 0.000000 35 H 8.269749 3.059444 4.264339 4.748570 0.000000 36 H 9.998904 2.497142 4.716196 4.527711 1.776072 37 H 9.049529 2.474156 4.854294 4.877784 1.774177 38 H 8.732523 4.034367 2.600163 3.460764 3.491313 39 H 10.551431 4.317825 4.530159 4.581357 3.545451 40 H 13.954835 4.493960 6.149606 4.650794 6.440399 41 H 13.025451 5.804771 6.602338 6.116549 5.557060 42 H 11.829179 4.915050 3.581075 2.547074 6.845661 43 H 6.635595 5.143537 4.668220 5.397297 5.925751 44 H 11.030347 6.969232 4.766145 5.189907 7.121401 45 H 4.580939 6.844471 5.882257 7.062661 6.728467 46 H 4.596871 5.573624 4.553751 6.064199 3.795043 47 H 2.675999 8.956166 7.691956 9.118028 8.215951 48 H 2.676148 8.048900 6.751246 8.390922 6.068253 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989149 4.821374 0.000000 39 H 3.168933 4.710452 2.413390 0.000000 40 H 4.934394 6.134930 6.056881 4.951040 0.000000 41 H 4.520616 6.287829 4.769803 2.498790 4.300467 42 H 6.420553 7.187155 4.508544 5.358099 4.699660 43 H 6.815099 5.591650 6.668429 8.347605 9.354144 44 H 7.265826 8.338631 3.663345 4.662979 7.153761 45 H 8.025241 6.770173 7.443614 9.311930 11.181378 46 H 5.509659 4.888361 4.440075 6.042356 9.509542 47 H 9.753393 8.555292 8.815521 10.755952 13.287139 48 H 7.833306 7.177281 6.498335 8.107786 11.936806 41 42 43 44 45 41 H 0.000000 42 H 6.243007 0.000000 43 H 10.485622 7.610922 0.000000 44 H 5.809030 4.167619 9.292785 0.000000 45 H 11.658377 9.165712 2.251696 10.029606 0.000000 46 H 8.501151 8.045986 4.797909 7.495267 4.298277 47 H 13.209114 11.070142 4.702121 11.209893 2.451772 48 H 10.543329 10.184045 6.347931 9.027463 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740241 0.0623681 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5497054284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3651 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2422 910. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000504 -0.000003207 -0.000002292 2 9 0.000000339 -0.000002417 -0.000000776 3 9 -0.000000228 0.000001386 -0.000000083 4 8 -0.000000254 0.000001554 0.000000643 5 7 0.000000087 -0.000000961 0.000002870 6 7 -0.000000024 -0.000000267 -0.000001460 7 7 -0.000000327 0.000000364 0.000004073 8 7 -0.000000202 -0.000001026 0.000005480 9 7 -0.000000341 0.000002579 -0.000000187 10 6 -0.000000030 0.000000070 0.000000098 11 6 0.000000208 -0.000000394 -0.000001662 12 6 0.000000106 -0.000001350 0.000001403 13 6 -0.000000084 0.000000419 -0.000000029 14 6 -0.000000022 0.000001104 -0.000002950 15 6 0.000000237 -0.000001124 -0.000001664 16 6 0.000000231 -0.000000850 -0.000000205 17 6 -0.000000290 0.000002019 0.000000438 18 6 0.000000278 -0.000001210 -0.000001574 19 6 0.000000075 -0.000000565 -0.000000353 20 6 -0.000000313 0.000002387 0.000000368 21 6 0.000000152 -0.000002123 0.000004099 22 6 0.000000461 -0.000002902 -0.000001915 23 6 -0.000000122 0.000001108 -0.000000127 24 6 0.000000128 -0.000000428 -0.000001259 25 6 -0.000000111 0.000000133 0.000005265 26 6 0.000000348 -0.000001336 -0.000001438 27 6 -0.000000120 0.000001329 -0.000000920 28 6 0.000000122 -0.000000559 -0.000001294 29 6 -0.000000118 0.000002087 -0.000000469 30 6 -0.000000101 0.000001143 -0.000000726 31 6 -0.000000399 0.000001888 -0.000000349 32 1 0.000000283 -0.000001404 -0.000002184 33 1 0.000000133 -0.000001548 0.000001487 34 1 0.000000311 -0.000002610 0.000000959 35 1 -0.000000181 0.000002132 -0.000002526 36 1 -0.000000085 0.000001606 -0.000002974 37 1 0.000000085 0.000000743 -0.000004234 38 1 -0.000000290 0.000001560 0.000001881 39 1 -0.000000460 0.000003014 0.000000727 40 1 0.000000228 -0.000001566 -0.000000709 41 1 -0.000000529 0.000003637 0.000000662 42 1 0.000000229 -0.000003151 0.000003663 43 1 0.000000654 -0.000003902 -0.000002122 44 1 -0.000000467 0.000001236 0.000006337 45 1 0.000000437 -0.000002696 -0.000001812 46 1 -0.000000273 0.000002017 -0.000000683 47 1 0.000000215 -0.000001328 -0.000001316 48 1 -0.000000480 0.000003408 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006337 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000037 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 61 DE= 5.00D-11 DEPred=-3.38D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00009 0.00199 0.00282 0.00351 0.00496 Eigenvalues --- 0.00530 0.00984 0.01216 0.01406 0.01489 Eigenvalues --- 0.01800 0.01876 0.01910 0.02049 0.02065 Eigenvalues --- 0.02125 0.02133 0.02157 0.02170 0.02175 Eigenvalues --- 0.02185 0.02189 0.02203 0.02209 0.02230 Eigenvalues --- 0.02237 0.02260 0.02267 0.02285 0.02436 Eigenvalues --- 0.02480 0.02508 0.02937 0.03829 0.04736 Eigenvalues --- 0.04835 0.04883 0.05467 0.05589 0.05680 Eigenvalues --- 0.05843 0.06002 0.06070 0.06535 0.06793 Eigenvalues --- 0.07175 0.08009 0.08894 0.09355 0.12286 Eigenvalues --- 0.14166 0.14905 0.15180 0.15882 0.16000 Eigenvalues --- 0.16005 0.16006 0.16011 0.16020 0.16046 Eigenvalues --- 0.16058 0.16102 0.16410 0.16783 0.17468 Eigenvalues --- 0.18111 0.18467 0.19518 0.21124 0.22043 Eigenvalues --- 0.22500 0.22709 0.23113 0.23614 0.24160 Eigenvalues --- 0.24207 0.24460 0.24870 0.24964 0.25025 Eigenvalues --- 0.25558 0.25852 0.26063 0.26342 0.26824 Eigenvalues --- 0.27862 0.28407 0.29308 0.30132 0.31948 Eigenvalues --- 0.32204 0.32906 0.33975 0.34449 0.34498 Eigenvalues --- 0.34536 0.34568 0.34792 0.35045 0.35185 Eigenvalues --- 0.35390 0.35402 0.35451 0.35488 0.35519 Eigenvalues --- 0.35574 0.35635 0.35945 0.36062 0.36453 Eigenvalues --- 0.37464 0.41314 0.41889 0.42255 0.42717 Eigenvalues --- 0.43339 0.43471 0.44347 0.45777 0.46529 Eigenvalues --- 0.46691 0.47092 0.47297 0.47589 0.47754 Eigenvalues --- 0.47862 0.48721 0.49766 0.51670 0.52811 Eigenvalues --- 0.53232 0.55487 0.56526 0.57196 0.61230 Eigenvalues --- 0.63328 0.66193 1.25386 Eigenvalue 1 is 9.27D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50719 -0.50608 -0.47062 -0.46951 -0.06598 D104 D86 D63 D67 D65 1 -0.06488 -0.06127 -0.05412 -0.05333 -0.05113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.92493732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24688 0.75312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 -0.00000 0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 0.00000 0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 0.00000 0.00000 -0.00000 0.00000 2.53620 R10 2.45462 -0.00000 -0.00000 0.00000 0.00000 2.45462 R11 2.60319 0.00000 -0.00000 0.00000 -0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 0.00000 0.00000 0.00000 0.00000 2.19846 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90093 -0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 -0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 0.00000 -0.00000 0.00000 0.00000 2.63795 R25 2.64009 -0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R28 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 0.00000 0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 0.00000 0.00000 2.63008 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 -0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 -0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 -0.00000 0.00000 0.00000 2.65265 R41 2.65164 0.00000 -0.00000 0.00000 0.00000 2.65164 R42 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R43 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 -0.00000 0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65173 -0.00000 0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 -0.00000 0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69972 -0.00000 0.00000 -0.00000 -0.00000 2.69972 A1 1.56310 0.00000 -0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 2.09787 -0.00000 -0.00000 0.00000 0.00000 2.09787 A4 1.91022 0.00000 -0.00000 0.00000 0.00000 1.91022 A5 2.27472 -0.00000 0.00000 -0.00000 -0.00000 2.27472 A6 1.95698 0.00000 -0.00000 0.00000 0.00000 1.95698 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79174 -0.00000 0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90492 -0.00000 0.00000 -0.00000 0.00000 1.90492 A11 1.93158 0.00000 0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90834 -0.00000 0.00000 -0.00000 -0.00000 1.90834 A14 1.92579 -0.00000 -0.00000 0.00000 0.00000 1.92579 A15 1.94243 -0.00000 -0.00000 0.00000 0.00000 1.94243 A16 1.97246 0.00000 -0.00000 0.00000 0.00000 1.97246 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A19 1.89897 0.00000 0.00000 -0.00000 -0.00000 1.89897 A20 1.87162 -0.00000 0.00000 -0.00000 0.00000 1.87162 A21 1.94723 -0.00000 -0.00000 0.00000 -0.00000 1.94723 A22 1.89202 0.00000 -0.00000 0.00000 0.00000 1.89202 A23 1.87701 0.00000 0.00000 -0.00000 0.00000 1.87701 A24 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A25 1.94520 0.00000 -0.00000 0.00000 -0.00000 1.94520 A26 1.90544 -0.00000 -0.00000 0.00000 -0.00000 1.90544 A27 2.14826 -0.00000 0.00000 -0.00000 -0.00000 2.14826 A28 2.10594 0.00000 -0.00000 0.00000 0.00000 2.10594 A29 2.02898 0.00000 -0.00000 0.00000 0.00000 2.02898 A30 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A31 1.93090 0.00000 0.00000 -0.00000 0.00000 1.93090 A32 1.91974 -0.00000 -0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 -0.00000 0.00000 -0.00000 0.00000 1.89940 A34 1.89624 0.00000 -0.00000 0.00000 0.00000 1.89624 A35 1.89062 -0.00000 -0.00000 0.00000 0.00000 1.89062 A36 1.98163 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0.00000 1.92718 A55 2.14410 0.00000 -0.00000 0.00000 0.00000 2.14410 A56 2.21189 -0.00000 0.00000 -0.00000 -0.00000 2.21189 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10549 0.00000 0.00000 -0.00000 -0.00000 2.10549 A59 2.25459 0.00000 -0.00000 0.00000 0.00000 2.25459 A60 2.06904 -0.00000 0.00000 -0.00000 -0.00000 2.06904 A61 2.08499 0.00000 -0.00000 0.00000 0.00000 2.08499 A62 2.12915 -0.00000 -0.00000 0.00000 -0.00000 2.12915 A63 2.12564 0.00000 -0.00000 0.00000 0.00000 2.12564 A64 2.08582 -0.00000 0.00000 -0.00000 -0.00000 2.08582 A65 2.07173 -0.00000 0.00000 -0.00000 0.00000 2.07173 A66 2.00205 0.00000 0.00000 -0.00000 0.00000 2.00205 A67 2.12292 0.00000 -0.00000 0.00000 0.00000 2.12292 A68 2.15821 -0.00000 -0.00000 -0.00000 -0.00000 2.15821 A69 2.10998 -0.00000 -0.00000 -0.00000 -0.00000 2.10998 A70 2.10204 -0.00000 -0.00000 0.00000 0.00000 2.10204 A71 2.07116 0.00000 0.00000 -0.00000 -0.00000 2.07116 A72 2.11076 -0.00000 -0.00000 0.00000 -0.00000 2.11076 A73 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-3.14093 D115 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 -0.00000 0.00000 -0.00067 D117 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D120 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D121 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D122 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D124 -0.00048 -0.00000 -0.00000 0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.572722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751007 -1.717891 2.564713 2 9 0 -3.568994 -1.136230 1.734984 3 9 0 -7.011164 -1.111539 -1.434091 4 8 0 -0.872853 0.284366 -1.260941 5 7 0 -2.126657 2.041246 0.724837 6 7 0 1.549204 -1.019200 0.232250 7 7 0 -1.818828 2.740847 -0.389667 8 7 0 -3.479234 3.763359 0.741520 9 7 0 8.655383 0.942093 -1.668794 10 6 0 -1.560499 -0.211999 -0.139701 11 6 0 -0.887461 -1.564361 0.258229 12 6 0 -1.435339 0.802077 1.022185 13 6 0 -3.037913 -0.458882 -0.475620 14 6 0 -0.806244 -2.517903 -0.937027 15 6 0 0.477590 -1.385501 0.868393 16 6 0 -3.968927 -0.904545 0.464200 17 6 0 -3.519235 -0.247348 -1.769996 18 6 0 2.651307 -0.970693 1.057270 19 6 0 -5.304496 -1.131179 0.174332 20 6 0 -4.851245 -0.460910 -2.112331 21 6 0 -3.117561 2.662626 1.383031 22 6 0 2.403741 -1.319071 2.362872 23 6 0 -5.722950 -0.899780 -1.127784 24 6 0 3.947354 -0.565846 0.493272 25 6 0 -2.660246 3.761312 -0.336096 26 6 0 5.116541 -0.541505 1.269703 27 6 0 4.027001 -0.191468 -0.856701 28 6 0 6.327437 -0.154945 0.719759 29 6 0 5.232960 0.196788 -1.418443 30 6 0 6.393146 0.217676 -0.631503 31 6 0 7.639988 0.616906 -1.203322 32 1 0 -1.528572 -2.012035 1.023594 33 1 0 -0.376913 1.026113 1.177584 34 1 0 -1.856324 0.404377 1.945406 35 1 0 -0.152235 -2.106357 -1.707156 36 1 0 -1.797656 -2.681915 -1.366923 37 1 0 -0.405883 -3.483762 -0.618063 38 1 0 -1.069499 1.239927 -1.319506 39 1 0 -2.815157 0.087504 -2.523270 40 1 0 -5.989614 -1.475620 0.939715 41 1 0 -5.211315 -0.293245 -3.121105 42 1 0 -3.531304 2.288448 2.309143 43 1 0 3.086902 -1.363089 3.198968 44 1 0 -2.673934 4.525964 -1.100767 45 1 0 5.087964 -0.829041 2.315401 46 1 0 3.125131 -0.209201 -1.457963 47 1 0 7.224541 -0.140561 1.329388 48 1 0 5.282655 0.484811 -2.463202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437250 0.000000 3 F 8.752679 4.678908 0.000000 4 O 4.613197 4.273504 6.297411 0.000000 5 N 5.079095 3.632780 6.201567 2.932911 0.000000 6 N 2.562356 5.335528 8.721532 3.129739 4.808422 7 N 5.934033 4.754886 6.549203 2.772776 1.351413 8 N 7.159823 5.000099 6.400972 4.786069 2.189844 9 N 9.352927 12.858480 15.802316 9.559615 11.099098 10 C 3.863240 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675560 2.969444 6.386317 2.407713 1.449785 13 C 5.018430 2.372260 4.139004 2.420048 2.919268 14 C 3.915001 4.084293 6.381690 2.821715 5.029028 15 C 1.750068 4.145836 7.839511 3.024272 4.306426 16 C 5.229862 1.352226 3.591875 3.738354 3.484190 17 C 6.259965 3.616278 3.612924 2.746852 3.660755 18 C 2.538076 6.259301 9.979482 4.401021 5.657847 19 C 6.536610 2.334015 2.345235 4.868597 4.523937 20 C 7.405401 4.111210 2.355541 4.136170 4.661940 21 C 5.962476 3.841740 6.110699 4.205404 1.342097 22 C 1.712112 6.008431 10.153839 5.141897 5.873619 23 C 7.497730 3.590386 1.340955 4.994334 5.001516 24 C 3.979285 7.639546 11.140091 5.199473 6.613936 25 C 7.076228 5.394545 6.624256 4.017370 2.090197 26 C 4.703064 8.718296 12.438515 6.554317 7.709176 27 C 4.976763 8.081370 11.091483 4.939473 6.734521 28 C 6.078094 9.996647 13.545199 7.480665 8.734700 29 C 6.294397 9.444334 12.313835 6.108473 7.884138 30 C 6.767270 10.328482 13.493942 7.293516 8.817715 31 C 8.191912 11.719573 14.754560 8.519529 10.056535 32 H 2.767318 2.331616 6.075354 3.304925 4.108047 33 H 3.275040 3.895613 7.443365 2.596643 2.072939 34 H 3.418440 2.313219 6.347549 3.355932 2.059663 35 H 4.383562 4.946081 6.936074 2.536525 5.197648 36 H 4.783595 3.892121 5.445297 3.108909 5.176095 37 H 3.819262 4.588356 7.065626 3.850993 5.940553 38 H 5.210574 4.606897 6.391080 0.977341 2.437012 39 H 6.470281 4.494276 4.497831 2.324816 3.852445 40 H 6.937959 2.570416 2.609804 5.841376 5.228476 41 H 8.361066 5.195136 2.599053 4.755638 5.454927 42 H 5.869774 3.472678 6.138497 4.881517 2.131706 43 H 2.446338 6.818773 11.113030 6.187452 6.700151 44 H 8.009474 6.395549 7.120682 4.610932 3.131479 45 H 4.434118 8.681830 12.669940 7.039974 7.925856 46 H 4.908618 7.474330 10.176407 4.033151 6.116405 47 H 6.776477 10.846947 14.533922 8.512236 9.621365 48 H 7.118121 9.929966 12.439670 6.275021 8.214863 6 7 8 9 10 6 N 0.000000 7 N 5.086096 0.000000 8 N 6.958262 2.254343 0.000000 9 N 7.613043 10.704241 12.689290 0.000000 10 C 3.234219 2.974646 4.501285 10.393955 0.000000 11 C 2.497041 4.452194 5.944363 10.052940 1.562117 12 C 3.584486 2.428831 3.609081 10.444311 1.547254 13 C 4.675113 3.425175 4.416278 11.837211 1.535104 14 C 3.026790 5.383250 7.029698 10.100963 2.553786 15 C 1.298927 4.887024 6.494868 8.873066 2.558743 16 C 5.524193 4.317511 4.701705 12.935723 2.577759 17 C 5.503982 3.704863 4.732344 12.233002 2.548678 18 C 1.377549 5.987593 7.752063 6.865792 4.443835 19 C 6.854860 5.240283 5.254501 14.232842 3.867948 20 C 6.839188 4.734382 5.279330 13.586543 3.844767 21 C 6.054654 2.198928 1.324370 12.283162 3.606470 22 C 2.315104 6.472209 7.941616 7.774974 4.817020 23 C 7.399201 5.388985 5.502129 14.505918 4.333053 24 C 2.454544 6.705419 8.599875 5.395734 5.555385 25 C 6.394981 1.323708 1.353515 11.737442 4.127375 26 C 3.745717 7.850266 9.627989 4.833139 6.832119 27 C 2.830270 6.556699 8.633570 4.833878 5.633353 28 C 4.880175 8.716540 10.560510 3.511127 7.934826 29 C 4.215860 7.566924 9.658582 3.511571 6.924838 30 C 5.073431 8.594265 10.579270 2.592001 7.980410 31 C 6.468026 9.728431 11.718348 1.163373 9.298781 32 H 3.329362 4.967036 6.102444 10.940236 2.143456 33 H 2.964269 2.734174 4.160175 9.470549 2.160796 34 H 4.069287 3.303493 3.919941 11.128682 2.194334 35 H 2.799661 5.292325 7.177639 9.320336 2.833499 36 H 4.064904 5.510157 6.986758 11.067546 2.768177 37 H 3.258753 6.387045 7.988411 10.138973 3.502342 38 H 3.790674 1.918034 4.052451 9.735710 1.934195 39 H 5.278762 3.547557 4.961024 11.534025 2.710216 40 H 7.585684 6.077936 5.812761 15.070686 4.730638 41 H 7.581333 5.308054 5.863105 13.997163 4.714215 42 H 6.408243 3.228129 2.153025 12.889996 4.016609 43 H 3.359195 7.333947 8.685255 7.747061 5.836955 44 H 7.096525 2.103214 2.150372 11.896226 4.961016 45 H 4.110778 8.231966 9.847036 5.633578 7.114093 46 H 2.448768 5.855491 8.014774 5.652752 4.867541 47 H 5.846808 9.645733 11.408636 3.494072 8.907314 48 H 4.844189 7.734359 9.888873 3.495066 7.260369 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905962 3.071288 0.000000 15 C 1.505874 2.910060 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816925 4.490679 17 C 3.574137 3.638708 1.397078 3.634498 4.922510 18 C 3.676111 4.454730 5.914299 4.280857 2.220988 19 C 4.439018 4.407575 2.451902 4.836568 5.829144 20 C 4.748551 4.805074 2.442744 4.687707 6.175441 21 C 4.909780 2.534112 3.633832 6.128845 5.438502 22 C 3.914295 4.586420 6.197464 4.757156 2.438840 23 C 5.073919 5.089430 2.798059 5.179644 6.532025 24 C 4.942440 5.578919 7.052953 5.334133 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147072 26 C 6.173925 6.692802 8.339550 6.622325 4.732150 27 C 5.223011 5.861271 7.080236 5.364607 4.123103 28 C 7.365746 7.827391 9.446221 7.695318 5.979721 29 C 6.585776 7.126658 8.350219 6.638773 5.508793 30 C 7.548147 8.022554 9.456580 7.707655 6.309807 31 C 8.922525 9.346054 10.756600 9.013145 7.720206 32 H 1.094174 2.815657 2.634016 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149212 2.577142 34 H 2.767885 1.089831 2.828911 4.236839 3.132216 35 H 2.167270 4.189827 3.543726 1.090961 2.747684 36 H 2.172211 4.239966 2.697135 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718967 38 H 3.222797 2.410201 2.733632 3.786408 3.751434 39 H 3.765821 3.871016 2.130968 3.652403 4.951293 40 H 5.148228 5.092752 3.427750 5.610333 6.468225 41 H 5.633058 5.711793 3.427783 5.396661 7.033687 42 H 5.102968 2.873783 3.942862 6.408165 5.625379 43 H 4.948133 5.465985 7.199552 5.796260 3.498655 44 H 6.490794 4.461880 5.037060 7.289111 6.982486 45 H 6.362260 6.847367 8.599807 6.940621 4.864054 46 H 4.569757 5.288829 6.245835 4.588812 3.715520 47 H 8.305370 8.716447 10.424842 8.676514 6.876317 48 H 7.048094 7.574960 8.606561 6.958462 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647075 6.825852 0.000000 19 C 1.385328 2.783653 8.006257 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780712 4.309393 6.825465 4.542752 4.997969 22 C 6.662408 7.301427 1.373774 8.015107 8.567304 23 C 2.368762 2.386308 8.654922 1.387139 1.386293 24 C 7.923576 7.808571 1.470283 9.274592 9.176901 25 C 4.911552 4.343189 7.248858 5.584718 5.077662 26 C 9.128327 9.159854 2.511316 10.495026 10.526224 27 C 8.135607 7.601507 2.482541 9.435196 8.970644 28 C 10.326776 10.156986 3.780646 11.685564 11.535913 29 C 9.456849 8.770506 3.762592 10.739573 10.129425 30 C 10.480099 9.988379 4.273819 11.802695 11.361763 31 C 11.826341 11.206976 5.702428 13.134436 12.570556 32 H 2.737661 3.857590 4.307774 3.969226 4.824953 33 H 4.139918 4.492674 3.629302 5.471883 5.749298 34 H 2.893154 4.122406 4.795659 4.169476 5.116982 35 H 4.552611 3.846629 4.097760 5.571065 4.995233 36 H 3.350593 3.008890 5.347734 4.132576 3.848753 37 H 4.529783 4.636193 4.297519 5.491716 5.579580 38 H 4.023313 2.901058 4.937642 5.078277 4.221732 39 H 3.352659 1.084100 6.619840 3.867694 2.148321 40 H 2.153002 3.867034 8.656459 1.083437 3.411818 41 H 3.843387 2.165810 8.929646 3.401576 1.084153 42 H 3.713561 4.803102 7.100273 4.404030 5.371280 43 H 7.581156 8.341254 2.220493 8.922879 9.593643 44 H 5.797979 4.893558 7.951638 6.367810 5.534696 45 H 9.244453 9.545298 2.745952 10.615022 10.887065 46 H 7.382674 6.651799 2.670351 8.635569 8.007130 47 H 11.252819 11.182410 4.655924 12.621103 12.560758 48 H 9.802640 8.859450 4.629925 11.029768 10.183979 21 22 23 24 25 21 C 0.000000 22 C 6.877411 0.000000 23 C 5.077694 8.854581 0.000000 24 C 7.818422 2.538797 9.810918 0.000000 25 C 2.090848 7.664117 5.633179 7.941821 0.000000 26 C 8.836274 3.026369 11.107244 1.403722 9.031680 27 C 8.012928 3.777845 9.779404 1.403186 7.785549 28 C 9.878594 4.410261 12.213927 2.425888 9.860545 29 C 9.146574 4.959905 11.014487 2.426737 8.728116 30 C 10.024454 5.219504 12.177635 2.803734 9.726692 31 C 11.251625 6.624502 13.448947 4.232361 10.804360 32 H 4.950408 4.211526 4.843382 5.688450 6.038293 33 H 3.198677 3.825812 6.132202 4.658530 3.871195 34 H 2.647013 4.614402 5.108436 6.060751 4.137700 35 H 6.409806 4.870110 5.729255 4.901193 6.526827 36 H 6.153740 5.781043 4.317538 6.398688 6.581934 37 H 7.009684 4.633126 5.933631 5.357236 7.592942 38 H 3.677272 5.672017 5.125398 5.631678 3.139260 39 H 4.688484 7.286270 3.373036 7.433569 4.278387 40 H 5.056708 8.514593 2.162696 9.988510 6.335444 41 H 5.779984 9.440095 2.145456 9.849835 5.541088 42 H 1.081146 6.945635 5.174995 8.208209 3.150454 43 H 7.615732 1.080603 9.825931 2.949028 8.472654 44 H 3.136572 8.481981 6.223819 8.503466 1.081481 45 H 8.966141 2.728999 11.346206 2.165737 9.388106 46 H 7.435714 4.043637 8.881130 2.147222 7.105924 47 H 10.715400 5.069229 13.200440 3.408799 10.756740 48 H 9.492103 5.901959 11.172456 3.409934 8.851537 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810326 6.141202 8.078241 7.520689 8.394317 33 H 5.713488 5.001528 6.822962 6.236812 7.054082 34 H 7.069095 6.543726 8.293913 7.849620 8.644598 35 H 6.250636 4.675050 7.189164 5.864143 7.028526 36 H 7.703198 6.355256 8.761104 7.597312 8.719960 37 H 6.535878 5.526899 7.629442 6.781122 7.741293 38 H 6.938631 5.313887 7.798650 6.388969 7.563691 39 H 8.814427 7.047723 9.703764 8.124333 9.401519 40 H 11.150252 10.257130 12.389605 11.588961 12.596377 41 H 11.225214 9.512327 12.161996 10.593492 11.879506 42 H 9.158291 8.561572 10.280617 9.751014 10.556050 43 H 2.918303 4.324920 4.255250 5.325342 5.301186 44 H 9.591134 8.198551 10.307759 9.020069 10.049551 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372985 3.252749 0.000000 34 H 10.006978 2.606953 1.778978 0.000000 35 H 8.269750 3.059443 4.264338 4.748570 0.000000 36 H 9.998905 2.497142 4.716196 4.527711 1.776072 37 H 9.049533 2.474156 4.854294 4.877784 1.774177 38 H 8.732515 4.034367 2.600164 3.460764 3.491313 39 H 10.551426 4.317824 4.530159 4.581357 3.545451 40 H 13.954831 4.493960 6.149606 4.650794 6.440399 41 H 13.025446 5.804771 6.602338 6.116549 5.557060 42 H 11.829169 4.915051 3.581074 2.547074 6.845661 43 H 6.635596 5.143538 4.668222 5.397299 5.925750 44 H 11.030332 6.969232 4.766145 5.189907 7.121401 45 H 4.580939 6.844471 5.882270 7.062673 6.728461 46 H 4.596871 5.573624 4.553727 6.064182 3.795054 47 H 2.675999 8.956166 7.691962 9.118034 8.215947 48 H 2.676148 8.048900 6.751225 8.390907 6.068261 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989149 4.821374 0.000000 39 H 3.168932 4.710452 2.413389 0.000000 40 H 4.934394 6.134929 6.056880 4.951040 0.000000 41 H 4.520616 6.287829 4.769802 2.498790 4.300467 42 H 6.420554 7.187156 4.508544 5.358100 4.699663 43 H 6.815098 5.591648 6.668431 8.347606 9.354145 44 H 7.265825 8.338631 3.663344 4.662980 7.153762 45 H 8.025235 6.770163 7.443623 9.311933 11.181382 46 H 5.509667 4.888379 4.440053 6.042346 9.509535 47 H 9.753389 8.555287 8.815525 10.755953 13.287141 48 H 7.833312 7.177296 6.498315 8.107775 11.936799 41 42 43 44 45 41 H 0.000000 42 H 6.243009 0.000000 43 H 10.485623 7.610923 0.000000 44 H 5.809031 4.167619 9.292787 0.000000 45 H 11.658379 9.165727 2.251699 10.029622 0.000000 46 H 8.501144 8.045960 4.797908 7.495234 4.298277 47 H 13.209114 11.070149 4.702123 11.209902 2.451772 48 H 10.543321 10.184020 6.347931 9.027427 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740239 0.0623681 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5498591614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2139 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3452 3148. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000547 -0.000003238 -0.000002146 2 9 0.000000367 -0.000002431 -0.000000665 3 9 -0.000000181 0.000001402 -0.000000083 4 8 -0.000000245 0.000001524 0.000000620 5 7 -0.000000059 -0.000001051 0.000003145 6 7 0.000000135 -0.000000219 -0.000001453 7 7 -0.000000184 0.000000357 0.000003906 8 7 -0.000000067 -0.000001224 0.000005515 9 7 -0.000000356 0.000002573 -0.000000178 10 6 -0.000000001 0.000000052 0.000000130 11 6 0.000000113 -0.000000404 -0.000001734 12 6 0.000000130 -0.000001420 0.000001357 13 6 -0.000000067 0.000000391 0.000000092 14 6 -0.000000033 0.000001121 -0.000002940 15 6 0.000000233 -0.000001078 -0.000001729 16 6 0.000000090 -0.000000830 -0.000000428 17 6 -0.000000275 0.000002033 0.000000424 18 6 0.000000234 -0.000001225 -0.000001545 19 6 0.000000081 -0.000000537 -0.000000443 20 6 -0.000000369 0.000002374 0.000000366 21 6 0.000000105 -0.000001968 0.000004021 22 6 0.000000500 -0.000002872 -0.000002002 23 6 -0.000000126 0.000001060 0.000000050 24 6 0.000000109 -0.000000429 -0.000001308 25 6 -0.000000304 0.000000322 0.000005317 26 6 0.000000197 -0.000001356 -0.000001464 27 6 -0.000000152 0.000001277 -0.000000778 28 6 0.000000131 -0.000000588 -0.000001140 29 6 -0.000000324 0.000002063 -0.000000550 30 6 -0.000000128 0.000001135 -0.000000701 31 6 -0.000000166 0.000001963 -0.000000463 32 1 0.000000299 -0.000001422 -0.000002165 33 1 0.000000154 -0.000001536 0.000001486 34 1 0.000000317 -0.000002595 0.000000944 35 1 -0.000000177 0.000002133 -0.000002526 36 1 -0.000000088 0.000001603 -0.000002977 37 1 0.000000093 0.000000731 -0.000004234 38 1 -0.000000287 0.000001593 0.000001889 39 1 -0.000000438 0.000003022 0.000000706 40 1 0.000000259 -0.000001553 -0.000000727 41 1 -0.000000528 0.000003643 0.000000637 42 1 0.000000276 -0.000003138 0.000003604 43 1 0.000000631 -0.000003902 -0.000002166 44 1 -0.000000451 0.000001221 0.000006324 45 1 0.000000424 -0.000002676 -0.000001802 46 1 -0.000000224 0.000001999 -0.000000689 47 1 0.000000249 -0.000001294 -0.000001305 48 1 -0.000000447 0.000003395 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 62 DE= -5.91D-12 DEPred=-5.57D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00015 0.00209 0.00267 0.00327 0.00486 Eigenvalues --- 0.00550 0.00991 0.01237 0.01411 0.01494 Eigenvalues --- 0.01801 0.01893 0.01915 0.02049 0.02064 Eigenvalues --- 0.02125 0.02133 0.02159 0.02171 0.02175 Eigenvalues --- 0.02185 0.02191 0.02202 0.02207 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02440 Eigenvalues --- 0.02483 0.02507 0.02939 0.03837 0.04741 Eigenvalues --- 0.04853 0.04901 0.05480 0.05588 0.05678 Eigenvalues --- 0.05851 0.06001 0.06083 0.06543 0.06798 Eigenvalues --- 0.07236 0.08007 0.08822 0.09348 0.12414 Eigenvalues --- 0.13876 0.14671 0.15056 0.15929 0.16001 Eigenvalues --- 0.16005 0.16006 0.16011 0.16016 0.16041 Eigenvalues --- 0.16061 0.16103 0.16426 0.16730 0.17468 Eigenvalues --- 0.18188 0.18537 0.19966 0.20610 0.21894 Eigenvalues --- 0.22468 0.22741 0.23126 0.23667 0.24055 Eigenvalues --- 0.24221 0.24464 0.24865 0.24961 0.25040 Eigenvalues --- 0.25583 0.25852 0.26097 0.26285 0.26862 Eigenvalues --- 0.27905 0.28458 0.29245 0.29794 0.31687 Eigenvalues --- 0.32246 0.33068 0.33509 0.34444 0.34496 Eigenvalues --- 0.34546 0.34553 0.34795 0.34936 0.35175 Eigenvalues --- 0.35398 0.35402 0.35456 0.35480 0.35522 Eigenvalues --- 0.35534 0.35611 0.35906 0.36075 0.36226 Eigenvalues --- 0.37614 0.41322 0.41796 0.42217 0.42522 Eigenvalues --- 0.42797 0.43540 0.44246 0.45782 0.46088 Eigenvalues --- 0.46551 0.46985 0.47257 0.47566 0.47633 Eigenvalues --- 0.47791 0.48726 0.49634 0.51779 0.52518 Eigenvalues --- 0.53251 0.55280 0.55994 0.56994 0.61044 Eigenvalues --- 0.62858 0.65340 1.25661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.51639882D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77165 0.22835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R5 2.65667 0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 0.00000 0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 -0.00000 -0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 -0.00000 -0.00000 2.53620 R10 2.45462 0.00000 -0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 -0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 0.00000 0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 0.00000 0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 0.00000 0.00000 0.00000 0.00000 2.06769 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 -0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 -0.00000 -0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 -0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 0.00000 -0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.166196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717875 2.564715 2 9 0 -3.568995 -1.136237 1.734980 3 9 0 -7.011160 -1.111546 -1.434100 4 8 0 -0.872854 0.284375 -1.260936 5 7 0 -2.126666 2.041247 0.724843 6 7 0 1.549206 -1.019196 0.232249 7 7 0 -1.818834 2.740853 -0.389656 8 7 0 -3.479250 3.763353 0.741525 9 7 0 8.655391 0.942069 -1.668801 10 6 0 -1.560500 -0.211995 -0.139698 11 6 0 -0.887459 -1.564356 0.258230 12 6 0 -1.435345 0.802079 1.022190 13 6 0 -3.037913 -0.458880 -0.475620 14 6 0 -0.806240 -2.517897 -0.937027 15 6 0 0.477592 -1.385494 0.868394 16 6 0 -3.968927 -0.904550 0.464197 17 6 0 -3.519234 -0.247344 -1.769996 18 6 0 2.651309 -0.970687 1.057269 19 6 0 -5.304495 -1.131186 0.174326 20 6 0 -4.851242 -0.460909 -2.112334 21 6 0 -3.117576 2.662620 1.383034 22 6 0 2.403742 -1.319057 2.362874 23 6 0 -5.722948 -0.899784 -1.127790 24 6 0 3.947357 -0.565845 0.493270 25 6 0 -2.660257 3.761314 -0.336087 26 6 0 5.116542 -0.541501 1.269703 27 6 0 4.027006 -0.191477 -0.856706 28 6 0 6.327440 -0.154947 0.719757 29 6 0 5.232967 0.196773 -1.418449 30 6 0 6.393151 0.217664 -0.631507 31 6 0 7.639995 0.616887 -1.203328 32 1 0 -1.528569 -2.012032 1.023594 33 1 0 -0.376920 1.026118 1.177592 34 1 0 -1.856330 0.404375 1.945410 35 1 0 -0.152234 -2.106348 -1.707157 36 1 0 -1.797652 -2.681911 -1.366923 37 1 0 -0.405877 -3.483755 -0.618065 38 1 0 -1.069500 1.239936 -1.319498 39 1 0 -2.815155 0.087513 -2.523268 40 1 0 -5.989613 -1.475631 0.939707 41 1 0 -5.211311 -0.293241 -3.121108 42 1 0 -3.531322 2.288437 2.309144 43 1 0 3.086903 -1.363072 3.198969 44 1 0 -2.673944 4.525968 -1.100755 45 1 0 5.087963 -0.829028 2.315402 46 1 0 3.125138 -0.209213 -1.457969 47 1 0 7.224543 -0.140559 1.329387 48 1 0 5.282663 0.484788 -2.463210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437250 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613192 4.273504 6.297411 0.000000 5 N 5.079088 3.632780 6.201566 2.932910 0.000000 6 N 2.562356 5.335531 8.721532 3.129740 4.808430 7 N 5.934025 4.754889 6.549205 2.772776 1.351413 8 N 7.159816 5.000099 6.400967 4.786068 2.189843 9 N 9.352927 12.858488 15.802318 9.559622 11.099120 10 C 3.863236 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675553 2.969445 6.386317 2.407713 1.449785 13 C 5.018429 2.372260 4.139004 2.420048 2.919267 14 C 3.915004 4.084290 6.381687 2.821716 5.029028 15 C 1.750069 4.145838 7.839511 3.024270 4.306427 16 C 5.229862 1.352226 3.591875 3.738354 3.484190 17 C 6.259964 3.616278 3.612924 2.746852 3.660754 18 C 2.538076 6.259304 9.979483 4.401020 5.657852 19 C 6.536611 2.334015 2.345234 4.868597 4.523937 20 C 7.405401 4.111210 2.355541 4.136170 4.661939 21 C 5.962470 3.841739 6.110693 4.205402 1.342097 22 C 1.712112 6.008433 10.153840 5.141894 5.873618 23 C 7.497731 3.590386 1.340955 4.994334 5.001516 24 C 3.979284 7.639551 11.140091 5.199475 6.613947 25 C 7.076220 5.394546 6.624255 4.017370 2.090197 26 C 4.703063 8.718300 12.438516 6.554317 7.709184 27 C 4.976764 8.081376 11.091484 4.939480 6.734540 28 C 6.078093 9.996652 13.545200 7.480667 8.734712 29 C 6.294397 9.444341 12.313838 6.108480 7.884160 30 C 6.767269 10.328489 13.493944 7.293522 8.817733 31 C 8.191912 11.719581 14.754562 8.519535 10.056556 32 H 2.767318 2.331615 6.075356 3.304925 4.108046 33 H 3.275031 3.895613 7.443365 2.596643 2.072939 34 H 3.418435 2.313220 6.347549 3.355932 2.059663 35 H 4.383566 4.946078 6.936070 2.536526 5.197648 36 H 4.783598 3.892116 5.445294 3.108912 5.176095 37 H 3.819268 4.588353 7.065625 3.850994 5.940553 38 H 5.210567 4.606898 6.391081 0.977341 2.437012 39 H 6.470279 4.494276 4.497831 2.324817 3.852443 40 H 6.937961 2.570416 2.609804 5.841376 5.228476 41 H 8.361065 5.195136 2.599053 4.755638 5.454925 42 H 5.869770 3.472675 6.138488 4.881515 2.131706 43 H 2.446338 6.818775 11.113032 6.187447 6.700148 44 H 8.009466 6.395551 7.120683 4.610932 3.131479 45 H 4.434116 8.681832 12.669940 7.039971 7.925858 46 H 4.908619 7.474337 10.176409 4.033161 6.116427 47 H 6.776475 10.846951 14.533923 8.512237 9.621375 48 H 7.118122 9.929974 12.439672 6.275031 8.214889 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.958270 2.254343 0.000000 9 N 7.613043 10.704262 12.689320 0.000000 10 C 3.234222 2.974647 4.501284 10.393962 0.000000 11 C 2.497041 4.452195 5.944362 10.052941 1.562117 12 C 3.584494 2.428831 3.609081 10.444328 1.547254 13 C 4.675114 3.425177 4.416275 11.837217 1.535104 14 C 3.026787 5.383252 7.029696 10.100957 2.553786 15 C 1.298927 4.887023 6.494869 8.873067 2.558743 16 C 5.524195 4.317513 4.701703 12.935729 2.577759 17 C 5.503983 3.704864 4.732339 12.233006 2.548678 18 C 1.377549 5.987595 7.752070 6.865792 4.443836 19 C 6.854861 5.240286 5.254498 14.232847 3.867948 20 C 6.839188 4.734384 5.279324 13.586546 3.844767 21 C 6.054662 2.198928 1.324370 12.283190 3.606468 22 C 2.315104 6.472205 7.941616 7.774973 4.817018 23 C 7.399202 5.388987 5.502124 14.505921 4.333053 24 C 2.454544 6.705428 8.599888 5.395734 5.555388 25 C 6.394987 1.323708 1.353515 11.737468 4.127375 26 C 3.745716 7.850271 9.628000 4.833139 6.832121 27 C 2.830271 6.556717 8.633592 4.833878 5.633360 28 C 4.880175 8.716549 10.560527 3.511127 7.934829 29 C 4.215861 7.566945 9.658608 3.511571 6.924846 30 C 5.073431 8.594282 10.579293 2.592001 7.980417 31 C 6.468026 9.728450 11.718376 1.163373 9.298788 32 H 3.329361 4.967036 6.102442 10.940235 2.143456 33 H 2.964278 2.734172 4.160176 9.470569 2.160796 34 H 4.069294 3.303493 3.919941 11.128698 2.194334 35 H 2.799659 5.292326 7.177637 9.320331 2.833498 36 H 4.064902 5.510160 6.986756 11.067542 2.768177 37 H 3.258747 6.387046 7.988410 10.138962 3.502342 38 H 3.790675 1.918035 4.052450 9.735721 1.934195 39 H 5.278762 3.547558 4.961018 11.534029 2.710216 40 H 7.585685 6.077939 5.812758 15.070691 4.730638 41 H 7.581333 5.308055 5.863099 13.997165 4.714216 42 H 6.408252 3.228129 2.153025 12.890024 4.016607 43 H 3.359195 7.333940 8.685254 7.747059 5.836954 44 H 7.096530 2.103214 2.150372 11.896253 4.961016 45 H 4.110778 8.231964 9.847041 5.633578 7.114092 46 H 2.448769 5.855513 8.014799 5.652752 4.867550 47 H 5.846808 9.645741 11.408651 3.494072 8.907317 48 H 4.844189 7.734385 9.888906 3.495066 7.260379 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910061 3.876049 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816923 4.490680 17 C 3.574138 3.638707 1.397078 3.634498 4.922510 18 C 3.676111 4.454736 5.914300 4.280856 2.220988 19 C 4.439018 4.407575 2.451902 4.836566 5.829145 20 C 4.748552 4.805074 2.442744 4.687706 6.175441 21 C 4.909779 2.534112 3.633829 6.128843 5.438503 22 C 3.914295 4.586419 6.197464 4.757158 2.438840 23 C 5.073919 5.089429 2.798059 5.179642 6.532025 24 C 4.942440 5.578929 7.052955 5.334130 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147072 26 C 6.173925 6.692809 8.339551 6.622322 4.732149 27 C 5.223011 5.861286 7.080240 5.364602 4.123104 28 C 7.365746 7.827400 9.446224 7.695314 5.979721 29 C 6.585776 7.126675 8.350225 6.638767 5.508794 30 C 7.548147 8.022569 9.456584 7.707651 6.309807 31 C 8.922526 9.346070 10.756605 9.013140 7.720206 32 H 1.094174 2.815656 2.634017 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149213 2.577143 34 H 2.767885 1.089831 2.828911 4.236839 3.132218 35 H 2.167270 4.189828 3.543723 1.090961 2.747685 36 H 2.172211 4.239966 2.697134 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786409 3.751432 39 H 3.765822 3.871015 2.130968 3.652404 4.951293 40 H 5.148228 5.092752 3.427750 5.610329 6.468226 41 H 5.633059 5.711792 3.427783 5.396661 7.033687 42 H 5.102967 2.873783 3.942857 6.408162 5.625382 43 H 4.948133 5.465983 7.199551 5.796262 3.498655 44 H 6.490794 4.461880 5.037061 7.289112 6.982485 45 H 6.362259 6.847368 8.599807 6.940620 4.864053 46 H 4.569758 5.288847 6.245841 4.588805 3.715521 47 H 8.305369 8.716455 10.424844 8.676511 6.876316 48 H 7.048095 7.574980 8.606568 6.958455 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825852 0.000000 19 C 1.385328 2.783653 8.006258 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780709 4.309388 6.825473 4.542748 4.997963 22 C 6.662409 7.301426 1.373774 8.015108 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923579 7.808571 1.470283 9.274594 9.176902 25 C 4.911553 4.343188 7.248862 5.584718 5.077660 26 C 9.128329 9.159854 2.511315 10.495028 10.526224 27 C 8.135612 7.601510 2.482541 9.435200 8.970646 28 C 10.326780 10.156988 3.780646 11.685566 11.535913 29 C 9.456855 8.770510 3.762592 10.739577 10.129427 30 C 10.480104 9.988382 4.273819 11.802699 11.361765 31 C 11.826347 11.206980 5.702428 13.134441 12.570559 32 H 2.737662 3.857593 4.307773 3.969228 4.824955 33 H 4.139918 4.492674 3.629308 5.471883 5.749297 34 H 2.893154 4.122406 4.795665 4.169476 5.116981 35 H 4.552608 3.846626 4.097759 5.571061 4.995230 36 H 3.350589 3.008891 5.347733 4.132571 3.848753 37 H 4.529781 4.636194 4.297516 5.491714 5.579580 38 H 4.023314 2.901059 4.937641 5.078278 4.221733 39 H 3.352659 1.084100 6.619839 3.867694 2.148321 40 H 2.153002 3.867034 8.656461 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713555 4.803095 7.100282 4.404023 5.371271 43 H 7.581158 8.341253 2.220493 8.922881 9.593643 44 H 5.797980 4.893557 7.951641 6.367812 5.534696 45 H 9.244453 9.545296 2.745951 10.615022 10.887064 46 H 7.382680 6.651803 2.670352 8.635574 8.007133 47 H 11.252822 11.182411 4.655924 12.621106 12.560759 48 H 9.802647 8.859456 4.629925 11.029773 10.183983 21 22 23 24 25 21 C 0.000000 22 C 6.877412 0.000000 23 C 5.077689 8.854581 0.000000 24 C 7.818436 2.538797 9.810919 0.000000 25 C 2.090848 7.664114 5.633179 7.941832 0.000000 26 C 8.836285 3.026368 11.107245 1.403722 9.031687 27 C 8.012949 3.777845 9.779406 1.403186 7.785569 28 C 9.878611 4.410260 12.213929 2.425888 9.860558 29 C 9.146599 4.959905 11.014490 2.426736 8.728141 30 C 10.024476 5.219503 12.177637 2.803734 9.726712 31 C 11.251650 6.624502 13.448950 4.232361 10.804384 32 H 4.950406 4.211526 4.843384 5.688450 6.038293 33 H 3.198678 3.825810 6.132202 4.658542 3.871195 34 H 2.647013 4.614403 5.108436 6.060761 4.137700 35 H 6.409804 4.870111 5.729251 4.901191 6.526827 36 H 6.153737 5.781043 4.317535 6.398686 6.581934 37 H 7.009682 4.633128 5.933630 5.357229 7.592942 38 H 3.677271 5.672012 5.125400 5.631680 3.139260 39 H 4.688479 7.286268 3.373036 7.433569 4.278384 40 H 5.056705 8.514595 2.162696 9.988512 6.335445 41 H 5.779977 9.440095 2.145456 9.849834 5.541086 42 H 1.081146 6.945638 5.174987 8.208225 3.150454 43 H 7.615732 1.080603 9.825932 2.949027 8.472650 44 H 3.136572 8.481977 6.223820 8.503475 1.081481 45 H 8.966147 2.728997 11.346205 2.165736 9.388107 46 H 7.435738 4.043637 8.881133 2.147222 7.105948 47 H 10.715415 5.069228 13.200442 3.408799 10.756751 48 H 9.492132 5.901959 11.172460 3.409933 8.851568 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810325 6.141202 8.078240 7.520689 8.394317 33 H 5.713496 5.001547 6.822974 6.236832 7.054099 34 H 7.069103 6.543740 8.293923 7.849636 8.644612 35 H 6.250635 4.675044 7.189162 5.864137 7.028522 36 H 7.703196 6.355251 8.761102 7.597307 8.719956 37 H 6.535873 5.526888 7.629436 6.781110 7.741283 38 H 6.938631 5.313896 7.798653 6.388981 7.563699 39 H 8.814426 7.047725 9.703765 8.124336 9.401522 40 H 11.150255 10.257134 12.389608 11.588966 12.596381 41 H 11.225213 9.512328 12.161996 10.593494 11.879507 42 H 9.158304 8.561594 10.280635 9.751039 10.556074 43 H 2.918302 4.324919 4.255249 5.325341 5.301184 44 H 9.591141 8.198571 10.307771 9.020094 10.049572 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373003 3.252748 0.000000 34 H 10.006993 2.606952 1.778978 0.000000 35 H 8.269745 3.059443 4.264341 4.748570 0.000000 36 H 9.998901 2.497141 4.716197 4.527709 1.776072 37 H 9.049522 2.474157 4.854295 4.877784 1.774177 38 H 8.732525 4.034367 2.600162 3.460763 3.491314 39 H 10.551429 4.317827 4.530158 4.581356 3.545450 40 H 13.954836 4.493960 6.149606 4.650794 6.440395 41 H 13.025448 5.804773 6.602338 6.116548 5.557057 42 H 11.829195 4.915048 3.581076 2.547074 6.845659 43 H 6.635594 5.143538 4.668218 5.397299 5.925752 44 H 11.030357 6.969232 4.766145 5.189907 7.121401 45 H 4.580939 6.844469 5.882272 7.062676 6.728461 46 H 4.596871 5.573625 4.553749 6.064198 3.795046 47 H 2.675999 8.956165 7.691971 9.118043 8.215945 48 H 2.676148 8.048900 6.751249 8.390925 6.068254 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989152 4.821375 0.000000 39 H 3.168936 4.710454 2.413390 0.000000 40 H 4.934388 6.134927 6.056882 4.951040 0.000000 41 H 4.520617 6.287830 4.769804 2.498790 4.300467 42 H 6.420548 7.187153 4.508543 5.358093 4.699656 43 H 6.815100 5.591651 6.668424 8.347603 9.354147 44 H 7.265827 8.338632 3.663345 4.662978 7.153764 45 H 8.025234 6.770161 7.443619 9.311931 11.181383 46 H 5.509662 4.888366 4.440067 6.042349 9.509539 47 H 9.753387 8.555281 8.815527 10.755952 13.287144 48 H 7.833306 7.177282 6.498331 8.107780 11.936804 41 42 43 44 45 41 H 0.000000 42 H 6.243001 0.000000 43 H 10.485622 7.610927 0.000000 44 H 5.809030 4.167619 9.292781 0.000000 45 H 11.658377 9.165735 2.251696 10.029622 0.000000 46 H 8.501145 8.045983 4.797908 7.495258 4.298277 47 H 13.209114 11.070166 4.702121 11.209911 2.451773 48 H 10.543323 10.184048 6.347930 9.027459 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740242 0.0623680 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5496350779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 448. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3537 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3153 591. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 2 cycles NFock= 2 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 0.000000568 -0.000003264 -0.000002108 2 9 0.000000377 -0.000002428 -0.000000661 3 9 -0.000000166 0.000001405 -0.000000083 4 8 -0.000000215 0.000001489 0.000000597 5 7 -0.000000137 -0.000001115 0.000003299 6 7 0.000000238 -0.000000201 -0.000001456 7 7 -0.000000097 0.000000307 0.000003769 8 7 -0.000000012 -0.000001304 0.000005579 9 7 -0.000000288 0.000002605 -0.000000213 10 6 -0.000000033 0.000000049 0.000000149 11 6 0.000000036 -0.000000388 -0.000001771 12 6 0.000000138 -0.000001433 0.000001380 13 6 -0.000000061 0.000000389 0.000000144 14 6 -0.000000015 0.000001128 -0.000002943 15 6 0.000000227 -0.000001101 -0.000001728 16 6 0.000000014 -0.000000827 -0.000000481 17 6 -0.000000252 0.000002019 0.000000434 18 6 0.000000184 -0.000001229 -0.000001555 19 6 0.000000165 -0.000000524 -0.000000411 20 6 -0.000000391 0.000002374 0.000000348 21 6 0.000000094 -0.000001852 0.000003952 22 6 0.000000488 -0.000002878 -0.000002031 23 6 -0.000000160 0.000001060 0.000000073 24 6 0.000000097 -0.000000425 -0.000001309 25 6 -0.000000418 0.000000397 0.000005382 26 6 0.000000191 -0.000001362 -0.000001456 27 6 -0.000000125 0.000001288 -0.000000797 28 6 0.000000161 -0.000000587 -0.000001139 29 6 -0.000000303 0.000002067 -0.000000538 30 6 -0.000000075 0.000001173 -0.000000772 31 6 -0.000000350 0.000001896 -0.000000361 32 1 0.000000295 -0.000001416 -0.000002162 33 1 0.000000158 -0.000001532 0.000001485 34 1 0.000000322 -0.000002581 0.000000934 35 1 -0.000000174 0.000002132 -0.000002527 36 1 -0.000000082 0.000001611 -0.000002966 37 1 0.000000091 0.000000733 -0.000004225 38 1 -0.000000306 0.000001617 0.000001868 39 1 -0.000000429 0.000003017 0.000000688 40 1 0.000000253 -0.000001544 -0.000000737 41 1 -0.000000526 0.000003643 0.000000621 42 1 0.000000311 -0.000003133 0.000003568 43 1 0.000000590 -0.000003917 -0.000002163 44 1 -0.000000433 0.000001205 0.000006307 45 1 0.000000482 -0.000002672 -0.000001826 46 1 -0.000000222 0.000002006 -0.000000673 47 1 0.000000242 -0.000001307 -0.000001305 48 1 -0.000000454 0.000003411 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006307 RMS 0.000001713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000030 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 63 DE= -3.05D-11 DEPred=-1.17D-12 R= 2.61D+01 Trust test= 2.61D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00012 0.00215 0.00275 0.00342 0.00491 Eigenvalues --- 0.00537 0.00983 0.01187 0.01409 0.01490 Eigenvalues --- 0.01800 0.01883 0.01911 0.02049 0.02065 Eigenvalues --- 0.02125 0.02133 0.02159 0.02170 0.02175 Eigenvalues --- 0.02186 0.02190 0.02203 0.02209 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02286 0.02444 Eigenvalues --- 0.02484 0.02508 0.02934 0.03832 0.04751 Eigenvalues --- 0.04836 0.04896 0.05474 0.05592 0.05680 Eigenvalues --- 0.05841 0.05993 0.06080 0.06554 0.06789 Eigenvalues --- 0.07214 0.08032 0.08867 0.09353 0.12339 Eigenvalues --- 0.14327 0.14805 0.15097 0.15895 0.16002 Eigenvalues --- 0.16005 0.16007 0.16011 0.16016 0.16040 Eigenvalues --- 0.16065 0.16103 0.16421 0.16781 0.17424 Eigenvalues --- 0.18168 0.18432 0.19683 0.21043 0.22010 Eigenvalues --- 0.22496 0.22781 0.23123 0.23661 0.24068 Eigenvalues --- 0.24206 0.24452 0.24880 0.24965 0.25030 Eigenvalues --- 0.25592 0.25858 0.26080 0.26337 0.26873 Eigenvalues --- 0.27889 0.28414 0.29352 0.30299 0.31733 Eigenvalues --- 0.32255 0.32962 0.33640 0.34449 0.34500 Eigenvalues --- 0.34526 0.34559 0.34797 0.34949 0.35182 Eigenvalues --- 0.35398 0.35403 0.35454 0.35486 0.35521 Eigenvalues --- 0.35539 0.35620 0.35893 0.36079 0.36246 Eigenvalues --- 0.37545 0.41334 0.41931 0.42334 0.42695 Eigenvalues --- 0.42869 0.43494 0.44272 0.45836 0.46329 Eigenvalues --- 0.46562 0.47087 0.47225 0.47565 0.47633 Eigenvalues --- 0.47796 0.48692 0.49747 0.51746 0.52542 Eigenvalues --- 0.53257 0.55344 0.56156 0.57117 0.61075 Eigenvalues --- 0.63121 0.65453 1.25546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.28745268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38424 0.61576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 -0.00000 0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84691 0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 0.00000 -0.00000 0.00000 0.00000 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53620 -0.00000 0.00000 -0.00000 -0.00000 2.53619 R10 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 -0.00000 0.00000 0.00000 2.50145 R13 2.50270 -0.00000 0.00000 -0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 -0.00000 -0.00000 -0.00000 2.55777 R15 2.19846 0.00000 0.00000 0.00000 0.00000 2.19846 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 -0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 -0.00000 0.00000 -0.00000 2.06769 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05948 -0.00000 -0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 -0.00000 0.00000 -0.00000 0.00000 2.63795 R25 2.64009 0.00000 -0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 0.00000 0.00000 -0.00000 0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 -0.00000 0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 0.00000 -0.00000 0.00000 0.00000 2.63008 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59606 -0.00000 0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62131 -0.00000 0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 0.00000 0.00000 -0.00000 0.00000 2.65265 R41 2.65164 -0.00000 0.00000 -0.00000 0.00000 2.65164 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.61721 0.00000 -0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61891 -0.00000 -0.00000 -0.00000 -0.00000 2.61891 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64949 0.00000 -0.00000 0.00000 0.00000 2.64949 R50 2.05011 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0.00000 1.92718 A55 2.14410 -0.00000 -0.00000 0.00000 -0.00000 2.14410 A56 2.21189 -0.00000 0.00000 -0.00000 -0.00000 2.21189 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10549 -0.00000 -0.00000 -0.00000 -0.00000 2.10549 A59 2.25459 0.00000 0.00000 -0.00000 0.00000 2.25459 A60 2.06904 0.00000 -0.00000 0.00000 -0.00000 2.06904 A61 2.08499 -0.00000 0.00000 -0.00000 0.00000 2.08499 A62 2.12915 0.00000 -0.00000 0.00000 0.00000 2.12915 A63 2.12564 0.00000 0.00000 -0.00000 0.00000 2.12564 A64 2.08582 -0.00000 -0.00000 0.00000 -0.00000 2.08582 A65 2.07173 -0.00000 -0.00000 0.00000 0.00000 2.07173 A66 2.00205 -0.00000 0.00000 -0.00000 -0.00000 2.00205 A67 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12292 A68 2.15821 0.00000 0.00000 0.00000 0.00000 2.15821 A69 2.10998 0.00000 -0.00000 0.00000 -0.00000 2.10998 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07116 -0.00000 -0.00000 -0.00000 -0.00000 2.07116 A72 2.11076 0.00000 0.00000 0.00000 0.00000 2.11076 A73 2.07375 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0.00000 0.00000 -3.13945 D81 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 D82 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D83 3.13227 -0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D86 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D87 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D88 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D89 -3.10196 0.00000 0.00000 -0.00000 -0.00000 -3.10196 D90 0.04013 0.00000 0.00000 -0.00000 0.00000 0.04013 D91 0.04008 0.00000 0.00000 -0.00000 0.00000 0.04008 D92 -3.10102 0.00000 0.00000 -0.00000 0.00000 -3.10102 D93 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D94 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D95 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D96 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00230 -0.00000 -0.00000 -0.00000 -0.00000 -0.00230 D99 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 -0.00212 D100 3.13792 -0.00000 -0.00000 -0.00000 -0.00000 3.13792 D101 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D102 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D103 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D104 -3.13746 0.00000 0.00000 -0.00000 0.00000 -3.13746 D105 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 D106 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D107 -0.00090 -0.00000 -0.00000 -0.00000 -0.00000 -0.00090 D108 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D109 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D110 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D111 3.13801 0.00000 -0.00000 0.00000 0.00000 3.13801 D112 -0.00222 0.00000 -0.00000 0.00000 -0.00000 -0.00222 D113 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D114 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D117 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D120 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D121 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D122 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.328804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751006 -1.717890 2.564711 2 9 0 -3.568993 -1.136229 1.734984 3 9 0 -7.011165 -1.111539 -1.434087 4 8 0 -0.872855 0.284367 -1.260943 5 7 0 -2.126657 2.041246 0.724836 6 7 0 1.549204 -1.019199 0.232249 7 7 0 -1.818829 2.740847 -0.389667 8 7 0 -3.479235 3.763358 0.741521 9 7 0 8.655385 0.942092 -1.668790 10 6 0 -1.560499 -0.211999 -0.139702 11 6 0 -0.887461 -1.564361 0.258227 12 6 0 -1.435338 0.802077 1.022184 13 6 0 -3.037914 -0.458882 -0.475620 14 6 0 -0.806243 -2.517902 -0.937029 15 6 0 0.477590 -1.385501 0.868391 16 6 0 -3.968926 -0.904545 0.464201 17 6 0 -3.519237 -0.247349 -1.769996 18 6 0 2.651307 -0.970693 1.057269 19 6 0 -5.304496 -1.131179 0.174334 20 6 0 -4.851247 -0.460911 -2.112329 21 6 0 -3.117561 2.662625 1.383031 22 6 0 2.403740 -1.319070 2.362871 23 6 0 -5.722952 -0.899780 -1.127781 24 6 0 3.947354 -0.565846 0.493272 25 6 0 -2.660248 3.761312 -0.336096 26 6 0 5.116540 -0.541504 1.269705 27 6 0 4.027002 -0.191470 -0.856702 28 6 0 6.327437 -0.154944 0.719761 29 6 0 5.232962 0.196786 -1.418443 30 6 0 6.393147 0.217675 -0.631501 31 6 0 7.639990 0.616905 -1.203320 32 1 0 -1.528571 -2.012036 1.023591 33 1 0 -0.376912 1.026114 1.177581 34 1 0 -1.856322 0.404376 1.945405 35 1 0 -0.152235 -2.106356 -1.707159 36 1 0 -1.797655 -2.681914 -1.366926 37 1 0 -0.405882 -3.483762 -0.618067 38 1 0 -1.069501 1.239927 -1.319507 39 1 0 -2.815160 0.087504 -2.523270 40 1 0 -5.989613 -1.475619 0.939718 41 1 0 -5.211318 -0.293245 -3.121103 42 1 0 -3.531303 2.288447 2.309144 43 1 0 3.086901 -1.363088 3.198967 44 1 0 -2.673936 4.525964 -1.100766 45 1 0 5.087962 -0.829038 2.315402 46 1 0 3.125134 -0.209204 -1.457965 47 1 0 7.224540 -0.140558 1.329391 48 1 0 5.282658 0.484807 -2.463202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437248 0.000000 3 F 8.752678 4.678908 0.000000 4 O 4.613197 4.273504 6.297411 0.000000 5 N 5.079094 3.632779 6.201567 2.932911 0.000000 6 N 2.562356 5.335527 8.721533 3.129741 4.808422 7 N 5.934033 4.754886 6.549202 2.772776 1.351413 8 N 7.159821 5.000097 6.400970 4.786070 2.189843 9 N 9.352927 12.858480 15.802319 9.559618 11.099100 10 C 3.863239 2.898741 5.674008 1.405851 2.478926 11 C 2.833375 3.091071 6.369359 2.392882 3.841059 12 C 3.675558 2.969444 6.386317 2.407713 1.449785 13 C 5.018429 2.372260 4.139004 2.420048 2.919268 14 C 3.915001 4.084295 6.381691 2.821714 5.029028 15 C 1.750069 4.145836 7.839511 3.024273 4.306426 16 C 5.229860 1.352226 3.591875 3.738354 3.484189 17 C 6.259964 3.616278 3.612924 2.746852 3.660756 18 C 2.538076 6.259300 9.979482 4.401022 5.657847 19 C 6.536608 2.334015 2.345234 4.868597 4.523936 20 C 7.405400 4.111210 2.355541 4.136170 4.661940 21 C 5.962474 3.841739 6.110698 4.205404 1.342097 22 C 1.712112 6.008429 10.153838 5.141898 5.873618 23 C 7.497729 3.590386 1.340955 4.994334 5.001516 24 C 3.979284 7.639545 11.140092 5.199475 6.613936 25 C 7.076227 5.394544 6.624255 4.017371 2.090197 26 C 4.703064 8.718294 12.438515 6.554318 7.709175 27 C 4.976763 8.081370 11.091485 4.939477 6.734523 28 C 6.078093 9.996645 13.545200 7.480667 8.734699 29 C 6.294397 9.444334 12.313839 6.108476 7.884141 30 C 6.767269 10.328482 13.493945 7.293519 8.817716 31 C 8.191912 11.719573 14.754563 8.519532 10.056536 32 H 2.767318 2.331617 6.075353 3.304925 4.108048 33 H 3.275040 3.895613 7.443365 2.596642 2.072939 34 H 3.418438 2.313219 6.347549 3.355932 2.059663 35 H 4.383563 4.946082 6.936077 2.536524 5.197648 36 H 4.783596 3.892124 5.445299 3.108908 5.176095 37 H 3.819263 4.588358 7.065628 3.850993 5.940553 38 H 5.210574 4.606897 6.391080 0.977341 2.437013 39 H 6.470281 4.494276 4.497831 2.324816 3.852446 40 H 6.937957 2.570416 2.609804 5.841376 5.228475 41 H 8.361065 5.195136 2.599053 4.755638 5.454927 42 H 5.869772 3.472677 6.138496 4.881517 2.131706 43 H 2.446338 6.818770 11.113029 6.187453 6.700149 44 H 8.009474 6.395548 7.120681 4.610932 3.131479 45 H 4.434117 8.681826 12.669939 7.039975 7.925853 46 H 4.908619 7.474331 10.176411 4.033155 6.116408 47 H 6.776476 10.846945 14.533923 8.512238 9.621363 48 H 7.118121 9.929967 12.439674 6.275025 8.214867 6 7 8 9 10 6 N 0.000000 7 N 5.086097 0.000000 8 N 6.958262 2.254343 0.000000 9 N 7.613043 10.704244 12.689293 0.000000 10 C 3.234219 2.974646 4.501285 10.393956 0.000000 11 C 2.497041 4.452194 5.944363 10.052941 1.562117 12 C 3.584486 2.428831 3.609081 10.444311 1.547254 13 C 4.675113 3.425175 4.416277 11.837213 1.535104 14 C 3.026790 5.383250 7.029697 10.100963 2.553786 15 C 1.298927 4.887024 6.494868 8.873067 2.558743 16 C 5.524193 4.317510 4.701704 12.935724 2.577759 17 C 5.503983 3.704863 4.732344 12.233006 2.548678 18 C 1.377549 5.987593 7.752063 6.865792 4.443835 19 C 6.854860 5.240283 5.254500 14.232844 3.867948 20 C 6.839189 4.734383 5.279330 13.586547 3.844767 21 C 6.054654 2.198928 1.324370 12.283163 3.606470 22 C 2.315104 6.472209 7.941615 7.774973 4.817019 23 C 7.399202 5.388984 5.502128 14.505921 4.333053 24 C 2.454544 6.705421 8.599875 5.395734 5.555386 25 C 6.394982 1.323708 1.353515 11.737445 4.127375 26 C 3.745716 7.850266 9.627988 4.833139 6.832119 27 C 2.830271 6.556702 8.633572 4.833878 5.633354 28 C 4.880175 8.716541 10.560510 3.511127 7.934826 29 C 4.215860 7.566927 9.658585 3.511571 6.924840 30 C 5.073431 8.594267 10.579271 2.592001 7.980412 31 C 6.468026 9.728433 11.718350 1.163373 9.298783 32 H 3.329362 4.967036 6.102444 10.940236 2.143456 33 H 2.964268 2.734173 4.160175 9.470549 2.160796 34 H 4.069285 3.303493 3.919941 11.128680 2.194334 35 H 2.799662 5.292325 7.177639 9.320337 2.833499 36 H 4.064904 5.510157 6.986758 11.067547 2.768177 37 H 3.258752 6.387045 7.988411 10.138973 3.502342 38 H 3.790675 1.918034 4.052451 9.735713 1.934195 39 H 5.278764 3.547558 4.961024 11.534030 2.710216 40 H 7.585684 6.077935 5.812758 15.070687 4.730638 41 H 7.581335 5.308054 5.863105 13.997169 4.714216 42 H 6.408242 3.228129 2.153025 12.889996 4.016609 43 H 3.359195 7.333946 8.685253 7.747060 5.836955 44 H 7.096526 2.103214 2.150372 11.896231 4.961016 45 H 4.110778 8.231964 9.847033 5.633578 7.114092 46 H 2.448768 5.855496 8.014779 5.652752 4.867544 47 H 5.846808 9.645734 11.408635 3.494073 8.907314 48 H 4.844189 7.734364 9.888878 3.495066 7.260371 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530155 0.000000 14 C 1.531168 3.905962 3.071289 0.000000 15 C 1.505874 2.910059 3.876049 2.487993 0.000000 16 C 3.158039 3.105314 1.395946 3.816927 4.490679 17 C 3.574137 3.638708 1.397078 3.634499 4.922510 18 C 3.676111 4.454729 5.914299 4.280857 2.220987 19 C 4.439018 4.407575 2.451902 4.836570 5.829144 20 C 4.748551 4.805075 2.442744 4.687707 6.175441 21 C 4.909780 2.534112 3.633832 6.128845 5.438501 22 C 3.914295 4.586418 6.197464 4.757157 2.438839 23 C 5.073919 5.089430 2.798059 5.179645 6.532025 24 C 4.942440 5.578919 7.052954 5.334133 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147073 26 C 6.173925 6.692801 8.339550 6.622325 4.732149 27 C 5.223011 5.861272 7.080238 5.364607 4.123103 28 C 7.365747 7.827389 9.446222 7.695318 5.979721 29 C 6.585776 7.126659 8.350222 6.638773 5.508794 30 C 7.548147 8.022554 9.456581 7.707656 6.309807 31 C 8.922525 9.346054 10.756602 9.013145 7.720206 32 H 1.094174 2.815657 2.634015 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149211 2.577141 34 H 2.767885 1.089831 2.828911 4.236839 3.132214 35 H 2.167270 4.189827 3.543727 1.090961 2.747685 36 H 2.172211 4.239967 2.697136 1.092981 3.442974 37 H 2.164234 4.703043 4.012204 1.093120 2.718967 38 H 3.222797 2.410200 2.733633 3.786407 3.751435 39 H 3.765821 3.871016 2.130968 3.652403 4.951294 40 H 5.148229 5.092752 3.427750 5.610335 6.468224 41 H 5.633058 5.711793 3.427784 5.396662 7.033688 42 H 5.102968 2.873783 3.942862 6.408165 5.625378 43 H 4.948133 5.465983 7.199551 5.796261 3.498655 44 H 6.490794 4.461880 5.037060 7.289111 6.982486 45 H 6.362260 6.847364 8.599806 6.940622 4.864053 46 H 4.569758 5.288831 6.245838 4.588811 3.715521 47 H 8.305370 8.716445 10.424843 8.676515 6.876317 48 H 7.048095 7.574962 8.606564 6.958462 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647074 6.825853 0.000000 19 C 1.385328 2.783653 8.006256 0.000000 20 C 2.759313 1.391780 8.160548 2.425597 0.000000 21 C 3.780711 4.309393 6.825464 4.542751 4.997968 22 C 6.662407 7.301427 1.373774 8.015105 8.567304 23 C 2.368762 2.386308 8.654922 1.387139 1.386293 24 C 7.923576 7.808572 1.470283 9.274592 9.176903 25 C 4.911552 4.343189 7.248859 5.584717 5.077662 26 C 9.128326 9.159855 2.511315 10.495025 10.526226 27 C 8.135609 7.601510 2.482541 9.435198 8.970647 28 C 10.326776 10.156988 3.780646 11.685563 11.535915 29 C 9.456851 8.770510 3.762592 10.739575 10.129429 30 C 10.480100 9.988382 4.273819 11.802696 11.361766 31 C 11.826342 11.206980 5.702428 13.134438 12.570560 32 H 2.737661 3.857590 4.307774 3.969226 4.824952 33 H 4.139918 4.492674 3.629301 5.471883 5.749298 34 H 2.893154 4.122407 4.795656 4.169476 5.116982 35 H 4.552613 3.846630 4.097760 5.571067 4.995235 36 H 3.350595 3.008890 5.347734 4.132578 3.848754 37 H 4.529784 4.636193 4.297519 5.491718 5.579580 38 H 4.023313 2.901058 4.937643 5.078277 4.221732 39 H 3.352659 1.084100 6.619841 3.867694 2.148321 40 H 2.153002 3.867034 8.656458 1.083437 3.411818 41 H 3.843387 2.165810 8.929647 3.401576 1.084153 42 H 3.713560 4.803101 7.100271 4.404029 5.371279 43 H 7.581155 8.341254 2.220493 8.922877 9.593643 44 H 5.797978 4.893558 7.951639 6.367809 5.534696 45 H 9.244451 9.545298 2.745952 10.615020 10.887066 46 H 7.382676 6.651803 2.670351 8.635572 8.007135 47 H 11.252818 11.182412 4.655924 12.621103 12.560760 48 H 9.802643 8.859455 4.629925 11.029771 10.183984 21 22 23 24 25 21 C 0.000000 22 C 6.877409 0.000000 23 C 5.077693 8.854580 0.000000 24 C 7.818421 2.538797 9.810919 0.000000 25 C 2.090848 7.664117 5.633179 7.941823 0.000000 26 C 8.836272 3.026368 11.107244 1.403722 9.031680 27 C 8.012930 3.777845 9.779406 1.403186 7.785552 28 C 9.878593 4.410260 12.213929 2.425888 9.860546 29 C 9.146576 4.959905 11.014490 2.426736 8.728121 30 C 10.024454 5.219503 12.177637 2.803734 9.726694 31 C 11.251626 6.624502 13.448950 4.232361 10.804364 32 H 4.950408 4.211526 4.843381 5.688450 6.038293 33 H 3.198677 3.825811 6.132202 4.658529 3.871195 34 H 2.647013 4.614399 5.108437 6.060748 4.137700 35 H 6.409806 4.870110 5.729257 4.901193 6.526827 36 H 6.153740 5.781043 4.317539 6.398688 6.581933 37 H 7.009684 4.633127 5.933633 5.357236 7.592942 38 H 3.677272 5.672018 5.125399 5.631679 3.139261 39 H 4.688485 7.286271 3.373036 7.433571 4.278388 40 H 5.056706 8.514591 2.162696 9.988509 6.335442 41 H 5.779984 9.440096 2.145456 9.849837 5.541089 42 H 1.081146 6.945632 5.174995 8.208208 3.150454 43 H 7.615730 1.080602 9.825930 2.949027 8.472654 44 H 3.136572 8.481982 6.223819 8.503468 1.081481 45 H 8.966138 2.728998 11.346205 2.165737 9.388104 46 H 7.435718 4.043637 8.881134 2.147222 7.105929 47 H 10.715398 5.069228 13.200441 3.408799 10.756740 48 H 9.492106 5.901959 11.172460 3.409934 8.851543 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810326 6.141202 8.078240 7.520689 8.394317 33 H 5.713486 5.001528 6.822961 6.236812 7.054081 34 H 7.069092 6.543725 8.293910 7.849619 8.644596 35 H 6.250637 4.675050 7.189165 5.864143 7.028526 36 H 7.703199 6.355256 8.761105 7.597312 8.719960 37 H 6.535879 5.526898 7.629443 6.781121 7.741293 38 H 6.938632 5.313890 7.798651 6.388973 7.563693 39 H 8.814429 7.047727 9.703767 8.124337 9.401523 40 H 11.150251 10.257131 12.389604 11.588963 12.596377 41 H 11.225216 9.512331 12.161999 10.593497 11.879510 42 H 9.158288 8.561573 10.280615 9.751015 10.556050 43 H 2.918302 4.324919 4.255249 5.325341 5.301185 44 H 9.591135 8.198556 10.307761 9.020075 10.049555 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159779 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372984 3.252750 0.000000 34 H 10.006976 2.606954 1.778978 0.000000 35 H 8.269750 3.059443 4.264337 4.748570 0.000000 36 H 9.998906 2.497142 4.716196 4.527711 1.776072 37 H 9.049533 2.474156 4.854294 4.877784 1.774177 38 H 8.732519 4.034367 2.600163 3.460764 3.491312 39 H 10.551430 4.317824 4.530159 4.581358 3.545451 40 H 13.954832 4.493959 6.149606 4.650794 6.440401 41 H 13.025451 5.804770 6.602338 6.116550 5.557061 42 H 11.829169 4.915051 3.581075 2.547074 6.845661 43 H 6.635595 5.143537 4.668221 5.397295 5.925750 44 H 11.030337 6.969232 4.766145 5.189907 7.121401 45 H 4.580939 6.844470 5.882267 7.062668 6.728462 46 H 4.596871 5.573625 4.553728 6.064182 3.795053 47 H 2.675999 8.956165 7.691960 9.118030 8.215948 48 H 2.676148 8.048900 6.751226 8.390907 6.068261 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989148 4.821374 0.000000 39 H 3.168931 4.710451 2.413390 0.000000 40 H 4.934396 6.134931 6.056880 4.951040 0.000000 41 H 4.520616 6.287829 4.769803 2.498790 4.300467 42 H 6.420554 7.187156 4.508544 5.358100 4.699661 43 H 6.815099 5.591649 6.668431 8.347606 9.354142 44 H 7.265825 8.338631 3.663345 4.662981 7.153760 45 H 8.025236 6.770164 7.443623 9.311934 11.181379 46 H 5.509667 4.888377 4.440058 6.042350 9.509537 47 H 9.753390 8.555287 8.815526 10.755955 13.287139 48 H 7.833312 7.177295 6.498320 8.107781 11.936802 41 42 43 44 45 41 H 0.000000 42 H 6.243009 0.000000 43 H 10.485623 7.610920 0.000000 44 H 5.809031 4.167619 9.292787 0.000000 45 H 11.658380 9.165722 2.251697 10.029622 0.000000 46 H 8.501148 8.045963 4.797908 7.495240 4.298277 47 H 13.209117 11.070146 4.702122 11.209903 2.451772 48 H 10.543327 10.184022 6.347931 9.027434 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740241 0.0623681 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5498404295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2589 159. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3307 2881. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 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 0.000000540 -0.000003220 -0.000002224 2 9 0.000000368 -0.000002431 -0.000000704 3 9 -0.000000194 0.000001395 -0.000000080 4 8 -0.000000251 0.000001547 0.000000639 5 7 0.000000078 -0.000001038 0.000002946 6 7 -0.000000004 -0.000000260 -0.000001438 7 7 -0.000000286 0.000000404 0.000003976 8 7 -0.000000150 -0.000001071 0.000005456 9 7 -0.000000365 0.000002571 -0.000000172 10 6 -0.000000003 0.000000075 0.000000117 11 6 0.000000176 -0.000000412 -0.000001677 12 6 0.000000129 -0.000001400 0.000001391 13 6 -0.000000039 0.000000415 0.000000039 14 6 -0.000000018 0.000001126 -0.000002926 15 6 0.000000209 -0.000001096 -0.000001757 16 6 0.000000199 -0.000000833 -0.000000302 17 6 -0.000000329 0.000002024 0.000000386 18 6 0.000000284 -0.000001204 -0.000001571 19 6 0.000000038 -0.000000564 -0.000000391 20 6 -0.000000297 0.000002389 0.000000379 21 6 0.000000091 -0.000002005 0.000004074 22 6 0.000000464 -0.000002895 -0.000001943 23 6 -0.000000153 0.000001091 -0.000000094 24 6 0.000000122 -0.000000426 -0.000001270 25 6 -0.000000179 0.000000152 0.000005333 26 6 0.000000279 -0.000001340 -0.000001453 27 6 -0.000000142 0.000001290 -0.000000822 28 6 0.000000131 -0.000000573 -0.000001201 29 6 -0.000000227 0.000002078 -0.000000551 30 6 -0.000000149 0.000001117 -0.000000668 31 6 -0.000000206 0.000001951 -0.000000448 32 1 0.000000282 -0.000001406 -0.000002176 33 1 0.000000129 -0.000001547 0.000001481 34 1 0.000000307 -0.000002606 0.000000964 35 1 -0.000000180 0.000002128 -0.000002532 36 1 -0.000000089 0.000001605 -0.000002978 37 1 0.000000088 0.000000737 -0.000004236 38 1 -0.000000292 0.000001575 0.000001875 39 1 -0.000000459 0.000003016 0.000000730 40 1 0.000000238 -0.000001563 -0.000000705 41 1 -0.000000521 0.000003637 0.000000667 42 1 0.000000239 -0.000003174 0.000003676 43 1 0.000000648 -0.000003907 -0.000002130 44 1 -0.000000456 0.000001226 0.000006332 45 1 0.000000434 -0.000002675 -0.000001813 46 1 -0.000000259 0.000002002 -0.000000700 47 1 0.000000227 -0.000001302 -0.000001319 48 1 -0.000000454 0.000003396 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000018 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 64 DE= 5.73D-11 DEPred=-3.33D-12 R=-1.72D+01 Trust test=-1.72D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00014 0.00217 0.00266 0.00330 0.00494 Eigenvalues --- 0.00546 0.00989 0.01232 0.01410 0.01493 Eigenvalues --- 0.01801 0.01890 0.01918 0.02049 0.02065 Eigenvalues --- 0.02125 0.02133 0.02159 0.02171 0.02175 Eigenvalues --- 0.02186 0.02191 0.02202 0.02208 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02438 Eigenvalues --- 0.02488 0.02508 0.02936 0.03835 0.04755 Eigenvalues --- 0.04852 0.04912 0.05481 0.05589 0.05679 Eigenvalues --- 0.05849 0.06006 0.06100 0.06562 0.06799 Eigenvalues --- 0.07255 0.08004 0.08837 0.09347 0.12398 Eigenvalues --- 0.14131 0.14622 0.15059 0.15912 0.16002 Eigenvalues --- 0.16005 0.16006 0.16010 0.16015 0.16039 Eigenvalues --- 0.16064 0.16103 0.16422 0.16755 0.17433 Eigenvalues --- 0.18201 0.18537 0.19877 0.20724 0.21927 Eigenvalues --- 0.22469 0.22752 0.23094 0.23664 0.24047 Eigenvalues --- 0.24199 0.24455 0.24877 0.24963 0.25034 Eigenvalues --- 0.25615 0.25854 0.26091 0.26322 0.26884 Eigenvalues --- 0.27909 0.28441 0.29342 0.30064 0.31685 Eigenvalues --- 0.32287 0.32977 0.33432 0.34445 0.34500 Eigenvalues --- 0.34535 0.34554 0.34805 0.34913 0.35181 Eigenvalues --- 0.35397 0.35402 0.35457 0.35484 0.35523 Eigenvalues --- 0.35540 0.35612 0.35896 0.36073 0.36221 Eigenvalues --- 0.37607 0.41326 0.41938 0.42229 0.42469 Eigenvalues --- 0.42854 0.43540 0.44332 0.45839 0.46169 Eigenvalues --- 0.46552 0.47027 0.47221 0.47577 0.47677 Eigenvalues --- 0.47804 0.48669 0.49685 0.51855 0.52508 Eigenvalues --- 0.53284 0.55291 0.56102 0.57104 0.61085 Eigenvalues --- 0.62911 0.65364 1.25558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.71418318D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85020 0.14980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 0.00000 0.00000 0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 -0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 -0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 -0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 -0.00000 -0.00000 -0.00000 2.73970 R9 2.53619 0.00000 0.00000 0.00000 0.00000 2.53620 R10 2.45462 -0.00000 -0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 -0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 -0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 -0.00000 -0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 0.00000 0.00000 0.00000 2.06769 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 0.00000 -0.00000 -0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 -0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 -0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 0.00000 -0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 -0.00000 -0.00000 0.00000 0.00000 2.61721 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61891 0.00000 0.00000 0.00000 0.00000 2.61891 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65173 -0.00000 -0.00000 -0.00000 -0.00000 2.65173 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64949 -0.00000 -0.00000 -0.00000 -0.00000 2.64949 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69972 0.00000 0.00000 0.00000 0.00000 2.69972 A1 1.56310 0.00000 0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 0.00000 0.00000 0.00000 1.86981 A3 2.09787 0.00000 -0.00000 -0.00000 -0.00000 2.09787 A4 1.91022 0.00000 0.00000 0.00000 0.00000 1.91022 A5 2.27472 -0.00000 -0.00000 0.00000 0.00000 2.27472 A6 1.95698 0.00000 0.00000 0.00000 0.00000 1.95698 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79174 -0.00000 -0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 0.00000 -0.00000 -0.00000 -0.00000 1.87348 A10 1.90492 0.00000 -0.00000 0.00000 0.00000 1.90492 A11 1.93158 0.00000 0.00000 0.00000 0.00000 1.93158 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90834 -0.00000 0.00000 0.00000 0.00000 1.90834 A14 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A15 1.94243 0.00000 0.00000 0.00000 0.00000 1.94243 A16 1.97246 0.00000 -0.00000 -0.00000 -0.00000 1.97246 A17 1.85453 -0.00000 -0.00000 0.00000 0.00000 1.85453 A18 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A19 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A20 1.87162 0.00000 0.00000 0.00000 0.00000 1.87162 A21 1.94723 -0.00000 -0.00000 -0.00000 -0.00000 1.94723 A22 1.89202 0.00000 -0.00000 -0.00000 -0.00000 1.89202 A23 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A24 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A25 1.94520 -0.00000 -0.00000 0.00000 0.00000 1.94520 A26 1.90544 -0.00000 -0.00000 -0.00000 -0.00000 1.90544 A27 2.14826 -0.00000 -0.00000 -0.00000 -0.00000 2.14826 A28 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A29 2.02898 0.00000 0.00000 0.00000 0.00000 2.02898 A30 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A31 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A32 1.91974 0.00000 0.00000 0.00000 0.00000 1.91974 A33 1.89940 -0.00000 -0.00000 -0.00000 -0.00000 1.89940 A34 1.89624 -0.00000 -0.00000 -0.00000 -0.00000 1.89624 A35 1.89062 -0.00000 -0.00000 -0.00000 -0.00000 1.89062 A36 1.98163 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.165595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717876 2.564715 2 9 0 -3.568995 -1.136235 1.734981 3 9 0 -7.011161 -1.111545 -1.434099 4 8 0 -0.872853 0.284374 -1.260937 5 7 0 -2.126665 2.041247 0.724842 6 7 0 1.549206 -1.019197 0.232249 7 7 0 -1.818833 2.740852 -0.389658 8 7 0 -3.479249 3.763354 0.741524 9 7 0 8.655390 0.942073 -1.668800 10 6 0 -1.560500 -0.211996 -0.139698 11 6 0 -0.887460 -1.564357 0.258231 12 6 0 -1.435344 0.802079 1.022190 13 6 0 -3.037913 -0.458881 -0.475620 14 6 0 -0.806241 -2.517898 -0.937026 15 6 0 0.477592 -1.385495 0.868394 16 6 0 -3.968927 -0.904549 0.464197 17 6 0 -3.519234 -0.247345 -1.769996 18 6 0 2.651309 -0.970688 1.057269 19 6 0 -5.304495 -1.131185 0.174327 20 6 0 -4.851243 -0.460909 -2.112333 21 6 0 -3.117574 2.662621 1.383033 22 6 0 2.403742 -1.319059 2.362874 23 6 0 -5.722948 -0.899784 -1.127789 24 6 0 3.947356 -0.565845 0.493271 25 6 0 -2.660255 3.761314 -0.336089 26 6 0 5.116543 -0.541503 1.269702 27 6 0 4.027005 -0.191474 -0.856704 28 6 0 6.327440 -0.154949 0.719757 29 6 0 5.232966 0.196777 -1.418448 30 6 0 6.393151 0.217666 -0.631507 31 6 0 7.639994 0.616890 -1.203327 32 1 0 -1.528569 -2.012033 1.023595 33 1 0 -0.376919 1.026118 1.177591 34 1 0 -1.856330 0.404376 1.945409 35 1 0 -0.152234 -2.106350 -1.707156 36 1 0 -1.797652 -2.681912 -1.366922 37 1 0 -0.405878 -3.483756 -0.618064 38 1 0 -1.069500 1.239934 -1.319499 39 1 0 -2.815155 0.087511 -2.523268 40 1 0 -5.989613 -1.475630 0.939708 41 1 0 -5.211312 -0.293242 -3.121107 42 1 0 -3.531320 2.288439 2.309143 43 1 0 3.086903 -1.363073 3.198969 44 1 0 -2.673942 4.525967 -1.100758 45 1 0 5.087964 -0.829034 2.315401 46 1 0 3.125136 -0.209208 -1.457967 47 1 0 7.224544 -0.140563 1.329386 48 1 0 5.282662 0.484795 -2.463208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437251 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613192 4.273504 6.297411 0.000000 5 N 5.079089 3.632780 6.201566 2.932910 0.000000 6 N 2.562356 5.335530 8.721532 3.129740 4.808429 7 N 5.934026 4.754889 6.549205 2.772776 1.351413 8 N 7.159817 5.000099 6.400967 4.786068 2.189843 9 N 9.352927 12.858487 15.802318 9.559621 11.099118 10 C 3.863237 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675554 2.969445 6.386317 2.407713 1.449785 13 C 5.018429 2.372260 4.139004 2.420048 2.919267 14 C 3.915004 4.084290 6.381688 2.821716 5.029028 15 C 1.750069 4.145838 7.839511 3.024270 4.306427 16 C 5.229862 1.352226 3.591875 3.738354 3.484190 17 C 6.259964 3.616278 3.612924 2.746852 3.660754 18 C 2.538076 6.259304 9.979483 4.401020 5.657852 19 C 6.536611 2.334015 2.345234 4.868597 4.523937 20 C 7.405401 4.111210 2.355541 4.136170 4.661939 21 C 5.962471 3.841739 6.110694 4.205402 1.342097 22 C 1.712112 6.008433 10.153840 5.141894 5.873618 23 C 7.497731 3.590386 1.340955 4.994334 5.001516 24 C 3.979284 7.639550 11.140091 5.199475 6.613946 25 C 7.076221 5.394546 6.624255 4.017370 2.090197 26 C 4.703064 8.718300 12.438516 6.554317 7.709184 27 C 4.976763 8.081375 11.091484 4.939478 6.734536 28 C 6.078093 9.996652 13.545200 7.480667 8.734712 29 C 6.294397 9.444340 12.313837 6.108479 7.884156 30 C 6.767269 10.328488 13.493944 7.293521 8.817731 31 C 8.191912 11.719580 14.754562 8.519534 10.056553 32 H 2.767318 2.331616 6.075356 3.304925 4.108047 33 H 3.275032 3.895613 7.443365 2.596643 2.072939 34 H 3.418436 2.313220 6.347549 3.355932 2.059663 35 H 4.383565 4.946078 6.936071 2.536525 5.197648 36 H 4.783598 3.892117 5.445295 3.108912 5.176094 37 H 3.819267 4.588354 7.065625 3.850994 5.940553 38 H 5.210567 4.606898 6.391081 0.977341 2.437012 39 H 6.470280 4.494276 4.497831 2.324816 3.852444 40 H 6.937961 2.570416 2.609804 5.841376 5.228476 41 H 8.361065 5.195136 2.599053 4.755638 5.454925 42 H 5.869771 3.472675 6.138488 4.881515 2.131706 43 H 2.446338 6.818775 11.113032 6.187448 6.700148 44 H 8.009467 6.395551 7.120683 4.610932 3.131479 45 H 4.434116 8.681832 12.669940 7.039973 7.925860 46 H 4.908619 7.474336 10.176409 4.033158 6.116422 47 H 6.776476 10.846951 14.533923 8.512237 9.621375 48 H 7.118122 9.929973 12.439672 6.275029 8.214884 6 7 8 9 10 6 N 0.000000 7 N 5.086101 0.000000 8 N 6.958269 2.254343 0.000000 9 N 7.613043 10.704259 12.689316 0.000000 10 C 3.234221 2.974647 4.501284 10.393961 0.000000 11 C 2.497041 4.452195 5.944362 10.052941 1.562117 12 C 3.584493 2.428831 3.609081 10.444326 1.547254 13 C 4.675114 3.425176 4.416275 11.837216 1.535104 14 C 3.026787 5.383252 7.029696 10.100958 2.553786 15 C 1.298927 4.887023 6.494869 8.873067 2.558743 16 C 5.524195 4.317513 4.701703 12.935728 2.577759 17 C 5.503982 3.704864 4.732339 12.233006 2.548678 18 C 1.377549 5.987595 7.752069 6.865792 4.443836 19 C 6.854861 5.240286 5.254498 14.232847 3.867949 20 C 6.839188 4.734384 5.279324 13.586545 3.844767 21 C 6.054661 2.198928 1.324370 12.283186 3.606468 22 C 2.315104 6.472205 7.941616 7.774973 4.817019 23 C 7.399202 5.388987 5.502124 14.505921 4.333053 24 C 2.454544 6.705426 8.599887 5.395734 5.555388 25 C 6.394987 1.323708 1.353515 11.737465 4.127374 26 C 3.745716 7.850272 9.628001 4.833139 6.832121 27 C 2.830271 6.556713 8.633587 4.833878 5.633358 28 C 4.880175 8.716549 10.560526 3.511127 7.934829 29 C 4.215861 7.566940 9.658604 3.511571 6.924844 30 C 5.073431 8.594279 10.579290 2.592001 7.980416 31 C 6.468026 9.728447 11.718372 1.163373 9.298788 32 H 3.329362 4.967036 6.102442 10.940236 2.143456 33 H 2.964277 2.734172 4.160176 9.470566 2.160796 34 H 4.069293 3.303493 3.919941 11.128696 2.194334 35 H 2.799659 5.292326 7.177637 9.320332 2.833498 36 H 4.064902 5.510159 6.986756 11.067542 2.768177 37 H 3.258748 6.387046 7.988410 10.138963 3.502342 38 H 3.790675 1.918035 4.052450 9.735719 1.934195 39 H 5.278762 3.547558 4.961018 11.534028 2.710216 40 H 7.585685 6.077939 5.812758 15.070691 4.730638 41 H 7.581333 5.308055 5.863099 13.997165 4.714216 42 H 6.408251 3.228129 2.153025 12.890021 4.016607 43 H 3.359195 7.333941 8.685254 7.747059 5.836954 44 H 7.096529 2.103214 2.150372 11.896249 4.961016 45 H 4.110778 8.231967 9.847043 5.633578 7.114093 46 H 2.448769 5.855507 8.014793 5.652752 4.867548 47 H 5.846808 9.645741 11.408651 3.494072 8.907317 48 H 4.844189 7.734379 9.888899 3.495066 7.260377 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910061 3.876049 2.487992 0.000000 16 C 3.158038 3.105314 1.395945 3.816923 4.490680 17 C 3.574137 3.638707 1.397078 3.634498 4.922510 18 C 3.676111 4.454735 5.914300 4.280856 2.220988 19 C 4.439018 4.407575 2.451902 4.836566 5.829145 20 C 4.748552 4.805074 2.442744 4.687706 6.175441 21 C 4.909779 2.534112 3.633829 6.128843 5.438503 22 C 3.914295 4.586419 6.197464 4.757157 2.438840 23 C 5.073919 5.089429 2.798059 5.179642 6.532025 24 C 4.942440 5.578928 7.052955 5.334130 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147072 26 C 6.173925 6.692809 8.339552 6.622322 4.732149 27 C 5.223011 5.861283 7.080239 5.364603 4.123104 28 C 7.365746 7.827400 9.446224 7.695315 5.979721 29 C 6.585776 7.126672 8.350224 6.638768 5.508794 30 C 7.548147 8.022567 9.456584 7.707651 6.309807 31 C 8.922526 9.346068 10.756605 9.013140 7.720206 32 H 1.094174 2.815656 2.634017 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149213 2.577143 34 H 2.767885 1.089831 2.828911 4.236839 3.132217 35 H 2.167270 4.189828 3.543724 1.090961 2.747685 36 H 2.172211 4.239966 2.697134 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718966 38 H 3.222796 2.410200 2.733634 3.786409 3.751432 39 H 3.765822 3.871015 2.130968 3.652404 4.951293 40 H 5.148228 5.092752 3.427750 5.610330 6.468226 41 H 5.633059 5.711792 3.427783 5.396661 7.033687 42 H 5.102967 2.873783 3.942857 6.408162 5.625381 43 H 4.948133 5.465983 7.199551 5.796262 3.498655 44 H 6.490794 4.461880 5.037060 7.289111 6.982485 45 H 6.362259 6.847370 8.599807 6.940619 4.864053 46 H 4.569758 5.288843 6.245840 4.588807 3.715521 47 H 8.305369 8.716456 10.424845 8.676511 6.876316 48 H 7.048095 7.574976 8.606566 6.958457 6.138913 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825852 0.000000 19 C 1.385328 2.783653 8.006258 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780709 4.309388 6.825472 4.542748 4.997963 22 C 6.662409 7.301426 1.373774 8.015108 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923579 7.808571 1.470283 9.274594 9.176902 25 C 4.911553 4.343188 7.248862 5.584718 5.077661 26 C 9.128329 9.159854 2.511315 10.495028 10.526224 27 C 8.135612 7.601509 2.482541 9.435199 8.970645 28 C 10.326780 10.156988 3.780646 11.685566 11.535913 29 C 9.456854 8.770509 3.762592 10.739576 10.129427 30 C 10.480104 9.988381 4.273819 11.802698 11.361764 31 C 11.826346 11.206979 5.702428 13.134440 12.570559 32 H 2.737662 3.857592 4.307774 3.969228 4.824955 33 H 4.139918 4.492674 3.629308 5.471883 5.749297 34 H 2.893154 4.122406 4.795664 4.169476 5.116981 35 H 4.552609 3.846627 4.097759 5.571061 4.995230 36 H 3.350589 3.008891 5.347733 4.132572 3.848753 37 H 4.529781 4.636194 4.297516 5.491715 5.579580 38 H 4.023314 2.901059 4.937640 5.078278 4.221733 39 H 3.352659 1.084100 6.619839 3.867694 2.148321 40 H 2.153002 3.867034 8.656461 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713555 4.803095 7.100281 4.404023 5.371272 43 H 7.581158 8.341253 2.220493 8.922881 9.593643 44 H 5.797980 4.893557 7.951641 6.367811 5.534696 45 H 9.244454 9.545297 2.745951 10.615023 10.887065 46 H 7.382678 6.651802 2.670352 8.635573 8.007132 47 H 11.252822 11.182411 4.655924 12.621106 12.560759 48 H 9.802645 8.859454 4.629925 11.029772 10.183982 21 22 23 24 25 21 C 0.000000 22 C 6.877412 0.000000 23 C 5.077689 8.854581 0.000000 24 C 7.818434 2.538797 9.810919 0.000000 25 C 2.090848 7.664114 5.633179 7.941830 0.000000 26 C 8.836285 3.026368 11.107245 1.403722 9.031688 27 C 8.012945 3.777845 9.779405 1.403186 7.785565 28 C 9.878610 4.410260 12.213929 2.425888 9.860557 29 C 9.146595 4.959905 11.014489 2.426736 8.728136 30 C 10.024473 5.219503 12.177637 2.803734 9.726709 31 C 11.251647 6.624502 13.448949 4.232361 10.804381 32 H 4.950406 4.211526 4.843384 5.688450 6.038293 33 H 3.198678 3.825810 6.132202 4.658540 3.871195 34 H 2.647013 4.614403 5.108436 6.060759 4.137700 35 H 6.409805 4.870111 5.729252 4.901191 6.526827 36 H 6.153737 5.781043 4.317535 6.398686 6.581934 37 H 7.009682 4.633127 5.933631 5.357230 7.592942 38 H 3.677271 5.672012 5.125400 5.631680 3.139260 39 H 4.688479 7.286269 3.373036 7.433569 4.278384 40 H 5.056705 8.514595 2.162696 9.988512 6.335445 41 H 5.779978 9.440095 2.145456 9.849834 5.541086 42 H 1.081146 6.945638 5.174987 8.208223 3.150454 43 H 7.615732 1.080603 9.825932 2.949027 8.472650 44 H 3.136572 8.481978 6.223820 8.503474 1.081481 45 H 8.966149 2.728997 11.346206 2.165736 9.388109 46 H 7.435732 4.043637 8.881132 2.147222 7.105942 47 H 10.715415 5.069228 13.200442 3.408799 10.756751 48 H 9.492126 5.901959 11.172459 3.409933 8.851562 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810325 6.141202 8.078240 7.520689 8.394317 33 H 5.713497 5.001543 6.822973 6.236829 7.054096 34 H 7.069103 6.543738 8.293923 7.849633 8.644610 35 H 6.250635 4.675046 7.189162 5.864138 7.028522 36 H 7.703196 6.355252 8.761102 7.597308 8.719956 37 H 6.535873 5.526890 7.629436 6.781113 7.741285 38 H 6.938631 5.313894 7.798653 6.388978 7.563698 39 H 8.814427 7.047725 9.703765 8.124335 9.401521 40 H 11.150255 10.257133 12.389608 11.588965 12.596380 41 H 11.225213 9.512327 12.161996 10.593493 11.879507 42 H 9.158304 8.561590 10.280635 9.751035 10.556071 43 H 2.918302 4.324919 4.255249 5.325341 5.301184 44 H 9.591141 8.198567 10.307770 9.020089 10.049569 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.373001 3.252748 0.000000 34 H 10.006991 2.606952 1.778978 0.000000 35 H 8.269746 3.059444 4.264341 4.748570 0.000000 36 H 9.998901 2.497142 4.716197 4.527710 1.776072 37 H 9.049524 2.474157 4.854295 4.877784 1.774177 38 H 8.732524 4.034367 2.600162 3.460763 3.491314 39 H 10.551428 4.317826 4.530158 4.581356 3.545450 40 H 13.954836 4.493960 6.149606 4.650794 6.440395 41 H 13.025448 5.804773 6.602338 6.116548 5.557057 42 H 11.829192 4.915048 3.581076 2.547074 6.845659 43 H 6.635594 5.143538 4.668219 5.397299 5.925752 44 H 11.030353 6.969232 4.766144 5.189907 7.121401 45 H 4.580939 6.844469 5.882274 7.062677 6.728460 46 H 4.596871 5.573625 4.553744 6.064195 3.795049 47 H 2.675999 8.956165 7.691971 9.118043 8.215945 48 H 2.676148 8.048900 6.751244 8.390922 6.068256 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989152 4.821375 0.000000 39 H 3.168935 4.710454 2.413390 0.000000 40 H 4.934389 6.134927 6.056882 4.951040 0.000000 41 H 4.520617 6.287830 4.769804 2.498790 4.300467 42 H 6.420548 7.187153 4.508543 5.358094 4.699656 43 H 6.815099 5.591651 6.668424 8.347604 9.354147 44 H 7.265827 8.338632 3.663345 4.662978 7.153764 45 H 8.025234 6.770160 7.443621 9.311932 11.181383 46 H 5.509664 4.888370 4.440063 6.042348 9.509538 47 H 9.753387 8.555281 8.815527 10.755953 13.287144 48 H 7.833308 7.177285 6.498328 8.107779 11.936803 41 42 43 44 45 41 H 0.000000 42 H 6.243001 0.000000 43 H 10.485622 7.610927 0.000000 44 H 5.809030 4.167619 9.292781 0.000000 45 H 11.658378 9.165737 2.251697 10.029624 0.000000 46 H 8.501144 8.045978 4.797908 7.495251 4.298277 47 H 13.209114 11.070166 4.702121 11.209912 2.451773 48 H 10.543322 10.184043 6.347930 9.027452 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740242 0.0623680 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5496671594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2425 660. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000003231 -0.000002268 2 9 0.000000362 -0.000002427 -0.000000687 3 9 -0.000000191 0.000001396 -0.000000070 4 8 -0.000000255 0.000001533 0.000000631 5 7 0.000000090 -0.000001005 0.000002924 6 7 -0.000000059 -0.000000250 -0.000001471 7 7 -0.000000342 0.000000373 0.000003989 8 7 -0.000000166 -0.000001032 0.000005507 9 7 -0.000000335 0.000002589 -0.000000187 10 6 -0.000000008 0.000000045 0.000000156 11 6 0.000000175 -0.000000377 -0.000001669 12 6 0.000000127 -0.000001412 0.000001425 13 6 -0.000000058 0.000000427 -0.000000025 14 6 -0.000000016 0.000001125 -0.000002934 15 6 0.000000228 -0.000001111 -0.000001718 16 6 0.000000187 -0.000000828 -0.000000336 17 6 -0.000000305 0.000002007 0.000000434 18 6 0.000000284 -0.000001216 -0.000001540 19 6 0.000000043 -0.000000560 -0.000000376 20 6 -0.000000297 0.000002386 0.000000388 21 6 0.000000115 -0.000002059 0.000004113 22 6 0.000000445 -0.000002916 -0.000001903 23 6 -0.000000158 0.000001103 -0.000000099 24 6 0.000000122 -0.000000429 -0.000001282 25 6 -0.000000132 0.000000132 0.000005280 26 6 0.000000361 -0.000001331 -0.000001430 27 6 -0.000000120 0.000001320 -0.000000928 28 6 0.000000140 -0.000000546 -0.000001296 29 6 -0.000000134 0.000002082 -0.000000481 30 6 -0.000000082 0.000001151 -0.000000704 31 6 -0.000000410 0.000001880 -0.000000349 32 1 0.000000298 -0.000001404 -0.000002194 33 1 0.000000114 -0.000001535 0.000001487 34 1 0.000000320 -0.000002586 0.000000935 35 1 -0.000000183 0.000002124 -0.000002529 36 1 -0.000000083 0.000001604 -0.000002975 37 1 0.000000086 0.000000738 -0.000004238 38 1 -0.000000290 0.000001578 0.000001869 39 1 -0.000000458 0.000003001 0.000000725 40 1 0.000000235 -0.000001557 -0.000000706 41 1 -0.000000529 0.000003636 0.000000650 42 1 0.000000256 -0.000003149 0.000003658 43 1 0.000000640 -0.000003914 -0.000002127 44 1 -0.000000468 0.000001236 0.000006321 45 1 0.000000450 -0.000002679 -0.000001805 46 1 -0.000000269 0.000001996 -0.000000685 47 1 0.000000200 -0.000001310 -0.000001311 48 1 -0.000000479 0.000003397 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006321 RMS 0.000001712 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 0.000000030 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 65 DE= -2.55D-11 DEPred=-1.17D-12 R= 2.18D+01 Trust test= 2.18D+01 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00013 0.00224 0.00266 0.00342 0.00500 Eigenvalues --- 0.00538 0.00988 0.01212 0.01410 0.01491 Eigenvalues --- 0.01800 0.01889 0.01915 0.02048 0.02065 Eigenvalues --- 0.02125 0.02133 0.02159 0.02170 0.02175 Eigenvalues --- 0.02186 0.02191 0.02203 0.02208 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02285 0.02444 Eigenvalues --- 0.02491 0.02508 0.02933 0.03831 0.04760 Eigenvalues --- 0.04848 0.04908 0.05479 0.05592 0.05680 Eigenvalues --- 0.05846 0.06006 0.06093 0.06571 0.06795 Eigenvalues --- 0.07240 0.08031 0.08857 0.09350 0.12386 Eigenvalues --- 0.14283 0.14715 0.15111 0.15908 0.16001 Eigenvalues --- 0.16005 0.16006 0.16009 0.16019 0.16041 Eigenvalues --- 0.16062 0.16103 0.16423 0.16787 0.17427 Eigenvalues --- 0.18199 0.18481 0.19817 0.20844 0.21974 Eigenvalues --- 0.22473 0.22791 0.23127 0.23687 0.24092 Eigenvalues --- 0.24201 0.24450 0.24884 0.24964 0.25031 Eigenvalues --- 0.25633 0.25866 0.26127 0.26351 0.26889 Eigenvalues --- 0.27926 0.28425 0.29340 0.30158 0.31790 Eigenvalues --- 0.32299 0.33028 0.33358 0.34447 0.34503 Eigenvalues --- 0.34540 0.34560 0.34802 0.34932 0.35186 Eigenvalues --- 0.35400 0.35405 0.35454 0.35487 0.35522 Eigenvalues --- 0.35551 0.35616 0.35907 0.36083 0.36227 Eigenvalues --- 0.37610 0.41341 0.42029 0.42249 0.42582 Eigenvalues --- 0.43012 0.43504 0.44367 0.45865 0.46320 Eigenvalues --- 0.46563 0.47049 0.47229 0.47587 0.47757 Eigenvalues --- 0.47815 0.48659 0.49692 0.51779 0.52505 Eigenvalues --- 0.53298 0.55329 0.56158 0.57151 0.61148 Eigenvalues --- 0.62937 0.65517 1.25633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.85453944D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27775 0.72225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 -0.00000 0.00000 -0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 0.00000 -0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 -0.00000 0.00000 -0.00000 0.00000 2.73970 R9 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.170032D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717881 2.564715 2 9 0 -3.568995 -1.136233 1.734982 3 9 0 -7.011162 -1.111543 -1.434097 4 8 0 -0.872853 0.284371 -1.260938 5 7 0 -2.126662 2.041247 0.724840 6 7 0 1.549205 -1.019198 0.232250 7 7 0 -1.818831 2.740850 -0.389660 8 7 0 -3.479244 3.763355 0.741522 9 7 0 8.655388 0.942080 -1.668798 10 6 0 -1.560499 -0.211997 -0.139699 11 6 0 -0.887460 -1.564358 0.258231 12 6 0 -1.435343 0.802078 1.022189 13 6 0 -3.037913 -0.458881 -0.475620 14 6 0 -0.806242 -2.517900 -0.937026 15 6 0 0.477591 -1.385497 0.868394 16 6 0 -3.968927 -0.904548 0.464198 17 6 0 -3.519234 -0.247346 -1.769996 18 6 0 2.651308 -0.970689 1.057269 19 6 0 -5.304496 -1.131183 0.174328 20 6 0 -4.851243 -0.460909 -2.112333 21 6 0 -3.117570 2.662623 1.383032 22 6 0 2.403742 -1.319063 2.362873 23 6 0 -5.722949 -0.899782 -1.127788 24 6 0 3.947355 -0.565845 0.493271 25 6 0 -2.660252 3.761313 -0.336091 26 6 0 5.116542 -0.541504 1.269703 27 6 0 4.027003 -0.191472 -0.856703 28 6 0 6.327439 -0.154947 0.719757 29 6 0 5.232964 0.196781 -1.418446 30 6 0 6.393149 0.217669 -0.631506 31 6 0 7.639992 0.616895 -1.203326 32 1 0 -1.528570 -2.012033 1.023595 33 1 0 -0.376918 1.026116 1.177589 34 1 0 -1.856328 0.404376 1.945409 35 1 0 -0.152235 -2.106352 -1.707156 36 1 0 -1.797654 -2.681913 -1.366922 37 1 0 -0.405879 -3.483758 -0.618064 38 1 0 -1.069499 1.239932 -1.319500 39 1 0 -2.815155 0.087509 -2.523268 40 1 0 -5.989614 -1.475626 0.939710 41 1 0 -5.211312 -0.293243 -3.121107 42 1 0 -3.531316 2.288442 2.309143 43 1 0 3.086903 -1.363078 3.198969 44 1 0 -2.673939 4.525966 -1.100761 45 1 0 5.087964 -0.829036 2.315401 46 1 0 3.125134 -0.209206 -1.457966 47 1 0 7.224543 -0.140562 1.329386 48 1 0 5.282659 0.484800 -2.463206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437251 0.000000 3 F 8.752680 4.678908 0.000000 4 O 4.613194 4.273504 6.297411 0.000000 5 N 5.079091 3.632780 6.201566 2.932910 0.000000 6 N 2.562356 5.335530 8.721532 3.129739 4.808426 7 N 5.934028 4.754888 6.549204 2.772776 1.351413 8 N 7.159819 5.000099 6.400968 4.786068 2.189843 9 N 9.352927 12.858485 15.802317 9.559618 11.099111 10 C 3.863238 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675556 2.969445 6.386317 2.407713 1.449785 13 C 5.018430 2.372260 4.139004 2.420048 2.919267 14 C 3.915003 4.084291 6.381688 2.821715 5.029028 15 C 1.750069 4.145837 7.839511 3.024271 4.306427 16 C 5.229863 1.352226 3.591875 3.738354 3.484190 17 C 6.259965 3.616278 3.612924 2.746852 3.660754 18 C 2.538076 6.259303 9.979483 4.401020 5.657850 19 C 6.536611 2.334015 2.345235 4.868597 4.523937 20 C 7.405401 4.111210 2.355541 4.136170 4.661939 21 C 5.962473 3.841739 6.110695 4.205403 1.342097 22 C 1.712112 6.008433 10.153840 5.141895 5.873618 23 C 7.497731 3.590386 1.340955 4.994334 5.001516 24 C 3.979284 7.639550 11.140091 5.199474 6.613943 25 C 7.076223 5.394545 6.624255 4.017370 2.090197 26 C 4.703064 8.718299 12.438516 6.554316 7.709182 27 C 4.976763 8.081374 11.091483 4.939476 6.734531 28 C 6.078093 9.996650 13.545200 7.480666 8.734708 29 C 6.294397 9.444338 12.313836 6.108476 7.884150 30 C 6.767269 10.328486 13.493943 7.293519 8.817726 31 C 8.191912 11.719578 14.754561 8.519532 10.056547 32 H 2.767318 2.331616 6.075355 3.304925 4.108047 33 H 3.275035 3.895613 7.443365 2.596643 2.072939 34 H 3.418438 2.313220 6.347549 3.355932 2.059663 35 H 4.383564 4.946079 6.936071 2.536525 5.197648 36 H 4.783597 3.892118 5.445295 3.108912 5.176095 37 H 3.819265 4.588355 7.065626 3.850994 5.940553 38 H 5.210569 4.606898 6.391081 0.977341 2.437012 39 H 6.470280 4.494276 4.497831 2.324816 3.852444 40 H 6.937961 2.570416 2.609804 5.841376 5.228476 41 H 8.361066 5.195136 2.599053 4.755638 5.454926 42 H 5.869773 3.472676 6.138490 4.881516 2.131706 43 H 2.446338 6.818775 11.113032 6.187449 6.700149 44 H 8.009469 6.395550 7.120682 4.610932 3.131479 45 H 4.434117 8.681832 12.669940 7.039973 7.925859 46 H 4.908619 7.474334 10.176408 4.033155 6.116416 47 H 6.776476 10.846950 14.533923 8.512236 9.621372 48 H 7.118122 9.929971 12.439670 6.275026 8.214877 6 7 8 9 10 6 N 0.000000 7 N 5.086099 0.000000 8 N 6.958267 2.254343 0.000000 9 N 7.613043 10.704252 12.689308 0.000000 10 C 3.234220 2.974647 4.501284 10.393959 0.000000 11 C 2.497041 4.452194 5.944362 10.052941 1.562117 12 C 3.584491 2.428831 3.609081 10.444321 1.547254 13 C 4.675113 3.425176 4.416275 11.837214 1.535104 14 C 3.026788 5.383251 7.029696 10.100959 2.553786 15 C 1.298927 4.887023 6.494869 8.873067 2.558743 16 C 5.524194 4.317512 4.701704 12.935726 2.577759 17 C 5.503982 3.704864 4.732341 12.233004 2.548678 18 C 1.377549 5.987594 7.752067 6.865792 4.443835 19 C 6.854860 5.240285 5.254499 14.232845 3.867949 20 C 6.839188 4.734384 5.279326 13.586544 3.844767 21 C 6.054659 2.198928 1.324370 12.283179 3.606469 22 C 2.315104 6.472207 7.941617 7.774973 4.817019 23 C 7.399201 5.388986 5.502125 14.505920 4.333053 24 C 2.454544 6.705424 8.599883 5.395734 5.555387 25 C 6.394984 1.323708 1.353515 11.737457 4.127374 26 C 3.745716 7.850269 9.627997 4.833139 6.832120 27 C 2.830271 6.556708 8.633582 4.833878 5.633356 28 C 4.880175 8.716546 10.560521 3.511127 7.934828 29 C 4.215860 7.566934 9.658596 3.511571 6.924842 30 C 5.073431 8.594274 10.579283 2.592001 7.980414 31 C 6.468026 9.728441 11.718364 1.163373 9.298785 32 H 3.329362 4.967036 6.102443 10.940236 2.143456 33 H 2.964275 2.734173 4.160176 9.470561 2.160796 34 H 4.069291 3.303493 3.919941 11.128692 2.194334 35 H 2.799660 5.292326 7.177638 9.320334 2.833498 36 H 4.064903 5.510159 6.986757 11.067544 2.768177 37 H 3.258749 6.387046 7.988410 10.138967 3.502342 38 H 3.790674 1.918034 4.052450 9.735715 1.934195 39 H 5.278762 3.547558 4.961020 11.534027 2.710216 40 H 7.585685 6.077938 5.812759 15.070689 4.730638 41 H 7.581333 5.308055 5.863101 13.997163 4.714215 42 H 6.408249 3.228129 2.153025 12.890013 4.016607 43 H 3.359195 7.333943 8.685255 7.747060 5.836954 44 H 7.096527 2.103214 2.150372 11.896241 4.961016 45 H 4.110778 8.231966 9.847041 5.633578 7.114093 46 H 2.448769 5.855502 8.014787 5.652752 4.867546 47 H 5.846808 9.645738 11.408646 3.494072 8.907316 48 H 4.844189 7.734372 9.888890 3.495066 7.260374 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905962 3.071288 0.000000 15 C 1.505874 2.910061 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816924 4.490680 17 C 3.574137 3.638707 1.397078 3.634498 4.922510 18 C 3.676111 4.454734 5.914299 4.280856 2.220988 19 C 4.439018 4.407575 2.451902 4.836567 5.829145 20 C 4.748552 4.805074 2.442744 4.687706 6.175441 21 C 4.909780 2.534112 3.633830 6.128843 5.438502 22 C 3.914295 4.586420 6.197464 4.757157 2.438840 23 C 5.073919 5.089430 2.798059 5.179643 6.532025 24 C 4.942440 5.578925 7.052954 5.334131 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147072 26 C 6.173925 6.692807 8.339551 6.622323 4.732149 27 C 5.223011 5.861280 7.080238 5.364604 4.123104 28 C 7.365746 7.827397 9.446222 7.695316 5.979721 29 C 6.585776 7.126668 8.350222 6.638770 5.508794 30 C 7.548147 8.022563 9.456582 7.707653 6.309807 31 C 8.922525 9.346064 10.756603 9.013142 7.720206 32 H 1.094174 2.815656 2.634017 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149213 2.577142 34 H 2.767885 1.089831 2.828911 4.236839 3.132217 35 H 2.167270 4.189828 3.543724 1.090961 2.747685 36 H 2.172211 4.239966 2.697134 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718966 38 H 3.222796 2.410200 2.733633 3.786408 3.751433 39 H 3.765821 3.871015 2.130968 3.652404 4.951293 40 H 5.148228 5.092752 3.427750 5.610331 6.468226 41 H 5.633059 5.711792 3.427783 5.396661 7.033687 42 H 5.102967 2.873783 3.942858 6.408163 5.625381 43 H 4.948133 5.465984 7.199552 5.796261 3.498655 44 H 6.490794 4.461880 5.037060 7.289111 6.982485 45 H 6.362259 6.847369 8.599807 6.940620 4.864053 46 H 4.569758 5.288838 6.245838 4.588809 3.715521 47 H 8.305369 8.716453 10.424844 8.676512 6.876317 48 H 7.048095 7.574971 8.606564 6.958459 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647076 6.825852 0.000000 19 C 1.385328 2.783653 8.006258 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780710 4.309390 6.825470 4.542749 4.997964 22 C 6.662409 7.301427 1.373774 8.015108 8.567304 23 C 2.368762 2.386308 8.654922 1.387139 1.386293 24 C 7.923578 7.808571 1.470283 9.274593 9.176901 25 C 4.911553 4.343188 7.248860 5.584718 5.077661 26 C 9.128328 9.159854 2.511315 10.495027 10.526224 27 C 8.135610 7.601508 2.482541 9.435198 8.970644 28 C 10.326779 10.156987 3.780646 11.685565 11.535913 29 C 9.456853 8.770507 3.762592 10.739575 10.129425 30 C 10.480102 9.988380 4.273819 11.802697 11.361763 31 C 11.826344 11.206978 5.702428 13.134439 12.570557 32 H 2.737662 3.857592 4.307774 3.969228 4.824954 33 H 4.139918 4.492674 3.629306 5.471883 5.749297 34 H 2.893154 4.122406 4.795663 4.169476 5.116981 35 H 4.552609 3.846627 4.097759 5.571062 4.995231 36 H 3.350590 3.008891 5.347733 4.132573 3.848753 37 H 4.529782 4.636194 4.297517 5.491715 5.579580 38 H 4.023314 2.901059 4.937640 5.078278 4.221733 39 H 3.352659 1.084100 6.619839 3.867694 2.148321 40 H 2.153002 3.867034 8.656461 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713557 4.803097 7.100279 4.404025 5.371274 43 H 7.581158 8.341254 2.220493 8.922881 9.593643 44 H 5.797980 4.893558 7.951640 6.367811 5.534696 45 H 9.244454 9.545297 2.745952 10.615023 10.887065 46 H 7.382677 6.651800 2.670351 8.635571 8.007131 47 H 11.252821 11.182411 4.655924 12.621105 12.560758 48 H 9.802643 8.859452 4.629925 11.029770 10.183980 21 22 23 24 25 21 C 0.000000 22 C 6.877412 0.000000 23 C 5.077690 8.854581 0.000000 24 C 7.818430 2.538797 9.810919 0.000000 25 C 2.090848 7.664115 5.633179 7.941827 0.000000 26 C 8.836282 3.026368 11.107244 1.403722 9.031685 27 C 8.012940 3.777845 9.779404 1.403186 7.785559 28 C 9.878605 4.410260 12.213928 2.425888 9.860553 29 C 9.146588 4.959905 11.014488 2.426737 8.728129 30 C 10.024467 5.219503 12.177636 2.803734 9.726703 31 C 11.251640 6.624502 13.448948 4.232361 10.804374 32 H 4.950407 4.211526 4.843383 5.688450 6.038293 33 H 3.198677 3.825811 6.132202 4.658537 3.871195 34 H 2.647013 4.614403 5.108436 6.060757 4.137700 35 H 6.409805 4.870111 5.729252 4.901192 6.526827 36 H 6.153738 5.781043 4.317536 6.398687 6.581934 37 H 7.009683 4.633127 5.933631 5.357232 7.592942 38 H 3.677272 5.672013 5.125400 5.631678 3.139260 39 H 4.688480 7.286269 3.373036 7.433568 4.278385 40 H 5.056706 8.514595 2.162696 9.988511 6.335444 41 H 5.779979 9.440095 2.145456 9.849834 5.541087 42 H 1.081146 6.945638 5.174990 8.208219 3.150454 43 H 7.615732 1.080603 9.825932 2.949027 8.472652 44 H 3.136572 8.481979 6.223820 8.503471 1.081481 45 H 8.966147 2.728998 11.346206 2.165736 9.388108 46 H 7.435727 4.043637 8.881131 2.147222 7.105936 47 H 10.715411 5.069228 13.200441 3.408799 10.756747 48 H 9.492118 5.901959 11.172458 3.409934 8.851553 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810326 6.141202 8.078240 7.520689 8.394317 33 H 5.713494 5.001538 6.822970 6.236823 7.054092 34 H 7.069101 6.543734 8.293920 7.849629 8.644606 35 H 6.250635 4.675047 7.189163 5.864140 7.028524 36 H 7.703197 6.355254 8.761103 7.597310 8.719957 37 H 6.535875 5.526893 7.629438 6.781116 7.741287 38 H 6.938630 5.313891 7.798651 6.388974 7.563694 39 H 8.814426 7.047723 9.703764 8.124333 9.401520 40 H 11.150254 10.257132 12.389607 11.588964 12.596379 41 H 11.225213 9.512326 12.161996 10.593492 11.879506 42 H 9.158300 8.561585 10.280629 9.751028 10.556065 43 H 2.918302 4.324919 4.255249 5.325341 5.301185 44 H 9.591138 8.198561 10.307766 9.020082 10.049562 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397819 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158627 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372996 3.252748 0.000000 34 H 10.006987 2.606952 1.778978 0.000000 35 H 8.269747 3.059444 4.264340 4.748570 0.000000 36 H 9.998903 2.497142 4.716197 4.527710 1.776072 37 H 9.049527 2.474157 4.854295 4.877784 1.774177 38 H 8.732520 4.034367 2.600162 3.460763 3.491313 39 H 10.551427 4.317826 4.530159 4.581357 3.545450 40 H 13.954834 4.493960 6.149606 4.650794 6.440396 41 H 13.025446 5.804772 6.602338 6.116549 5.557057 42 H 11.829185 4.915049 3.581076 2.547074 6.845660 43 H 6.635595 5.143538 4.668220 5.397299 5.925751 44 H 11.030346 6.969232 4.766145 5.189907 7.121401 45 H 4.580939 6.844470 5.882273 7.062676 6.728460 46 H 4.596871 5.573625 4.553739 6.064191 3.795050 47 H 2.675999 8.956165 7.691968 9.118040 8.215946 48 H 2.676148 8.048900 6.751239 8.390917 6.068258 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989151 4.821375 0.000000 39 H 3.168935 4.710453 2.413390 0.000000 40 H 4.934390 6.134928 6.056882 4.951040 0.000000 41 H 4.520617 6.287829 4.769803 2.498790 4.300467 42 H 6.420550 7.187154 4.508543 5.358095 4.699658 43 H 6.815099 5.591650 6.668426 8.347604 9.354147 44 H 7.265827 8.338631 3.663344 4.662979 7.153763 45 H 8.025234 6.770161 7.443621 9.311932 11.181383 46 H 5.509665 4.888373 4.440059 6.042347 9.509537 47 H 9.753387 8.555283 8.815526 10.755952 13.287143 48 H 7.833309 7.177289 6.498323 8.107777 11.936802 41 42 43 44 45 41 H 0.000000 42 H 6.243003 0.000000 43 H 10.485622 7.610926 0.000000 44 H 5.809030 4.167619 9.292783 0.000000 45 H 11.658378 9.165734 2.251697 10.029623 0.000000 46 H 8.501143 8.045973 4.797908 7.495245 4.298277 47 H 13.209114 11.070161 4.702122 11.209908 2.451772 48 H 10.543321 10.184036 6.347931 9.027443 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740241 0.0623681 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5497376297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2530 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3651 226. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003233 -0.000002197 2 9 0.000000359 -0.000002431 -0.000000702 3 9 -0.000000181 0.000001395 -0.000000075 4 8 -0.000000235 0.000001524 0.000000629 5 7 0.000000038 -0.000001053 0.000003042 6 7 0.000000109 -0.000000232 -0.000001447 7 7 -0.000000245 0.000000377 0.000003932 8 7 -0.000000093 -0.000001147 0.000005486 9 7 -0.000000372 0.000002572 -0.000000174 10 6 -0.000000011 0.000000056 0.000000124 11 6 0.000000133 -0.000000395 -0.000001716 12 6 0.000000130 -0.000001404 0.000001389 13 6 -0.000000061 0.000000418 0.000000025 14 6 -0.000000024 0.000001111 -0.000002942 15 6 0.000000248 -0.000001106 -0.000001697 16 6 0.000000124 -0.000000843 -0.000000333 17 6 -0.000000296 0.000002020 0.000000420 18 6 0.000000233 -0.000001218 -0.000001578 19 6 0.000000091 -0.000000550 -0.000000392 20 6 -0.000000342 0.000002378 0.000000385 21 6 0.000000073 -0.000001978 0.000004057 22 6 0.000000482 -0.000002883 -0.000001975 23 6 -0.000000145 0.000001091 -0.000000057 24 6 0.000000116 -0.000000430 -0.000001276 25 6 -0.000000254 0.000000237 0.000005340 26 6 0.000000237 -0.000001345 -0.000001456 27 6 -0.000000157 0.000001288 -0.000000826 28 6 0.000000113 -0.000000603 -0.000001104 29 6 -0.000000316 0.000002065 -0.000000567 30 6 -0.000000163 0.000001124 -0.000000693 31 6 -0.000000114 0.000001978 -0.000000480 32 1 0.000000291 -0.000001411 -0.000002176 33 1 0.000000142 -0.000001536 0.000001488 34 1 0.000000310 -0.000002598 0.000000952 35 1 -0.000000178 0.000002134 -0.000002527 36 1 -0.000000086 0.000001607 -0.000002973 37 1 0.000000088 0.000000738 -0.000004232 38 1 -0.000000302 0.000001588 0.000001878 39 1 -0.000000443 0.000003016 0.000000718 40 1 0.000000245 -0.000001558 -0.000000717 41 1 -0.000000528 0.000003641 0.000000646 42 1 0.000000267 -0.000003150 0.000003628 43 1 0.000000622 -0.000003908 -0.000002147 44 1 -0.000000452 0.000001222 0.000006325 45 1 0.000000454 -0.000002670 -0.000001820 46 1 -0.000000236 0.000002002 -0.000000683 47 1 0.000000250 -0.000001301 -0.000001308 48 1 -0.000000450 0.000003404 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000011 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 66 Trust test= 0.00D+00 RLast= 6.02D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00223 0.00266 0.00332 0.00495 Eigenvalues --- 0.00547 0.00989 0.01232 0.01411 0.01492 Eigenvalues --- 0.01801 0.01892 0.01917 0.02049 0.02065 Eigenvalues --- 0.02125 0.02133 0.02160 0.02171 0.02175 Eigenvalues --- 0.02187 0.02191 0.02203 0.02208 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02438 Eigenvalues --- 0.02489 0.02509 0.02934 0.03832 0.04760 Eigenvalues --- 0.04852 0.04914 0.05482 0.05590 0.05679 Eigenvalues --- 0.05851 0.06016 0.06115 0.06579 0.06801 Eigenvalues --- 0.07269 0.08019 0.08840 0.09352 0.12398 Eigenvalues --- 0.14169 0.14668 0.15092 0.15915 0.16002 Eigenvalues --- 0.16005 0.16006 0.16010 0.16018 0.16041 Eigenvalues --- 0.16066 0.16104 0.16433 0.16770 0.17442 Eigenvalues --- 0.18222 0.18513 0.19872 0.20760 0.21945 Eigenvalues --- 0.22469 0.22774 0.23095 0.23669 0.24080 Eigenvalues --- 0.24217 0.24452 0.24885 0.24964 0.25034 Eigenvalues --- 0.25654 0.25860 0.26122 0.26342 0.26900 Eigenvalues --- 0.27944 0.28440 0.29367 0.30215 0.31717 Eigenvalues --- 0.32324 0.33000 0.33328 0.34447 0.34504 Eigenvalues --- 0.34541 0.34559 0.34807 0.34918 0.35190 Eigenvalues --- 0.35398 0.35403 0.35464 0.35484 0.35524 Eigenvalues --- 0.35540 0.35612 0.35900 0.36092 0.36221 Eigenvalues --- 0.37654 0.41354 0.41892 0.42339 0.42510 Eigenvalues --- 0.42859 0.43530 0.44341 0.45867 0.46196 Eigenvalues --- 0.46550 0.47052 0.47233 0.47581 0.47685 Eigenvalues --- 0.47815 0.48654 0.49701 0.51768 0.52504 Eigenvalues --- 0.53317 0.55296 0.56132 0.57138 0.61131 Eigenvalues --- 0.62886 0.65442 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-9.44080129D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87388 0.12612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 -0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 -0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 0.00000 -0.00000 0.00000 0.00000 2.73970 R9 2.53620 0.00000 -0.00000 0.00000 0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 -0.00000 -0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 -0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 -0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 -0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90093 0.00000 -0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R20 2.84569 0.00000 0.00000 -0.00000 0.00000 2.84569 R21 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 0.00000 0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 0.00000 -0.00000 0.00000 0.00000 2.63795 R25 2.64009 -0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 -0.00000 0.00000 0.00000 2.59606 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 0.00000 -0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 -0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 0.00000 -0.00000 0.00000 0.00000 2.65265 R41 2.65164 0.00000 -0.00000 0.00000 0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04370 R43 2.61721 -0.00000 0.00000 -0.00000 -0.00000 2.61721 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 0.00000 -0.00000 0.00000 0.00000 2.61891 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64949 0.00000 0.00000 0.00000 0.00000 2.64949 R50 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1.98163 0.00000 0.00000 0.00000 0.00000 1.98163 A37 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A38 2.19310 -0.00000 -0.00000 -0.00000 -0.00000 2.19309 A39 2.08306 0.00000 -0.00000 0.00000 0.00000 2.08306 A40 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 A41 2.15837 -0.00000 0.00000 -0.00000 -0.00000 2.15837 A42 2.13457 0.00000 -0.00000 0.00000 0.00000 2.13457 A43 2.05644 -0.00000 -0.00000 -0.00000 -0.00000 2.05644 A44 2.09215 0.00000 0.00000 -0.00000 0.00000 2.09215 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 A47 2.20588 0.00000 -0.00000 0.00000 0.00000 2.20588 A48 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A49 2.11045 0.00000 0.00000 0.00000 0.00000 2.11045 A50 2.12400 0.00000 -0.00000 0.00000 0.00000 2.12400 A51 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 A52 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A53 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A54 1.92718 -0.00000 0.00000 -0.00000 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0.00000 -0.72433 D7 1.39826 -0.00000 0.00000 -0.00000 -0.00000 1.39826 D8 3.11368 -0.00000 -0.00000 -0.00000 -0.00000 3.11368 D9 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D10 -0.98185 -0.00000 -0.00000 0.00000 -0.00000 -0.98185 D11 1.10510 0.00000 -0.00000 0.00000 -0.00000 1.10510 D12 -3.12001 -0.00000 -0.00000 0.00000 -0.00000 -3.12001 D13 2.12664 -0.00000 -0.00000 0.00000 -0.00000 2.12664 D14 -2.06959 -0.00000 -0.00000 0.00000 -0.00000 -2.06959 D15 -0.01152 -0.00000 -0.00000 0.00000 -0.00000 -0.01152 D16 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D17 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D18 -3.11510 0.00000 0.00000 -0.00000 0.00000 -3.11510 D19 0.03336 0.00000 0.00000 0.00000 0.00000 0.03336 D20 -0.00802 0.00000 0.00000 0.00000 0.00000 -0.00802 D21 -3.12015 0.00000 0.00000 -0.00000 -0.00000 -3.12015 D22 0.00511 -0.00000 -0.00000 -0.00000 -0.00000 0.00511 D23 -3.13609 -0.00000 -0.00000 -0.00000 -0.00000 -3.13609 D24 0.00587 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13945 D81 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D82 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D83 3.13227 -0.00000 -0.00000 -0.00000 -0.00000 3.13227 D84 -0.00793 -0.00000 -0.00000 -0.00000 -0.00000 -0.00793 D85 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D86 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D87 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D88 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D89 -3.10196 0.00000 0.00000 0.00000 0.00000 -3.10196 D90 0.04013 -0.00000 0.00000 0.00000 0.00000 0.04013 D91 0.04008 -0.00000 0.00000 0.00000 0.00000 0.04008 D92 -3.10102 -0.00000 -0.00000 0.00000 0.00000 -3.10102 D93 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D94 0.00168 0.00000 -0.00000 0.00000 0.00000 0.00168 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.13994 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14093 D115 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 D116 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D120 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D121 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D122 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.186173D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717878 2.564716 2 9 0 -3.568996 -1.136235 1.734981 3 9 0 -7.011161 -1.111544 -1.434099 4 8 0 -0.872853 0.284373 -1.260937 5 7 0 -2.126664 2.041247 0.724842 6 7 0 1.549205 -1.019197 0.232250 7 7 0 -1.818832 2.740851 -0.389659 8 7 0 -3.479247 3.763355 0.741523 9 7 0 8.655389 0.942075 -1.668800 10 6 0 -1.560499 -0.211996 -0.139698 11 6 0 -0.887460 -1.564357 0.258231 12 6 0 -1.435344 0.802079 1.022190 13 6 0 -3.037913 -0.458881 -0.475620 14 6 0 -0.806241 -2.517899 -0.937026 15 6 0 0.477591 -1.385496 0.868395 16 6 0 -3.968927 -0.904548 0.464197 17 6 0 -3.519233 -0.247345 -1.769996 18 6 0 2.651309 -0.970688 1.057270 19 6 0 -5.304496 -1.131185 0.174326 20 6 0 -4.851242 -0.460909 -2.112334 21 6 0 -3.117573 2.662622 1.383033 22 6 0 2.403742 -1.319060 2.362874 23 6 0 -5.722948 -0.899783 -1.127789 24 6 0 3.947356 -0.565845 0.493271 25 6 0 -2.660254 3.761314 -0.336089 26 6 0 5.116542 -0.541504 1.269702 27 6 0 4.027004 -0.191473 -0.856704 28 6 0 6.327440 -0.154948 0.719756 29 6 0 5.232964 0.196779 -1.418447 30 6 0 6.393150 0.217667 -0.631507 31 6 0 7.639993 0.616892 -1.203328 32 1 0 -1.528569 -2.012033 1.023595 33 1 0 -0.376919 1.026117 1.177591 34 1 0 -1.856330 0.404376 1.945409 35 1 0 -0.152234 -2.106351 -1.707156 36 1 0 -1.797653 -2.681912 -1.366922 37 1 0 -0.405878 -3.483757 -0.618063 38 1 0 -1.069499 1.239933 -1.319499 39 1 0 -2.815155 0.087510 -2.523268 40 1 0 -5.989614 -1.475629 0.939708 41 1 0 -5.211311 -0.293242 -3.121108 42 1 0 -3.531318 2.288440 2.309143 43 1 0 3.086903 -1.363075 3.198970 44 1 0 -2.673941 4.525967 -1.100759 45 1 0 5.087965 -0.829035 2.315400 46 1 0 3.125135 -0.209207 -1.457966 47 1 0 7.224543 -0.140563 1.329385 48 1 0 5.282660 0.484797 -2.463207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437251 0.000000 3 F 8.752681 4.678908 0.000000 4 O 4.613193 4.273504 6.297411 0.000000 5 N 5.079090 3.632780 6.201567 2.932910 0.000000 6 N 2.562356 5.335530 8.721532 3.129739 4.808428 7 N 5.934027 4.754888 6.549205 2.772776 1.351413 8 N 7.159818 5.000099 6.400968 4.786068 2.189843 9 N 9.352927 12.858487 15.802316 9.559619 11.099115 10 C 3.863237 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675555 2.969445 6.386317 2.407713 1.449785 13 C 5.018430 2.372260 4.139004 2.420048 2.919267 14 C 3.915003 4.084290 6.381688 2.821716 5.029028 15 C 1.750069 4.145838 7.839511 3.024270 4.306427 16 C 5.229863 1.352226 3.591875 3.738354 3.484190 17 C 6.259964 3.616278 3.612924 2.746852 3.660754 18 C 2.538076 6.259304 9.979483 4.401020 5.657851 19 C 6.536612 2.334015 2.345234 4.868597 4.523937 20 C 7.405401 4.111210 2.355541 4.136170 4.661939 21 C 5.962472 3.841739 6.110695 4.205403 1.342097 22 C 1.712112 6.008434 10.153840 5.141894 5.873618 23 C 7.497731 3.590386 1.340955 4.994334 5.001516 24 C 3.979284 7.639551 11.140091 5.199474 6.613945 25 C 7.076222 5.394546 6.624255 4.017370 2.090197 26 C 4.703064 8.718301 12.438516 6.554316 7.709183 27 C 4.976763 8.081375 11.091483 4.939476 6.734534 28 C 6.078093 9.996652 13.545200 7.480666 8.734710 29 C 6.294397 9.444339 12.313836 6.108477 7.884153 30 C 6.767269 10.328488 13.493943 7.293519 8.817729 31 C 8.191912 11.719580 14.754560 8.519533 10.056551 32 H 2.767318 2.331616 6.075356 3.304925 4.108047 33 H 3.275033 3.895613 7.443365 2.596643 2.072939 34 H 3.418437 2.313220 6.347549 3.355932 2.059663 35 H 4.383565 4.946078 6.936070 2.536525 5.197648 36 H 4.783597 3.892117 5.445294 3.108912 5.176095 37 H 3.819266 4.588354 7.065626 3.850994 5.940553 38 H 5.210568 4.606898 6.391081 0.977341 2.437012 39 H 6.470280 4.494276 4.497831 2.324816 3.852444 40 H 6.937962 2.570416 2.609804 5.841376 5.228476 41 H 8.361066 5.195136 2.599053 4.755638 5.454926 42 H 5.869772 3.472676 6.138490 4.881516 2.131706 43 H 2.446338 6.818776 11.113032 6.187448 6.700149 44 H 8.009468 6.395551 7.120682 4.610932 3.131479 45 H 4.434117 8.681833 12.669940 7.039972 7.925860 46 H 4.908619 7.474335 10.176407 4.033156 6.116419 47 H 6.776476 10.846952 14.533923 8.512236 9.621374 48 H 7.118122 9.929971 12.439670 6.275027 8.214881 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.958268 2.254343 0.000000 9 N 7.613043 10.704256 12.689312 0.000000 10 C 3.234221 2.974647 4.501284 10.393960 0.000000 11 C 2.497041 4.452194 5.944362 10.052941 1.562117 12 C 3.584492 2.428831 3.609081 10.444324 1.547254 13 C 4.675114 3.425176 4.416275 11.837215 1.535104 14 C 3.026787 5.383252 7.029696 10.100958 2.553786 15 C 1.298927 4.887023 6.494869 8.873067 2.558743 16 C 5.524195 4.317513 4.701704 12.935727 2.577759 17 C 5.503982 3.704864 4.732340 12.233004 2.548678 18 C 1.377549 5.987594 7.752069 6.865792 4.443835 19 C 6.854861 5.240285 5.254499 14.232846 3.867949 20 C 6.839188 4.734384 5.279326 13.586543 3.844767 21 C 6.054660 2.198928 1.324370 12.283183 3.606469 22 C 2.315104 6.472206 7.941617 7.774974 4.817019 23 C 7.399201 5.388986 5.502125 14.505919 4.333053 24 C 2.454544 6.705425 8.599885 5.395734 5.555387 25 C 6.394986 1.323708 1.353515 11.737461 4.127374 26 C 3.745716 7.850271 9.627999 4.833139 6.832121 27 C 2.830271 6.556710 8.633585 4.833878 5.633357 28 C 4.880175 8.716548 10.560524 3.511127 7.934828 29 C 4.215860 7.566937 9.658600 3.511571 6.924843 30 C 5.073431 8.594277 10.579287 2.592001 7.980415 31 C 6.468026 9.728445 11.718369 1.163373 9.298786 32 H 3.329362 4.967036 6.102443 10.940235 2.143456 33 H 2.964277 2.734173 4.160176 9.470564 2.160796 34 H 4.069293 3.303493 3.919941 11.128695 2.194334 35 H 2.799659 5.292326 7.177638 9.320332 2.833498 36 H 4.064902 5.510159 6.986757 11.067542 2.768177 37 H 3.258748 6.387046 7.988410 10.138964 3.502342 38 H 3.790674 1.918034 4.052450 9.735717 1.934195 39 H 5.278761 3.547557 4.961019 11.534026 2.710216 40 H 7.585685 6.077938 5.812759 15.070690 4.730638 41 H 7.581332 5.308055 5.863100 13.997163 4.714215 42 H 6.408250 3.228129 2.153025 12.890018 4.016607 43 H 3.359195 7.333942 8.685254 7.747060 5.836954 44 H 7.096529 2.103214 2.150372 11.896245 4.961016 45 H 4.110778 8.231967 9.847042 5.633578 7.114093 46 H 2.448769 5.855504 8.014790 5.652752 4.867546 47 H 5.846808 9.645740 11.408649 3.494073 8.907317 48 H 4.844189 7.734376 9.888895 3.495066 7.260375 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910061 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816923 4.490680 17 C 3.574137 3.638707 1.397078 3.634498 4.922510 18 C 3.676111 4.454735 5.914299 4.280856 2.220988 19 C 4.439018 4.407575 2.451902 4.836566 5.829145 20 C 4.748552 4.805074 2.442744 4.687706 6.175441 21 C 4.909780 2.534112 3.633830 6.128843 5.438503 22 C 3.914295 4.586420 6.197464 4.757157 2.438840 23 C 5.073919 5.089430 2.798059 5.179642 6.532025 24 C 4.942440 5.578927 7.052954 5.334130 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147072 26 C 6.173925 6.692809 8.339551 6.622322 4.732149 27 C 5.223011 5.861282 7.080238 5.364603 4.123103 28 C 7.365746 7.827399 9.446223 7.695315 5.979721 29 C 6.585776 7.126670 8.350223 6.638768 5.508794 30 C 7.548147 8.022565 9.456582 7.707651 6.309807 31 C 8.922525 9.346067 10.756603 9.013141 7.720206 32 H 1.094174 2.815656 2.634017 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149213 2.577143 34 H 2.767885 1.089831 2.828911 4.236839 3.132218 35 H 2.167270 4.189828 3.543723 1.090961 2.747685 36 H 2.172211 4.239966 2.697134 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718966 38 H 3.222796 2.410200 2.733633 3.786409 3.751432 39 H 3.765822 3.871015 2.130968 3.652404 4.951293 40 H 5.148228 5.092752 3.427750 5.610330 6.468226 41 H 5.633059 5.711792 3.427783 5.396661 7.033687 42 H 5.102967 2.873783 3.942858 6.408163 5.625382 43 H 4.948133 5.465983 7.199551 5.796261 3.498655 44 H 6.490794 4.461880 5.037060 7.289111 6.982485 45 H 6.362259 6.847370 8.599808 6.940619 4.864053 46 H 4.569757 5.288841 6.245838 4.588808 3.715521 47 H 8.305369 8.716455 10.424844 8.676511 6.876317 48 H 7.048095 7.574974 8.606564 6.958457 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825851 0.000000 19 C 1.385328 2.783653 8.006258 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780710 4.309389 6.825471 4.542749 4.997964 22 C 6.662410 7.301426 1.373774 8.015109 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923578 7.808570 1.470283 9.274594 9.176901 25 C 4.911553 4.343188 7.248861 5.584718 5.077661 26 C 9.128329 9.159854 2.511315 10.495028 10.526224 27 C 8.135611 7.601507 2.482541 9.435198 8.970644 28 C 10.326780 10.156987 3.780646 11.685566 11.535912 29 C 9.456853 8.770507 3.762592 10.739575 10.129425 30 C 10.480103 9.988380 4.273819 11.802698 11.361763 31 C 11.826345 11.206978 5.702428 13.134439 12.570557 32 H 2.737662 3.857592 4.307774 3.969228 4.824955 33 H 4.139918 4.492674 3.629307 5.471883 5.749297 34 H 2.893154 4.122406 4.795665 4.169476 5.116981 35 H 4.552608 3.846626 4.097759 5.571061 4.995230 36 H 3.350589 3.008891 5.347733 4.132572 3.848753 37 H 4.529781 4.636194 4.297516 5.491715 5.579580 38 H 4.023314 2.901059 4.937640 5.078278 4.221733 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656461 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713557 4.803096 7.100281 4.404025 5.371273 43 H 7.581158 8.341253 2.220493 8.922881 9.593643 44 H 5.797980 4.893558 7.951640 6.367811 5.534696 45 H 9.244454 9.545297 2.745952 10.615023 10.887065 46 H 7.382677 6.651800 2.670351 8.635571 8.007130 47 H 11.252822 11.182411 4.655924 12.621106 12.560758 48 H 9.802644 8.859452 4.629925 11.029771 10.183979 21 22 23 24 25 21 C 0.000000 22 C 6.877412 0.000000 23 C 5.077690 8.854582 0.000000 24 C 7.818433 2.538797 9.810919 0.000000 25 C 2.090848 7.664115 5.633179 7.941829 0.000000 26 C 8.836284 3.026368 11.107245 1.403722 9.031687 27 C 8.012943 3.777845 9.779404 1.403186 7.785562 28 C 9.878608 4.410260 12.213928 2.425888 9.860556 29 C 9.146592 4.959905 11.014488 2.426737 8.728133 30 C 10.024471 5.219504 12.177636 2.803734 9.726706 31 C 11.251644 6.624502 13.448948 4.232361 10.804378 32 H 4.950406 4.211526 4.843384 5.688450 6.038293 33 H 3.198677 3.825811 6.132202 4.658539 3.871195 34 H 2.647013 4.614404 5.108436 6.060759 4.137700 35 H 6.409805 4.870111 5.729251 4.901191 6.526827 36 H 6.153738 5.781043 4.317535 6.398686 6.581934 37 H 7.009683 4.633127 5.933631 5.357231 7.592942 38 H 3.677271 5.672012 5.125400 5.631679 3.139260 39 H 4.688480 7.286268 3.373036 7.433568 4.278385 40 H 5.056706 8.514595 2.162696 9.988512 6.335444 41 H 5.779979 9.440095 2.145456 9.849833 5.541087 42 H 1.081146 6.945638 5.174989 8.208222 3.150454 43 H 7.615732 1.080603 9.825933 2.949027 8.472651 44 H 3.136572 8.481978 6.223820 8.503472 1.081481 45 H 8.966149 2.728998 11.346206 2.165736 9.388109 46 H 7.435729 4.043637 8.881131 2.147222 7.105938 47 H 10.715414 5.069229 13.200441 3.408799 10.756750 48 H 9.492122 5.901959 11.172457 3.409934 8.851557 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810326 6.141202 8.078240 7.520689 8.394317 33 H 5.713496 5.001541 6.822973 6.236827 7.054095 34 H 7.069103 6.543736 8.293923 7.849632 8.644609 35 H 6.250635 4.675046 7.189162 5.864139 7.028522 36 H 7.703196 6.355253 8.761102 7.597309 8.719956 37 H 6.535874 5.526891 7.629436 6.781114 7.741285 38 H 6.938631 5.313892 7.798652 6.388976 7.563696 39 H 8.814426 7.047723 9.703764 8.124333 9.401519 40 H 11.150255 10.257133 12.389608 11.588964 12.596380 41 H 11.225213 9.512325 12.161995 10.593491 11.879505 42 H 9.158303 8.561588 10.280633 9.751032 10.556069 43 H 2.918302 4.324919 4.255249 5.325341 5.301185 44 H 9.591140 8.198564 10.307769 9.020085 10.049566 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372999 3.252748 0.000000 34 H 10.006990 2.606952 1.778978 0.000000 35 H 8.269746 3.059443 4.264341 4.748570 0.000000 36 H 9.998902 2.497141 4.716197 4.527710 1.776072 37 H 9.049525 2.474157 4.854295 4.877784 1.774177 38 H 8.732522 4.034367 2.600162 3.460763 3.491314 39 H 10.551426 4.317826 4.530159 4.581357 3.545449 40 H 13.954835 4.493961 6.149606 4.650794 6.440395 41 H 13.025446 5.804773 6.602338 6.116548 5.557057 42 H 11.829189 4.915049 3.581076 2.547074 6.845659 43 H 6.635595 5.143538 4.668219 5.397300 5.925752 44 H 11.030350 6.969232 4.766145 5.189907 7.121401 45 H 4.580939 6.844470 5.882274 7.062678 6.728460 46 H 4.596871 5.573625 4.553742 6.064193 3.795049 47 H 2.675999 8.956165 7.691971 9.118043 8.215945 48 H 2.676148 8.048900 6.751242 8.390920 6.068256 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989152 4.821375 0.000000 39 H 3.168935 4.710453 2.413390 0.000000 40 H 4.934389 6.134927 6.056882 4.951040 0.000000 41 H 4.520617 6.287829 4.769803 2.498790 4.300467 42 H 6.420549 7.187154 4.508543 5.358095 4.699658 43 H 6.815099 5.591650 6.668425 8.347604 9.354148 44 H 7.265827 8.338631 3.663345 4.662978 7.153764 45 H 8.025234 6.770160 7.443621 9.311931 11.181384 46 H 5.509664 4.888371 4.440060 6.042346 9.509537 47 H 9.753387 8.555281 8.815526 10.755952 13.287144 48 H 7.833308 7.177286 6.498325 8.107776 11.936802 41 42 43 44 45 41 H 0.000000 42 H 6.243003 0.000000 43 H 10.485622 7.610927 0.000000 44 H 5.809030 4.167619 9.292782 0.000000 45 H 11.658378 9.165737 2.251697 10.029624 0.000000 46 H 8.501143 8.045975 4.797908 7.495248 4.298277 47 H 13.209113 11.070165 4.702122 11.209910 2.451773 48 H 10.543320 10.184040 6.347931 9.027447 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740241 0.0623681 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5496862625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2435 763. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 1 cycles NFock= 1 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 0.000000543 -0.000003282 -0.000002134 2 9 0.000000358 -0.000002400 -0.000000774 3 9 -0.000000210 0.000001415 -0.000000079 4 8 -0.000000216 0.000001493 0.000000609 5 7 -0.000000096 -0.000001098 0.000003246 6 7 0.000000254 -0.000000143 -0.000001422 7 7 -0.000000158 0.000000265 0.000003812 8 7 0.000000031 -0.000001267 0.000005524 9 7 -0.000000291 0.000002655 -0.000000190 10 6 -0.000000035 0.000000067 0.000000092 11 6 0.000000069 -0.000000399 -0.000001761 12 6 0.000000119 -0.000001386 0.000001354 13 6 -0.000000089 0.000000365 0.000000164 14 6 -0.000000027 0.000001103 -0.000002946 15 6 0.000000227 -0.000001119 -0.000001695 16 6 0.000000058 -0.000000860 -0.000000335 17 6 -0.000000248 0.000002012 0.000000413 18 6 0.000000197 -0.000001223 -0.000001577 19 6 0.000000185 -0.000000497 -0.000000400 20 6 -0.000000411 0.000002365 0.000000332 21 6 0.000000112 -0.000001861 0.000003963 22 6 0.000000504 -0.000002889 -0.000002058 23 6 -0.000000122 0.000001059 0.000000059 24 6 0.000000096 -0.000000441 -0.000001292 25 6 -0.000000436 0.000000395 0.000005395 26 6 0.000000170 -0.000001375 -0.000001473 27 6 -0.000000109 0.000001282 -0.000000785 28 6 0.000000145 -0.000000575 -0.000001169 29 6 -0.000000270 0.000002079 -0.000000512 30 6 -0.000000082 0.000001174 -0.000000790 31 6 -0.000000377 0.000001856 -0.000000366 32 1 0.000000284 -0.000001413 -0.000002156 33 1 0.000000179 -0.000001545 0.000001482 34 1 0.000000312 -0.000002600 0.000000960 35 1 -0.000000168 0.000002138 -0.000002530 36 1 -0.000000088 0.000001614 -0.000002969 37 1 0.000000087 0.000000736 -0.000004223 38 1 -0.000000309 0.000001606 0.000001876 39 1 -0.000000422 0.000003016 0.000000685 40 1 0.000000252 -0.000001538 -0.000000733 41 1 -0.000000526 0.000003640 0.000000630 42 1 0.000000301 -0.000003137 0.000003594 43 1 0.000000604 -0.000003919 -0.000002161 44 1 -0.000000433 0.000001202 0.000006313 45 1 0.000000465 -0.000002677 -0.000001823 46 1 -0.000000224 0.000002002 -0.000000681 47 1 0.000000248 -0.000001301 -0.000001300 48 1 -0.000000455 0.000003407 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006313 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000053 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 67 Trust test= 0.00D+00 RLast= 3.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00011 0.00234 0.00262 0.00360 0.00507 Eigenvalues --- 0.00539 0.00990 0.01222 0.01414 0.01490 Eigenvalues --- 0.01802 0.01890 0.01917 0.02044 0.02063 Eigenvalues --- 0.02125 0.02133 0.02158 0.02170 0.02176 Eigenvalues --- 0.02188 0.02190 0.02204 0.02209 0.02231 Eigenvalues --- 0.02237 0.02260 0.02268 0.02289 0.02444 Eigenvalues --- 0.02504 0.02515 0.02945 0.03835 0.04748 Eigenvalues --- 0.04848 0.04884 0.05475 0.05591 0.05681 Eigenvalues --- 0.05847 0.06017 0.06100 0.06586 0.06792 Eigenvalues --- 0.07214 0.08035 0.08886 0.09353 0.12345 Eigenvalues --- 0.14194 0.14838 0.14961 0.15909 0.16002 Eigenvalues --- 0.16005 0.16007 0.16011 0.16017 0.16043 Eigenvalues --- 0.16072 0.16104 0.16416 0.16817 0.17514 Eigenvalues --- 0.18191 0.18471 0.19721 0.21127 0.22042 Eigenvalues --- 0.22506 0.22777 0.23144 0.23647 0.24121 Eigenvalues --- 0.24228 0.24444 0.24903 0.24963 0.25029 Eigenvalues --- 0.25662 0.25865 0.26114 0.26323 0.26907 Eigenvalues --- 0.27911 0.28427 0.29364 0.30226 0.31808 Eigenvalues --- 0.32276 0.33047 0.33744 0.34450 0.34505 Eigenvalues --- 0.34547 0.34564 0.34805 0.34983 0.35198 Eigenvalues --- 0.35396 0.35403 0.35458 0.35487 0.35525 Eigenvalues --- 0.35542 0.35620 0.35907 0.36081 0.36292 Eigenvalues --- 0.37651 0.41374 0.41959 0.42341 0.42766 Eigenvalues --- 0.42925 0.43507 0.44340 0.45845 0.46447 Eigenvalues --- 0.46565 0.47120 0.47231 0.47581 0.47650 Eigenvalues --- 0.47817 0.48651 0.49713 0.51668 0.52654 Eigenvalues --- 0.53318 0.55395 0.56279 0.57244 0.61129 Eigenvalues --- 0.63150 0.65626 1.25524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.83197010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04628 0.95372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 0.00000 0.00000 -0.00000 0.00000 3.30715 R2 3.23542 -0.00000 -0.00000 -0.00000 -0.00000 3.23542 R3 2.55534 -0.00000 -0.00000 -0.00000 -0.00000 2.55534 R4 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R5 2.65667 0.00000 0.00000 -0.00000 -0.00000 2.65667 R6 1.84691 0.00000 0.00000 -0.00000 -0.00000 1.84691 R7 2.55380 0.00000 0.00000 -0.00000 0.00000 2.55380 R8 2.73970 0.00000 -0.00000 0.00000 0.00000 2.73970 R9 2.53620 -0.00000 -0.00000 0.00000 -0.00000 2.53620 R10 2.45462 0.00000 0.00000 0.00000 0.00000 2.45462 R11 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 0.00000 0.00000 -0.00000 0.00000 2.50145 R13 2.50270 -0.00000 -0.00000 0.00000 -0.00000 2.50270 R14 2.55777 -0.00000 -0.00000 0.00000 -0.00000 2.55777 R15 2.19846 0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90093 -0.00000 -0.00000 0.00000 -0.00000 2.90093 R19 2.89349 -0.00000 -0.00000 -0.00000 -0.00000 2.89349 R20 2.84569 0.00000 -0.00000 0.00000 0.00000 2.84569 R21 2.06769 0.00000 0.00000 -0.00000 0.00000 2.06769 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R24 2.63795 -0.00000 -0.00000 0.00000 -0.00000 2.63795 R25 2.64009 0.00000 0.00000 -0.00000 0.00000 2.64009 R26 2.06162 0.00000 0.00000 -0.00000 0.00000 2.06162 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06570 0.00000 0.00000 -0.00000 0.00000 2.06570 R29 2.61789 -0.00000 -0.00000 -0.00000 -0.00000 2.61789 R30 2.63008 0.00000 0.00000 -0.00000 0.00000 2.63008 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59606 -0.00000 -0.00000 -0.00000 -0.00000 2.59606 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 -0.00000 -0.00000 -0.00000 -0.00000 2.62131 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R40 2.65265 -0.00000 -0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 -0.00000 -0.00000 -0.00000 -0.00000 2.65164 R42 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R43 2.61721 0.00000 0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 -0.00000 -0.00000 0.00000 0.00000 2.61891 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.65173 -0.00000 -0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64949 -0.00000 -0.00000 0.00000 0.00000 2.64949 R50 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69972 -0.00000 -0.00000 0.00000 0.00000 2.69972 A1 1.56310 -0.00000 0.00000 -0.00000 -0.00000 1.56310 A2 1.86981 -0.00000 0.00000 -0.00000 0.00000 1.86981 A3 2.09787 -0.00000 -0.00000 0.00000 -0.00000 2.09787 A4 1.91022 -0.00000 -0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 0.00000 0.00000 -0.00000 0.00000 2.27472 A6 1.95698 -0.00000 0.00000 -0.00000 -0.00000 1.95698 A7 1.79356 -0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79174 0.00000 0.00000 -0.00000 0.00000 1.79174 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90492 -0.00000 0.00000 -0.00000 0.00000 1.90492 A11 1.93158 0.00000 0.00000 -0.00000 0.00000 1.93158 A12 1.91905 0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90834 0.00000 -0.00000 0.00000 -0.00000 1.90834 A14 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A15 1.94243 -0.00000 -0.00000 0.00000 0.00000 1.94243 A16 1.97246 -0.00000 -0.00000 0.00000 0.00000 1.97246 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A19 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A20 1.87162 -0.00000 -0.00000 0.00000 -0.00000 1.87162 A21 1.94723 0.00000 0.00000 -0.00000 -0.00000 1.94723 A22 1.89202 0.00000 0.00000 -0.00000 -0.00000 1.89202 A23 1.87701 -0.00000 0.00000 -0.00000 0.00000 1.87701 A24 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A25 1.94520 0.00000 0.00000 -0.00000 -0.00000 1.94520 A26 1.90544 0.00000 0.00000 -0.00000 -0.00000 1.90544 A27 2.14826 -0.00000 0.00000 -0.00000 -0.00000 2.14826 A28 2.10594 0.00000 -0.00000 0.00000 0.00000 2.10594 A29 2.02898 0.00000 -0.00000 -0.00000 -0.00000 2.02898 A30 1.92616 -0.00000 0.00000 -0.00000 0.00000 1.92616 A31 1.93090 -0.00000 -0.00000 0.00000 -0.00000 1.93090 A32 1.91974 -0.00000 -0.00000 -0.00000 -0.00000 1.91974 A33 1.89940 0.00000 -0.00000 0.00000 0.00000 1.89940 A34 1.89624 0.00000 0.00000 -0.00000 0.00000 1.89624 A35 1.89062 0.00000 0.00000 -0.00000 0.00000 1.89062 A36 1.98163 0.00000 -0.00000 0.00000 0.00000 1.98163 A37 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0.00000 -0.00000 2.14410 A56 2.21189 -0.00000 0.00000 -0.00000 0.00000 2.21189 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10549 -0.00000 -0.00000 -0.00000 -0.00000 2.10549 A59 2.25459 -0.00000 0.00000 0.00000 0.00000 2.25459 A60 2.06904 -0.00000 0.00000 -0.00000 0.00000 2.06904 A61 2.08499 -0.00000 -0.00000 0.00000 -0.00000 2.08499 A62 2.12915 0.00000 -0.00000 0.00000 0.00000 2.12915 A63 2.12564 -0.00000 -0.00000 0.00000 0.00000 2.12564 A64 2.08582 0.00000 0.00000 -0.00000 -0.00000 2.08582 A65 2.07173 0.00000 -0.00000 0.00000 -0.00000 2.07173 A66 2.00205 -0.00000 -0.00000 -0.00000 -0.00000 2.00205 A67 2.12292 -0.00000 -0.00000 0.00000 -0.00000 2.12292 A68 2.15821 0.00000 0.00000 -0.00000 0.00000 2.15821 A69 2.10998 0.00000 -0.00000 0.00000 0.00000 2.10998 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07116 -0.00000 -0.00000 -0.00000 -0.00000 2.07116 A72 2.11076 0.00000 0.00000 0.00000 0.00000 2.11076 A73 2.07375 -0.00000 -0.00000 0.00000 0.00000 2.07375 A74 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0.00000 -0.00000 0.00000 -3.13945 D81 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 D82 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D83 3.13227 0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00793 -0.00000 0.00000 -0.00000 0.00000 -0.00793 D85 0.00020 -0.00000 -0.00000 0.00000 -0.00000 0.00020 D86 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D87 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D88 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D89 -3.10196 -0.00000 -0.00000 0.00000 -0.00000 -3.10196 D90 0.04013 0.00000 -0.00000 0.00000 -0.00000 0.04013 D91 0.04008 0.00000 -0.00000 0.00000 -0.00000 0.04008 D92 -3.10102 0.00000 -0.00000 0.00000 -0.00000 -3.10102 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D94 0.00168 0.00000 -0.00000 0.00000 -0.00000 0.00168 D95 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D96 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00230 -0.00000 -0.00000 0.00000 -0.00000 -0.00230 D99 -0.00212 -0.00000 -0.00000 0.00000 -0.00000 -0.00212 D100 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D101 -3.13983 0.00000 0.00000 -0.00000 0.00000 -3.13983 D102 0.00463 0.00000 0.00000 -0.00000 0.00000 0.00463 D103 0.00127 0.00000 0.00000 -0.00000 0.00000 0.00127 D104 -3.13746 -0.00000 -0.00000 0.00000 -0.00000 -3.13746 D105 3.14021 -0.00000 -0.00000 0.00000 -0.00000 3.14021 D106 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D107 -0.00090 -0.00000 -0.00000 0.00000 -0.00000 -0.00090 D108 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D109 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D110 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D111 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13801 D112 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00222 D113 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D114 -3.14093 0.00000 0.00000 -0.00000 0.00000 -3.14093 D115 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 -0.00000 0.00000 -0.00000 -0.00067 D117 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D120 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D121 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D122 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.922455D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7501 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7121 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3522 -DE/DX = 0.0 ! ! R4 R(3,23) 1.341 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4059 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3514 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4498 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3421 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2989 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3775 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3244 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3535 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5621 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5473 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5312 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5059 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0942 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3959 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3738 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3871 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0842 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0811 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4037 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4032 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.402 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.559 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1323 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1988 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4476 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3316 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1268 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7631 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6593 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3428 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1437 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6714 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9534 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3399 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3394 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2928 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.0136 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2568 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0099 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8031 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2359 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5679 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4047 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5449 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6293 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4517 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1735 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.086 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6613 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2521 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3606 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6325 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9929 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8276 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6468 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3245 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.539 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7843 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6551 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3503 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9842 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6655 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3018 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8251 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8714 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5873 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0252 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3875 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3843 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9196 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.696 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4042 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5334 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0624 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4191 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8477 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7319 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1861 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6355 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1784 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5472 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4614 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9914 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7903 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5084 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7013 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7089 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6345 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6561 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8931 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4381 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6686 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9375 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8172 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2452 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8302 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2397 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9301 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7844 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3039 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9117 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8536 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0335 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1129 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9917 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9931 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3974 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8006 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2159 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.8292 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.6344 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.5012 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.1143 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4006 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0665 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.2561 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.3174 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.7636 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.8476 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.5788 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.6598 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2201 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8267 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.4821 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.9113 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4597 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7713 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2928 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6847 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3366 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.93 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.395 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9827 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4645 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8082 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8664 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.5047 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.16 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4782 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.107 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.2282 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2356 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.3932 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.058 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.333 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.1076 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.4288 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.1692 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.3902 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.931 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.4835 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.9241 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.7547 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.5391 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7566 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4218 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2825 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.6303 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6654 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6162 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.8849 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5204 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4329 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.066 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4305 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6341 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8649 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7707 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.6269 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.1748 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.3041 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8942 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.1313 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.067 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0592 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.999 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6572 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2846 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9675 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4452 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2437 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2786 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8215 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1799 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1216 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8771 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0471 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.967 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4657 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4543 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0116 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.9615 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9872 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0629 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.7291 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.2993 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.2963 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.6753 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9922 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0962 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0065 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9052 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9576 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1316 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1213 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7896 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8989 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.265 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.073 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.7631 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9208 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0036 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0517 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9761 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0443 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9659 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7946 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.127 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0021 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.962 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9255 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0386 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0066 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9876 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9153 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0657 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0275 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9915 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9918 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717878 2.564716 2 9 0 -3.568996 -1.136235 1.734981 3 9 0 -7.011161 -1.111544 -1.434099 4 8 0 -0.872853 0.284373 -1.260937 5 7 0 -2.126664 2.041247 0.724842 6 7 0 1.549205 -1.019197 0.232250 7 7 0 -1.818832 2.740851 -0.389659 8 7 0 -3.479247 3.763355 0.741523 9 7 0 8.655389 0.942075 -1.668800 10 6 0 -1.560499 -0.211996 -0.139698 11 6 0 -0.887460 -1.564357 0.258231 12 6 0 -1.435344 0.802079 1.022190 13 6 0 -3.037913 -0.458881 -0.475620 14 6 0 -0.806241 -2.517899 -0.937026 15 6 0 0.477591 -1.385496 0.868395 16 6 0 -3.968927 -0.904548 0.464197 17 6 0 -3.519233 -0.247345 -1.769996 18 6 0 2.651309 -0.970688 1.057270 19 6 0 -5.304496 -1.131185 0.174326 20 6 0 -4.851242 -0.460909 -2.112334 21 6 0 -3.117573 2.662622 1.383033 22 6 0 2.403742 -1.319060 2.362874 23 6 0 -5.722948 -0.899783 -1.127789 24 6 0 3.947356 -0.565845 0.493271 25 6 0 -2.660254 3.761314 -0.336089 26 6 0 5.116542 -0.541504 1.269702 27 6 0 4.027004 -0.191473 -0.856704 28 6 0 6.327440 -0.154948 0.719756 29 6 0 5.232964 0.196779 -1.418447 30 6 0 6.393150 0.217667 -0.631507 31 6 0 7.639993 0.616892 -1.203328 32 1 0 -1.528569 -2.012033 1.023595 33 1 0 -0.376919 1.026117 1.177591 34 1 0 -1.856330 0.404376 1.945409 35 1 0 -0.152234 -2.106351 -1.707156 36 1 0 -1.797653 -2.681912 -1.366922 37 1 0 -0.405878 -3.483757 -0.618063 38 1 0 -1.069499 1.239933 -1.319499 39 1 0 -2.815155 0.087510 -2.523268 40 1 0 -5.989614 -1.475629 0.939708 41 1 0 -5.211311 -0.293242 -3.121108 42 1 0 -3.531318 2.288440 2.309143 43 1 0 3.086903 -1.363075 3.198970 44 1 0 -2.673941 4.525967 -1.100759 45 1 0 5.087965 -0.829035 2.315400 46 1 0 3.125135 -0.209207 -1.457966 47 1 0 7.224543 -0.140563 1.329385 48 1 0 5.282660 0.484797 -2.463207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437251 0.000000 3 F 8.752681 4.678908 0.000000 4 O 4.613193 4.273504 6.297411 0.000000 5 N 5.079090 3.632780 6.201567 2.932910 0.000000 6 N 2.562356 5.335530 8.721532 3.129739 4.808428 7 N 5.934027 4.754888 6.549205 2.772776 1.351413 8 N 7.159818 5.000099 6.400968 4.786068 2.189843 9 N 9.352927 12.858487 15.802316 9.559619 11.099115 10 C 3.863237 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675555 2.969445 6.386317 2.407713 1.449785 13 C 5.018430 2.372260 4.139004 2.420048 2.919267 14 C 3.915003 4.084290 6.381688 2.821716 5.029028 15 C 1.750069 4.145838 7.839511 3.024270 4.306427 16 C 5.229863 1.352226 3.591875 3.738354 3.484190 17 C 6.259964 3.616278 3.612924 2.746852 3.660754 18 C 2.538076 6.259304 9.979483 4.401020 5.657851 19 C 6.536612 2.334015 2.345234 4.868597 4.523937 20 C 7.405401 4.111210 2.355541 4.136170 4.661939 21 C 5.962472 3.841739 6.110695 4.205403 1.342097 22 C 1.712112 6.008434 10.153840 5.141894 5.873618 23 C 7.497731 3.590386 1.340955 4.994334 5.001516 24 C 3.979284 7.639551 11.140091 5.199474 6.613945 25 C 7.076222 5.394546 6.624255 4.017370 2.090197 26 C 4.703064 8.718301 12.438516 6.554316 7.709183 27 C 4.976763 8.081375 11.091483 4.939476 6.734534 28 C 6.078093 9.996652 13.545200 7.480666 8.734710 29 C 6.294397 9.444339 12.313836 6.108477 7.884153 30 C 6.767269 10.328488 13.493943 7.293519 8.817729 31 C 8.191912 11.719580 14.754560 8.519533 10.056551 32 H 2.767318 2.331616 6.075356 3.304925 4.108047 33 H 3.275033 3.895613 7.443365 2.596643 2.072939 34 H 3.418437 2.313220 6.347549 3.355932 2.059663 35 H 4.383565 4.946078 6.936070 2.536525 5.197648 36 H 4.783597 3.892117 5.445294 3.108912 5.176095 37 H 3.819266 4.588354 7.065626 3.850994 5.940553 38 H 5.210568 4.606898 6.391081 0.977341 2.437012 39 H 6.470280 4.494276 4.497831 2.324816 3.852444 40 H 6.937962 2.570416 2.609804 5.841376 5.228476 41 H 8.361066 5.195136 2.599053 4.755638 5.454926 42 H 5.869772 3.472676 6.138490 4.881516 2.131706 43 H 2.446338 6.818776 11.113032 6.187448 6.700149 44 H 8.009468 6.395551 7.120682 4.610932 3.131479 45 H 4.434117 8.681833 12.669940 7.039972 7.925860 46 H 4.908619 7.474335 10.176407 4.033156 6.116419 47 H 6.776476 10.846952 14.533923 8.512236 9.621374 48 H 7.118122 9.929971 12.439670 6.275027 8.214881 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.958268 2.254343 0.000000 9 N 7.613043 10.704256 12.689312 0.000000 10 C 3.234221 2.974647 4.501284 10.393960 0.000000 11 C 2.497041 4.452194 5.944362 10.052941 1.562117 12 C 3.584492 2.428831 3.609081 10.444324 1.547254 13 C 4.675114 3.425176 4.416275 11.837215 1.535104 14 C 3.026787 5.383252 7.029696 10.100958 2.553786 15 C 1.298927 4.887023 6.494869 8.873067 2.558743 16 C 5.524195 4.317513 4.701704 12.935727 2.577759 17 C 5.503982 3.704864 4.732340 12.233004 2.548678 18 C 1.377549 5.987594 7.752069 6.865792 4.443835 19 C 6.854861 5.240285 5.254499 14.232846 3.867949 20 C 6.839188 4.734384 5.279326 13.586543 3.844767 21 C 6.054660 2.198928 1.324370 12.283183 3.606469 22 C 2.315104 6.472206 7.941617 7.774974 4.817019 23 C 7.399201 5.388986 5.502125 14.505919 4.333053 24 C 2.454544 6.705425 8.599885 5.395734 5.555387 25 C 6.394986 1.323708 1.353515 11.737461 4.127374 26 C 3.745716 7.850271 9.627999 4.833139 6.832121 27 C 2.830271 6.556710 8.633585 4.833878 5.633357 28 C 4.880175 8.716548 10.560524 3.511127 7.934828 29 C 4.215860 7.566937 9.658600 3.511571 6.924843 30 C 5.073431 8.594277 10.579287 2.592001 7.980415 31 C 6.468026 9.728445 11.718369 1.163373 9.298786 32 H 3.329362 4.967036 6.102443 10.940235 2.143456 33 H 2.964277 2.734173 4.160176 9.470564 2.160796 34 H 4.069293 3.303493 3.919941 11.128695 2.194334 35 H 2.799659 5.292326 7.177638 9.320332 2.833498 36 H 4.064902 5.510159 6.986757 11.067542 2.768177 37 H 3.258748 6.387046 7.988410 10.138964 3.502342 38 H 3.790674 1.918034 4.052450 9.735717 1.934195 39 H 5.278761 3.547557 4.961019 11.534026 2.710216 40 H 7.585685 6.077938 5.812759 15.070690 4.730638 41 H 7.581332 5.308055 5.863100 13.997163 4.714215 42 H 6.408250 3.228129 2.153025 12.890018 4.016607 43 H 3.359195 7.333942 8.685254 7.747060 5.836954 44 H 7.096529 2.103214 2.150372 11.896245 4.961016 45 H 4.110778 8.231967 9.847042 5.633578 7.114093 46 H 2.448769 5.855504 8.014790 5.652752 4.867546 47 H 5.846808 9.645740 11.408649 3.494073 8.907317 48 H 4.844189 7.734376 9.888895 3.495066 7.260375 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910061 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816923 4.490680 17 C 3.574137 3.638707 1.397078 3.634498 4.922510 18 C 3.676111 4.454735 5.914299 4.280856 2.220988 19 C 4.439018 4.407575 2.451902 4.836566 5.829145 20 C 4.748552 4.805074 2.442744 4.687706 6.175441 21 C 4.909780 2.534112 3.633830 6.128843 5.438503 22 C 3.914295 4.586420 6.197464 4.757157 2.438840 23 C 5.073919 5.089430 2.798059 5.179642 6.532025 24 C 4.942440 5.578927 7.052954 5.334130 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147072 26 C 6.173925 6.692809 8.339551 6.622322 4.732149 27 C 5.223011 5.861282 7.080238 5.364603 4.123103 28 C 7.365746 7.827399 9.446223 7.695315 5.979721 29 C 6.585776 7.126670 8.350223 6.638768 5.508794 30 C 7.548147 8.022565 9.456582 7.707651 6.309807 31 C 8.922525 9.346067 10.756603 9.013141 7.720206 32 H 1.094174 2.815656 2.634017 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149213 2.577143 34 H 2.767885 1.089831 2.828911 4.236839 3.132218 35 H 2.167270 4.189828 3.543723 1.090961 2.747685 36 H 2.172211 4.239966 2.697134 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718966 38 H 3.222796 2.410200 2.733633 3.786409 3.751432 39 H 3.765822 3.871015 2.130968 3.652404 4.951293 40 H 5.148228 5.092752 3.427750 5.610330 6.468226 41 H 5.633059 5.711792 3.427783 5.396661 7.033687 42 H 5.102967 2.873783 3.942858 6.408163 5.625382 43 H 4.948133 5.465983 7.199551 5.796261 3.498655 44 H 6.490794 4.461880 5.037060 7.289111 6.982485 45 H 6.362259 6.847370 8.599808 6.940619 4.864053 46 H 4.569757 5.288841 6.245838 4.588808 3.715521 47 H 8.305369 8.716455 10.424844 8.676511 6.876317 48 H 7.048095 7.574974 8.606564 6.958457 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825851 0.000000 19 C 1.385328 2.783653 8.006258 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780710 4.309389 6.825471 4.542749 4.997964 22 C 6.662410 7.301426 1.373774 8.015109 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923578 7.808570 1.470283 9.274594 9.176901 25 C 4.911553 4.343188 7.248861 5.584718 5.077661 26 C 9.128329 9.159854 2.511315 10.495028 10.526224 27 C 8.135611 7.601507 2.482541 9.435198 8.970644 28 C 10.326780 10.156987 3.780646 11.685566 11.535912 29 C 9.456853 8.770507 3.762592 10.739575 10.129425 30 C 10.480103 9.988380 4.273819 11.802698 11.361763 31 C 11.826345 11.206978 5.702428 13.134439 12.570557 32 H 2.737662 3.857592 4.307774 3.969228 4.824955 33 H 4.139918 4.492674 3.629307 5.471883 5.749297 34 H 2.893154 4.122406 4.795665 4.169476 5.116981 35 H 4.552608 3.846626 4.097759 5.571061 4.995230 36 H 3.350589 3.008891 5.347733 4.132572 3.848753 37 H 4.529781 4.636194 4.297516 5.491715 5.579580 38 H 4.023314 2.901059 4.937640 5.078278 4.221733 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656461 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713557 4.803096 7.100281 4.404025 5.371273 43 H 7.581158 8.341253 2.220493 8.922881 9.593643 44 H 5.797980 4.893558 7.951640 6.367811 5.534696 45 H 9.244454 9.545297 2.745952 10.615023 10.887065 46 H 7.382677 6.651800 2.670351 8.635571 8.007130 47 H 11.252822 11.182411 4.655924 12.621106 12.560758 48 H 9.802644 8.859452 4.629925 11.029771 10.183979 21 22 23 24 25 21 C 0.000000 22 C 6.877412 0.000000 23 C 5.077690 8.854582 0.000000 24 C 7.818433 2.538797 9.810919 0.000000 25 C 2.090848 7.664115 5.633179 7.941829 0.000000 26 C 8.836284 3.026368 11.107245 1.403722 9.031687 27 C 8.012943 3.777845 9.779404 1.403186 7.785562 28 C 9.878608 4.410260 12.213928 2.425888 9.860556 29 C 9.146592 4.959905 11.014488 2.426737 8.728133 30 C 10.024471 5.219504 12.177636 2.803734 9.726706 31 C 11.251644 6.624502 13.448948 4.232361 10.804378 32 H 4.950406 4.211526 4.843384 5.688450 6.038293 33 H 3.198677 3.825811 6.132202 4.658539 3.871195 34 H 2.647013 4.614404 5.108436 6.060759 4.137700 35 H 6.409805 4.870111 5.729251 4.901191 6.526827 36 H 6.153738 5.781043 4.317535 6.398686 6.581934 37 H 7.009683 4.633127 5.933631 5.357231 7.592942 38 H 3.677271 5.672012 5.125400 5.631679 3.139260 39 H 4.688480 7.286268 3.373036 7.433568 4.278385 40 H 5.056706 8.514595 2.162696 9.988512 6.335444 41 H 5.779979 9.440095 2.145456 9.849833 5.541087 42 H 1.081146 6.945638 5.174989 8.208222 3.150454 43 H 7.615732 1.080603 9.825933 2.949027 8.472651 44 H 3.136572 8.481978 6.223820 8.503472 1.081481 45 H 8.966149 2.728998 11.346206 2.165736 9.388109 46 H 7.435729 4.043637 8.881131 2.147222 7.105938 47 H 10.715414 5.069229 13.200441 3.408799 10.756750 48 H 9.492122 5.901959 11.172457 3.409934 8.851557 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810326 6.141202 8.078240 7.520689 8.394317 33 H 5.713496 5.001541 6.822973 6.236827 7.054095 34 H 7.069103 6.543736 8.293923 7.849632 8.644609 35 H 6.250635 4.675046 7.189162 5.864139 7.028522 36 H 7.703196 6.355253 8.761102 7.597309 8.719956 37 H 6.535874 5.526891 7.629436 6.781114 7.741285 38 H 6.938631 5.313892 7.798652 6.388976 7.563696 39 H 8.814426 7.047723 9.703764 8.124333 9.401519 40 H 11.150255 10.257133 12.389608 11.588964 12.596380 41 H 11.225213 9.512325 12.161995 10.593491 11.879505 42 H 9.158303 8.561588 10.280633 9.751032 10.556069 43 H 2.918302 4.324919 4.255249 5.325341 5.301185 44 H 9.591140 8.198564 10.307769 9.020085 10.049566 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372999 3.252748 0.000000 34 H 10.006990 2.606952 1.778978 0.000000 35 H 8.269746 3.059443 4.264341 4.748570 0.000000 36 H 9.998902 2.497141 4.716197 4.527710 1.776072 37 H 9.049525 2.474157 4.854295 4.877784 1.774177 38 H 8.732522 4.034367 2.600162 3.460763 3.491314 39 H 10.551426 4.317826 4.530159 4.581357 3.545449 40 H 13.954835 4.493961 6.149606 4.650794 6.440395 41 H 13.025446 5.804773 6.602338 6.116548 5.557057 42 H 11.829189 4.915049 3.581076 2.547074 6.845659 43 H 6.635595 5.143538 4.668219 5.397300 5.925752 44 H 11.030350 6.969232 4.766145 5.189907 7.121401 45 H 4.580939 6.844470 5.882274 7.062678 6.728460 46 H 4.596871 5.573625 4.553742 6.064193 3.795049 47 H 2.675999 8.956165 7.691971 9.118043 8.215945 48 H 2.676148 8.048900 6.751242 8.390920 6.068256 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989152 4.821375 0.000000 39 H 3.168935 4.710453 2.413390 0.000000 40 H 4.934389 6.134927 6.056882 4.951040 0.000000 41 H 4.520617 6.287829 4.769803 2.498790 4.300467 42 H 6.420549 7.187154 4.508543 5.358095 4.699658 43 H 6.815099 5.591650 6.668425 8.347604 9.354148 44 H 7.265827 8.338631 3.663345 4.662978 7.153764 45 H 8.025234 6.770160 7.443621 9.311931 11.181384 46 H 5.509664 4.888371 4.440060 6.042346 9.509537 47 H 9.753387 8.555281 8.815526 10.755952 13.287144 48 H 7.833308 7.177286 6.498325 8.107776 11.936802 41 42 43 44 45 41 H 0.000000 42 H 6.243003 0.000000 43 H 10.485622 7.610927 0.000000 44 H 5.809030 4.167619 9.292782 0.000000 45 H 11.658378 9.165737 2.251697 10.029624 0.000000 46 H 8.501143 8.045975 4.797908 7.495248 4.298277 47 H 13.209113 11.070165 4.702122 11.209910 2.451773 48 H 10.543320 10.184040 6.347931 9.027447 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740241 0.0623681 0.0595101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01085 -24.77524 -24.76539 -19.19439 -14.47636 Alpha occ. eigenvalues -- -14.41240 -14.38120 -14.37845 -14.37442 -10.31504 Alpha occ. eigenvalues -- -10.31121 -10.30106 -10.29104 -10.28846 -10.27089 Alpha occ. eigenvalues -- -10.26885 -10.26444 -10.26444 -10.26387 -10.25537 Alpha occ. eigenvalues -- -10.25017 -10.24363 -10.24229 -10.24141 -10.23748 Alpha occ. eigenvalues -- -10.23463 -10.23356 -10.23209 -10.23028 -10.22674 Alpha occ. eigenvalues -- -10.20335 -8.02730 -5.97371 -5.97006 -5.96746 Alpha occ. eigenvalues -- -1.26052 -1.25402 -1.12098 -1.05873 -0.99947 Alpha occ. eigenvalues -- -0.93856 -0.93350 -0.89924 -0.89817 -0.87599 Alpha occ. eigenvalues -- -0.84518 -0.82812 -0.81771 -0.79028 -0.78399 Alpha occ. eigenvalues -- -0.78230 -0.76366 -0.74652 -0.68986 -0.67441 Alpha occ. eigenvalues -- -0.65648 -0.65511 -0.65291 -0.64163 -0.62290 Alpha occ. eigenvalues -- -0.61576 -0.60374 -0.58123 -0.57461 -0.56160 Alpha occ. eigenvalues -- -0.55626 -0.55112 -0.53392 -0.53091 -0.51201 Alpha occ. eigenvalues -- -0.50844 -0.49852 -0.49139 -0.48815 -0.48037 Alpha occ. eigenvalues -- -0.47816 -0.47022 -0.46209 -0.45885 -0.45352 Alpha occ. eigenvalues -- -0.44989 -0.44660 -0.44420 -0.44191 -0.43702 Alpha occ. eigenvalues -- -0.42611 -0.41547 -0.41413 -0.40273 -0.39999 Alpha occ. eigenvalues -- -0.38838 -0.38622 -0.38237 -0.37790 -0.37469 Alpha occ. eigenvalues -- -0.37206 -0.37068 -0.36895 -0.36443 -0.35693 Alpha occ. eigenvalues -- -0.34672 -0.33640 -0.31563 -0.30929 -0.30455 Alpha occ. eigenvalues -- -0.30087 -0.29414 -0.28717 -0.28278 -0.28143 Alpha occ. eigenvalues -- -0.27342 -0.25890 -0.23848 Alpha virt. eigenvalues -- -0.06645 -0.03176 -0.01678 -0.01486 -0.00646 Alpha virt. eigenvalues -- -0.00262 0.01426 0.03137 0.03587 0.04282 Alpha virt. eigenvalues -- 0.08284 0.08873 0.10170 0.10753 0.10909 Alpha virt. eigenvalues -- 0.12556 0.13023 0.13095 0.13941 0.14650 Alpha virt. eigenvalues -- 0.14945 0.15245 0.15720 0.15854 0.16865 Alpha virt. eigenvalues -- 0.17286 0.17671 0.17782 0.18244 0.18563 Alpha virt. eigenvalues -- 0.19034 0.20026 0.20207 0.20948 0.21490 Alpha virt. eigenvalues -- 0.21870 0.22245 0.22860 0.23694 0.24383 Alpha virt. eigenvalues -- 0.25066 0.25477 0.26137 0.26857 0.27519 Alpha virt. eigenvalues -- 0.29001 0.30160 0.30217 0.31002 0.32287 Alpha virt. eigenvalues -- 0.33158 0.33545 0.34473 0.35434 0.36797 Alpha virt. eigenvalues -- 0.37685 0.38368 0.39014 0.40197 0.40597 Alpha virt. eigenvalues -- 0.43451 0.43793 0.44963 0.45325 0.48332 Alpha virt. eigenvalues -- 0.48849 0.50078 0.50446 0.51034 0.51894 Alpha virt. eigenvalues -- 0.52100 0.52741 0.52805 0.53416 0.54194 Alpha virt. eigenvalues -- 0.54381 0.54564 0.54888 0.55091 0.56322 Alpha virt. eigenvalues -- 0.57128 0.57453 0.57653 0.58445 0.58550 Alpha virt. eigenvalues -- 0.58991 0.59232 0.59420 0.59887 0.60333 Alpha virt. eigenvalues -- 0.60846 0.61181 0.62017 0.62224 0.62931 Alpha virt. eigenvalues -- 0.63736 0.64834 0.65049 0.65741 0.65786 Alpha virt. eigenvalues -- 0.65881 0.66077 0.66503 0.66639 0.67805 Alpha virt. eigenvalues -- 0.68714 0.70003 0.71226 0.71431 0.72668 Alpha virt. eigenvalues -- 0.72869 0.73922 0.74583 0.74868 0.75973 Alpha virt. eigenvalues -- 0.77028 0.77625 0.78391 0.78570 0.79118 Alpha virt. eigenvalues -- 0.79366 0.80054 0.80143 0.80830 0.80920 Alpha virt. eigenvalues -- 0.81969 0.82242 0.82834 0.83164 0.83920 Alpha virt. eigenvalues -- 0.84153 0.84416 0.84744 0.85812 0.86442 Alpha virt. eigenvalues -- 0.87150 0.87303 0.87947 0.88177 0.88773 Alpha virt. eigenvalues -- 0.89180 0.89851 0.90410 0.90769 0.91709 Alpha virt. eigenvalues -- 0.92667 0.93438 0.94292 0.95159 0.95508 Alpha virt. eigenvalues -- 0.95759 0.96164 0.97604 0.98144 0.98996 Alpha virt. eigenvalues -- 0.99469 0.99973 1.00603 1.01865 1.02785 Alpha virt. eigenvalues -- 1.03946 1.05031 1.05533 1.07346 1.09430 Alpha virt. eigenvalues -- 1.10588 1.11886 1.12856 1.13564 1.14186 Alpha virt. eigenvalues -- 1.15080 1.15828 1.16757 1.17270 1.17900 Alpha virt. eigenvalues -- 1.18686 1.19245 1.21116 1.22124 1.22185 Alpha virt. eigenvalues -- 1.22835 1.23278 1.25419 1.26203 1.27879 Alpha virt. eigenvalues -- 1.28237 1.28677 1.30308 1.30851 1.31371 Alpha virt. eigenvalues -- 1.32818 1.33388 1.34110 1.35049 1.35897 Alpha virt. eigenvalues -- 1.36293 1.37064 1.37267 1.37555 1.37801 Alpha virt. eigenvalues -- 1.38115 1.39052 1.39376 1.40150 1.41395 Alpha virt. eigenvalues -- 1.42780 1.43115 1.43575 1.44462 1.45486 Alpha virt. eigenvalues -- 1.46772 1.47434 1.48536 1.49319 1.49858 Alpha virt. eigenvalues -- 1.51458 1.51840 1.52053 1.53302 1.54378 Alpha virt. eigenvalues -- 1.56839 1.58275 1.59967 1.62523 1.63260 Alpha virt. eigenvalues -- 1.64640 1.65893 1.67949 1.68808 1.70515 Alpha virt. eigenvalues -- 1.71922 1.73412 1.74829 1.74967 1.75553 Alpha virt. eigenvalues -- 1.76314 1.76853 1.77216 1.78009 1.79727 Alpha virt. eigenvalues -- 1.80091 1.80474 1.80971 1.81455 1.81716 Alpha virt. eigenvalues -- 1.81919 1.83055 1.84760 1.85520 1.86089 Alpha virt. eigenvalues -- 1.87052 1.88290 1.89370 1.89969 1.90897 Alpha virt. eigenvalues -- 1.91513 1.91932 1.92411 1.92986 1.93338 Alpha virt. eigenvalues -- 1.93401 1.94061 1.95109 1.95752 1.96534 Alpha virt. eigenvalues -- 1.96588 1.97651 1.97959 1.98161 2.00068 Alpha virt. eigenvalues -- 2.00493 2.00908 2.02875 2.03737 2.05166 Alpha virt. eigenvalues -- 2.05234 2.06091 2.06237 2.06552 2.08225 Alpha virt. eigenvalues -- 2.08329 2.09803 2.10678 2.11454 2.12301 Alpha virt. eigenvalues -- 2.12533 2.12949 2.14400 2.15247 2.16300 Alpha virt. eigenvalues -- 2.17530 2.18320 2.19976 2.21313 2.22166 Alpha virt. eigenvalues -- 2.22845 2.24078 2.24581 2.25998 2.26117 Alpha virt. eigenvalues -- 2.26707 2.27392 2.27935 2.28423 2.29669 Alpha virt. eigenvalues -- 2.30003 2.30956 2.31051 2.32064 2.33304 Alpha virt. eigenvalues -- 2.34673 2.35160 2.36131 2.37109 2.38135 Alpha virt. eigenvalues -- 2.38780 2.40015 2.40069 2.40934 2.41312 Alpha virt. eigenvalues -- 2.42116 2.43926 2.45374 2.45795 2.47018 Alpha virt. eigenvalues -- 2.47950 2.49072 2.49230 2.50040 2.50346 Alpha virt. eigenvalues -- 2.50918 2.52771 2.53774 2.54394 2.55881 Alpha virt. eigenvalues -- 2.57117 2.57283 2.57966 2.58495 2.58877 Alpha virt. eigenvalues -- 2.59238 2.59383 2.60316 2.61223 2.61383 Alpha virt. eigenvalues -- 2.61750 2.64171 2.64769 2.65858 2.66373 Alpha virt. eigenvalues -- 2.67931 2.68475 2.68789 2.69140 2.70323 Alpha virt. eigenvalues -- 2.71972 2.73186 2.75254 2.76057 2.76414 Alpha virt. eigenvalues -- 2.77457 2.78707 2.79580 2.80614 2.82506 Alpha virt. eigenvalues -- 2.83413 2.83664 2.84461 2.87182 2.89035 Alpha virt. eigenvalues -- 2.90159 2.91601 2.91781 2.94196 2.94499 Alpha virt. eigenvalues -- 2.96740 2.98405 3.01667 3.04530 3.05545 Alpha virt. eigenvalues -- 3.06029 3.07295 3.09142 3.10912 3.13331 Alpha virt. eigenvalues -- 3.14297 3.18570 3.19197 3.20006 3.20347 Alpha virt. eigenvalues -- 3.24437 3.26288 3.27028 3.31336 3.32490 Alpha virt. eigenvalues -- 3.36262 3.36988 3.39626 3.40960 3.46189 Alpha virt. eigenvalues -- 3.47488 3.48287 3.48668 3.50554 3.52653 Alpha virt. eigenvalues -- 3.55023 3.56759 3.57754 3.78813 3.80003 Alpha virt. eigenvalues -- 3.84429 3.97509 4.03336 4.06604 4.07948 Alpha virt. eigenvalues -- 4.09307 4.10985 4.14873 4.15570 4.16431 Alpha virt. eigenvalues -- 4.18078 4.19641 4.23248 4.29382 4.32845 Alpha virt. eigenvalues -- 4.36726 4.37980 4.42181 4.43547 4.43936 Alpha virt. eigenvalues -- 4.44782 4.49121 4.53504 4.59923 4.64816 Alpha virt. eigenvalues -- 4.65058 4.76620 4.87470 4.91796 5.31911 Alpha virt. eigenvalues -- 5.71204 Condensed to atoms (all 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0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000445 0.000001 0.000223 3 F 0.000000 0.000000 -0.000022 -0.001610 -0.000969 0.000000 4 O 0.000187 0.285694 0.020436 0.000000 0.000004 0.000001 5 N 0.000001 -0.008841 0.000057 0.000000 -0.000001 -0.040426 6 N -0.000319 0.000028 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.058015 0.000070 0.000000 -0.000001 0.002804 8 N 0.000000 0.000341 -0.000001 0.000000 0.000000 -0.029073 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004681 -0.028651 -0.012810 -0.000078 -0.000090 -0.000024 11 C -0.031301 0.006128 -0.000004 0.000002 0.000001 0.000007 12 C -0.000063 -0.008704 0.000535 0.000001 0.000001 0.001511 13 C 0.000019 -0.000248 -0.037739 0.004954 0.003516 0.000057 14 C 0.385905 -0.000022 0.000345 0.000000 -0.000001 -0.000000 15 C -0.002501 0.000004 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000045 0.000019 0.004894 -0.029112 0.000274 0.000123 17 C 0.000006 0.000502 0.370562 -0.000152 -0.030220 0.000002 18 C -0.000066 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000151 0.363597 0.005317 -0.000008 20 C 0.000002 -0.000050 -0.028075 0.005168 0.374124 0.000002 21 C 0.000000 0.001255 -0.000000 0.000001 -0.000000 0.393213 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002883 -0.029027 -0.034958 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000437 0.000014 -0.000000 0.000000 0.005467 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 -0.004334 -0.000180 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000001 0.000403 -0.000020 -0.000000 -0.000000 -0.000045 34 H -0.000007 0.000099 -0.000040 -0.000000 0.000000 0.001549 35 H -0.027152 -0.000145 0.000039 0.000000 -0.000000 -0.000000 36 H -0.026601 -0.000049 0.000005 -0.000001 -0.000003 -0.000000 37 H 0.554375 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343759 -0.000190 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000190 0.521682 0.000010 -0.004333 0.000000 40 H 0.000000 -0.000000 0.000010 0.507237 -0.000108 0.000002 41 H 0.000000 0.000001 -0.004333 -0.000108 0.521337 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000002 -0.000000 0.464681 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 -0.000098 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -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 -0.029159 0.000000 -0.000025 0.000125 -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 0.000218 -0.000000 -0.000000 5 N 0.000000 0.004927 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003888 -0.000000 0.000012 0.017593 0.000001 -0.000003 7 N 0.000000 -0.046937 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039847 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000530 0.000520 10 C 0.000001 0.000002 0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000061 0.000000 0.000000 12 C 0.000000 -0.000126 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 0.000009 -0.000000 -0.000000 15 C 0.002429 -0.000000 0.000001 -0.000429 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.005025 0.000000 -0.010508 -0.010862 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005863 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363398 -0.000000 0.004471 0.000671 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005886 0.000000 -0.033697 -0.040610 0.002600 0.002825 25 C 0.000000 0.404210 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002377 -0.000000 0.374273 0.004470 -0.027535 0.000461 27 C -0.000188 0.000000 0.004510 0.376352 0.000532 -0.027832 28 C 0.000084 0.000000 -0.032419 0.000432 0.379964 0.003839 29 C 0.000002 -0.000000 0.000492 -0.033925 0.003757 0.380624 30 C 0.000000 -0.000000 0.003404 0.003579 -0.039321 -0.040230 31 C 0.000000 0.000000 -0.000199 -0.000182 -0.005267 -0.005435 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000012 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000186 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 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000098 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462151 -0.000000 0.002290 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495642 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002290 -0.000000 0.532381 -0.000129 -0.004227 0.000015 46 H -0.000009 -0.000000 -0.000129 0.520085 0.000014 -0.004216 47 H -0.000001 -0.000000 -0.004227 0.000014 0.516263 -0.000129 48 H 0.000000 0.000000 0.000015 -0.004216 -0.000129 0.517752 Mulliken charges: 1 1 S 0.309588 2 F -0.298944 3 F -0.297779 4 O -0.583325 5 N -0.285020 6 N -0.467865 7 N -0.328907 8 N -0.516075 9 N -0.539437 10 C 0.215254 11 C -0.149180 12 C -0.113501 13 C -0.008436 14 C -0.381793 15 C 0.035077 16 C 0.338747 17 C -0.153593 18 C 0.256493 19 C -0.241204 20 C -0.191322 21 C 0.277384 22 C -0.392280 23 C 0.360963 24 C 0.054472 25 C 0.209877 26 C -0.158302 27 C -0.148316 28 C -0.117940 29 C -0.111424 30 C 0.037991 31 C 0.280562 32 H 0.163875 33 H 0.197901 34 H 0.184635 35 H 0.161111 36 H 0.144980 37 H 0.146070 38 H 0.351296 39 H 0.161609 40 H 0.179557 41 H 0.166108 42 H 0.200056 43 H 0.203688 44 H 0.176378 45 H 0.159356 46 H 0.166674 47 H 0.172979 48 H 0.171964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309588 2 F -0.298944 3 F -0.297779 4 O -0.232028 5 N -0.285020 6 N -0.467865 7 N -0.328907 8 N -0.516075 9 N -0.539437 10 C 0.215254 11 C 0.014695 12 C 0.269035 13 C -0.008436 14 C 0.070368 15 C 0.035077 16 C 0.338747 17 C 0.008017 18 C 0.256493 19 C -0.061647 20 C -0.025215 21 C 0.477439 22 C -0.188592 23 C 0.360963 24 C 0.054472 25 C 0.386255 26 C 0.001054 27 C 0.018358 28 C 0.055039 29 C 0.060540 30 C 0.037991 31 C 0.280562 Electronic spatial extent (au): = 17445.1516 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4263 Y= -3.3169 Z= 5.5223 Tot= 8.4227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.1311 YY= -190.2540 ZZ= -164.8621 XY= -4.6276 XZ= 25.9436 YZ= -6.0342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0487 YY= 11.8284 ZZ= 37.2203 XY= -4.6276 XZ= 25.9436 YZ= -6.0342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -629.7032 YYY= 8.9276 ZZZ= -34.9736 XYY= 11.4729 XXY= -137.7528 XXZ= 229.6853 XZZ= -26.9517 YZZ= 15.0231 YYZ= -36.8027 XYZ= 26.1023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25664.0154 YYYY= -3001.7512 ZZZZ= -1930.2075 XXXY= -664.2140 XXXZ= 1693.3393 YYYX= 371.6085 YYYZ= 19.5698 ZZZX= 44.8854 ZZZY= 132.4590 XXYY= -3895.7433 XXZZ= -3369.8642 YYZZ= -814.5418 XXYZ= 87.0683 YYXZ= 60.0934 ZZXY= -47.7892 N-N= 3.090549686262D+03 E-N=-1.038107855609D+04 KE= 1.781231829945D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\07-Jun-2023\0\\# apf/6-31g(d,p) nosymm opt=vtight freq int=ultr afine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0.7510078465, -1.717878183,2.5647156368\F,-3.5689958874,-1.1362346829,1.7349811233\F ,-7.0111605443,-1.1115442535,-1.4340994899\O,-0.8728529714,0.284372601 8,-1.2609365392\N,-2.1266637185,2.041246815,0.7248416451\N,1.549205468 4,-1.019197381,0.2322499782\N,-1.8188322073,2.7408510708,-0.3896588251 \N,-3.4792466212,3.763354746,0.741523395\N,8.6553886584,0.9420753642,- 1.6688003471\C,-1.5604994768,-0.2119962777,-0.1396980536\C,-0.88745999 2,-1.5643573158,0.2582311586\C,-1.4353437656,0.8020786992,1.0221896882 \C,-3.0379126154,-0.4588808561,-0.4756203205\C,-0.8062413831,-2.517898 5642,-0.9370256525\C,0.4775914186,-1.3854955031,0.8683945972\C,-3.9689 267729,-0.904548479,0.4641971598\C,-3.5192332435,-0.2473454082,-1.7699 964266\C,2.6513087322,-0.970688369,1.057269606\C,-5.3044956708,-1.1311 845682,0.174326477\C,-4.8512420567,-0.4609093539,-2.1123336029\C,-3.11 75726943,2.6626219333,1.3830329758\C,2.4037421584,-1.3190601781,2.3628 738319\C,-5.7229479491,-0.8997832283,-1.1277892909\C,3.947355814,-0.56 58449831,0.4932707556\C,-2.6602538768,3.7613135479,-0.3360893592\C,5.1 165424945,-0.5415037903,1.2697021659\C,4.0270036299,-0.1914726835,-0.8 567039008\C,6.3274398179,-0.1549484472,0.7197564217\C,5.2329642914,0.1 967788937,-1.4184472679\C,6.3931495698,0.2176669583,-0.6315067636\C,7. 6399930713,0.6168918506,-1.2033276957\H,-1.5285694257,-2.0120328624,1. 0235953129\H,-0.3769189739,1.0261169528,1.1775912976\H,-1.8563296783,0 .4043759506,1.9454093377\H,-0.1522342427,-2.106350772,-1.7071555187\H, -1.7976528935,-2.681912455,-1.366921525\H,-0.4058781604,-3.4837570903, -0.6180633485\H,-1.0694993857,1.2399333499,-1.3194988655\H,-2.81515457 19,0.0875103969,-2.5232682146\H,-5.9896135324,-1.4756285889,0.93970777 88\H,-5.2113107663,-0.293242298,-3.1211077399\H,-3.5313182911,2.288440 3078,2.3091430955\H,3.0869028188,-1.3630749914,3.1989695365\H,-2.67394 07489,4.5259665107,-1.1007588049\H,5.0879645843,-0.8290353942,2.315400 4955\H,3.1251347101,-0.2092068052,-1.457966238\H,7.2245434287,-0.14056 33817,1.3293854559\H,5.2826596048,0.4847971957,-2.4632071359\\Version= ES64L-G16RevA.03\HF=-1794.2089365\RMSD=6.191e-09\RMSF=1.712e-06\Dipole =-2.1348541,-1.3049524,2.1726546\Quadrupole=-36.4665083,8.7940965,27.6 724119,-3.4405109,19.288463,-4.4862624\PG=C01 [X(C22H17F2N5O1S1)]\\@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 11 hours 38 minutes 22.9 seconds. Elapsed time: 0 days 2 hours 54 minutes 48.4 seconds. File lengths (MBytes): RWF= 401 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 7 17:22:49 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq -------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-43,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-98287.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7510078465,-1.717878183,2.5647156368 F,0,-3.5689958874,-1.1362346829,1.7349811233 F,0,-7.0111605443,-1.1115442535,-1.4340994899 O,0,-0.8728529714,0.2843726018,-1.2609365392 N,0,-2.1266637185,2.041246815,0.7248416451 N,0,1.5492054684,-1.019197381,0.2322499782 N,0,-1.8188322073,2.7408510708,-0.3896588251 N,0,-3.4792466212,3.763354746,0.741523395 N,0,8.6553886584,0.9420753642,-1.6688003471 C,0,-1.5604994768,-0.2119962777,-0.1396980536 C,0,-0.887459992,-1.5643573158,0.2582311586 C,0,-1.4353437656,0.8020786992,1.0221896882 C,0,-3.0379126154,-0.4588808561,-0.4756203205 C,0,-0.8062413831,-2.5178985642,-0.9370256525 C,0,0.4775914186,-1.3854955031,0.8683945972 C,0,-3.9689267729,-0.904548479,0.4641971598 C,0,-3.5192332435,-0.2473454082,-1.7699964266 C,0,2.6513087322,-0.970688369,1.057269606 C,0,-5.3044956708,-1.1311845682,0.174326477 C,0,-4.8512420567,-0.4609093539,-2.1123336029 C,0,-3.1175726943,2.6626219333,1.3830329758 C,0,2.4037421584,-1.3190601781,2.3628738319 C,0,-5.7229479491,-0.8997832283,-1.1277892909 C,0,3.947355814,-0.5658449831,0.4932707556 C,0,-2.6602538768,3.7613135479,-0.3360893592 C,0,5.1165424945,-0.5415037903,1.2697021659 C,0,4.0270036299,-0.1914726835,-0.8567039008 C,0,6.3274398179,-0.1549484472,0.7197564217 C,0,5.2329642914,0.1967788937,-1.4184472679 C,0,6.3931495698,0.2176669583,-0.6315067636 C,0,7.6399930713,0.6168918506,-1.2033276957 H,0,-1.5285694257,-2.0120328624,1.0235953129 H,0,-0.3769189739,1.0261169528,1.1775912976 H,0,-1.8563296783,0.4043759506,1.9454093377 H,0,-0.1522342427,-2.106350772,-1.7071555187 H,0,-1.7976528935,-2.681912455,-1.366921525 H,0,-0.4058781604,-3.4837570903,-0.6180633485 H,0,-1.0694993857,1.2399333499,-1.3194988655 H,0,-2.8151545719,0.0875103969,-2.5232682146 H,0,-5.9896135324,-1.4756285889,0.9397077788 H,0,-5.2113107663,-0.293242298,-3.1211077399 H,0,-3.5313182911,2.2884403078,2.3091430955 H,0,3.0869028188,-1.3630749914,3.1989695365 H,0,-2.6739407489,4.5259665107,-1.1007588049 H,0,5.0879645843,-0.8290353942,2.3154004955 H,0,3.1251347101,-0.2092068052,-1.457966238 H,0,7.2245434287,-0.1405633817,1.3293854559 H,0,5.2826596048,0.4847971957,-2.4632071359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7501 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7121 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3522 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.341 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4059 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9773 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3514 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4498 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3421 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2989 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3775 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3237 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3244 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3535 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1634 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5621 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5473 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5351 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5312 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5059 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0942 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.093 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0898 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3959 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3971 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3853 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3918 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0841 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3738 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4703 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3871 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0834 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3863 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0842 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0811 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0806 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4037 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4032 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.385 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0849 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3859 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0841 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4032 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0847 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.402 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0849 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4286 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.559 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.1323 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.1988 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.4476 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3316 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.1268 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7631 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.6593 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.3428 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.1437 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6714 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9534 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3399 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.3394 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2928 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.0136 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.2568 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.0099 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.8031 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.2359 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.5679 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.4047 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.5449 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6293 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4517 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.1735 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.086 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.6613 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2521 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3606 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.6325 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.9929 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8276 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6468 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.3245 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.539 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.7843 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.6551 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.3503 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9842 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.6655 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3018 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8251 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8714 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5873 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0252 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.3875 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.3843 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9196 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.696 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4042 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5334 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0624 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4191 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8477 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.7319 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.1861 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.6355 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1784 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5472 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4614 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 121.9914 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7903 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.5084 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.7013 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7089 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6345 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6561 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.8931 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4381 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6686 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9375 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8172 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2452 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8302 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2397 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9301 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7844 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3039 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9117 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.8536 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.0335 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1129 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9917 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9931 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3974 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.8006 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2159 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.8292 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.6344 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.5012 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.1143 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.4006 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.0665 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.2561 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.3174 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.7636 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 121.8476 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.5788 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.6598 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.2201 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8267 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -178.4821 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.9113 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4597 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.7713 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2928 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6847 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3366 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.93 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.395 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9827 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4645 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8082 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.8664 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.5047 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.16 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.4782 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -47.107 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.2282 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.2356 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.3932 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.058 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 66.333 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.1076 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -173.4288 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.1692 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 64.3902 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -55.931 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -55.4835 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -174.9241 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.7547 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.5391 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.7566 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.4218 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.2825 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.6303 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.6654 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6162 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.8849 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5204 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.4329 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.066 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.4305 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.6341 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.8649 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.7707 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.6269 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -71.1748 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -124.3041 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.8942 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.1313 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 172.067 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0592 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.999 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6572 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2846 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.9675 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4452 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2437 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.2786 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8215 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1799 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1216 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8771 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0471 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.967 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4657 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4543 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.0116 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.9615 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9872 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.0629 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -177.7291 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 2.2993 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 2.2963 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -177.6753 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9922 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0962 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0065 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9052 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9576 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1316 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1213 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.7896 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8989 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.265 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.073 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.7631 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.9208 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0036 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0517 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9761 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0443 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9659 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.7946 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.127 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0021 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.962 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9255 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0386 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0066 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9876 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.9153 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0657 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0275 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9915 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9918 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0273 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751008 -1.717878 2.564716 2 9 0 -3.568996 -1.136235 1.734981 3 9 0 -7.011161 -1.111544 -1.434099 4 8 0 -0.872853 0.284373 -1.260937 5 7 0 -2.126664 2.041247 0.724842 6 7 0 1.549205 -1.019197 0.232250 7 7 0 -1.818832 2.740851 -0.389659 8 7 0 -3.479247 3.763355 0.741523 9 7 0 8.655389 0.942075 -1.668800 10 6 0 -1.560499 -0.211996 -0.139698 11 6 0 -0.887460 -1.564357 0.258231 12 6 0 -1.435344 0.802079 1.022190 13 6 0 -3.037913 -0.458881 -0.475620 14 6 0 -0.806241 -2.517899 -0.937026 15 6 0 0.477591 -1.385496 0.868395 16 6 0 -3.968927 -0.904548 0.464197 17 6 0 -3.519233 -0.247345 -1.769996 18 6 0 2.651309 -0.970688 1.057270 19 6 0 -5.304496 -1.131185 0.174326 20 6 0 -4.851242 -0.460909 -2.112334 21 6 0 -3.117573 2.662622 1.383033 22 6 0 2.403742 -1.319060 2.362874 23 6 0 -5.722948 -0.899783 -1.127789 24 6 0 3.947356 -0.565845 0.493271 25 6 0 -2.660254 3.761314 -0.336089 26 6 0 5.116542 -0.541504 1.269702 27 6 0 4.027004 -0.191473 -0.856704 28 6 0 6.327440 -0.154948 0.719756 29 6 0 5.232964 0.196779 -1.418447 30 6 0 6.393150 0.217667 -0.631507 31 6 0 7.639993 0.616892 -1.203328 32 1 0 -1.528569 -2.012033 1.023595 33 1 0 -0.376919 1.026117 1.177591 34 1 0 -1.856330 0.404376 1.945409 35 1 0 -0.152234 -2.106351 -1.707156 36 1 0 -1.797653 -2.681912 -1.366922 37 1 0 -0.405878 -3.483757 -0.618063 38 1 0 -1.069499 1.239933 -1.319499 39 1 0 -2.815155 0.087510 -2.523268 40 1 0 -5.989614 -1.475629 0.939708 41 1 0 -5.211311 -0.293242 -3.121108 42 1 0 -3.531318 2.288440 2.309143 43 1 0 3.086903 -1.363075 3.198970 44 1 0 -2.673941 4.525967 -1.100759 45 1 0 5.087965 -0.829035 2.315400 46 1 0 3.125135 -0.209207 -1.457966 47 1 0 7.224543 -0.140563 1.329385 48 1 0 5.282660 0.484797 -2.463207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437251 0.000000 3 F 8.752681 4.678908 0.000000 4 O 4.613193 4.273504 6.297411 0.000000 5 N 5.079090 3.632780 6.201567 2.932910 0.000000 6 N 2.562356 5.335530 8.721532 3.129739 4.808428 7 N 5.934027 4.754888 6.549205 2.772776 1.351413 8 N 7.159818 5.000099 6.400968 4.786068 2.189843 9 N 9.352927 12.858487 15.802316 9.559619 11.099115 10 C 3.863237 2.898740 5.674008 1.405850 2.478926 11 C 2.833375 3.091070 6.369359 2.392882 3.841059 12 C 3.675555 2.969445 6.386317 2.407713 1.449785 13 C 5.018430 2.372260 4.139004 2.420048 2.919267 14 C 3.915003 4.084290 6.381688 2.821716 5.029028 15 C 1.750069 4.145838 7.839511 3.024270 4.306427 16 C 5.229863 1.352226 3.591875 3.738354 3.484190 17 C 6.259964 3.616278 3.612924 2.746852 3.660754 18 C 2.538076 6.259304 9.979483 4.401020 5.657851 19 C 6.536612 2.334015 2.345234 4.868597 4.523937 20 C 7.405401 4.111210 2.355541 4.136170 4.661939 21 C 5.962472 3.841739 6.110695 4.205403 1.342097 22 C 1.712112 6.008434 10.153840 5.141894 5.873618 23 C 7.497731 3.590386 1.340955 4.994334 5.001516 24 C 3.979284 7.639551 11.140091 5.199474 6.613945 25 C 7.076222 5.394546 6.624255 4.017370 2.090197 26 C 4.703064 8.718301 12.438516 6.554316 7.709183 27 C 4.976763 8.081375 11.091483 4.939476 6.734534 28 C 6.078093 9.996652 13.545200 7.480666 8.734710 29 C 6.294397 9.444339 12.313836 6.108477 7.884153 30 C 6.767269 10.328488 13.493943 7.293519 8.817729 31 C 8.191912 11.719580 14.754560 8.519533 10.056551 32 H 2.767318 2.331616 6.075356 3.304925 4.108047 33 H 3.275033 3.895613 7.443365 2.596643 2.072939 34 H 3.418437 2.313220 6.347549 3.355932 2.059663 35 H 4.383565 4.946078 6.936070 2.536525 5.197648 36 H 4.783597 3.892117 5.445294 3.108912 5.176095 37 H 3.819266 4.588354 7.065626 3.850994 5.940553 38 H 5.210568 4.606898 6.391081 0.977341 2.437012 39 H 6.470280 4.494276 4.497831 2.324816 3.852444 40 H 6.937962 2.570416 2.609804 5.841376 5.228476 41 H 8.361066 5.195136 2.599053 4.755638 5.454926 42 H 5.869772 3.472676 6.138490 4.881516 2.131706 43 H 2.446338 6.818776 11.113032 6.187448 6.700149 44 H 8.009468 6.395551 7.120682 4.610932 3.131479 45 H 4.434117 8.681833 12.669940 7.039972 7.925860 46 H 4.908619 7.474335 10.176407 4.033156 6.116419 47 H 6.776476 10.846952 14.533923 8.512236 9.621374 48 H 7.118122 9.929971 12.439670 6.275027 8.214881 6 7 8 9 10 6 N 0.000000 7 N 5.086100 0.000000 8 N 6.958268 2.254343 0.000000 9 N 7.613043 10.704256 12.689312 0.000000 10 C 3.234221 2.974647 4.501284 10.393960 0.000000 11 C 2.497041 4.452194 5.944362 10.052941 1.562117 12 C 3.584492 2.428831 3.609081 10.444324 1.547254 13 C 4.675114 3.425176 4.416275 11.837215 1.535104 14 C 3.026787 5.383252 7.029696 10.100958 2.553786 15 C 1.298927 4.887023 6.494869 8.873067 2.558743 16 C 5.524195 4.317513 4.701704 12.935727 2.577759 17 C 5.503982 3.704864 4.732340 12.233004 2.548678 18 C 1.377549 5.987594 7.752069 6.865792 4.443835 19 C 6.854861 5.240285 5.254499 14.232846 3.867949 20 C 6.839188 4.734384 5.279326 13.586543 3.844767 21 C 6.054660 2.198928 1.324370 12.283183 3.606469 22 C 2.315104 6.472206 7.941617 7.774974 4.817019 23 C 7.399201 5.388986 5.502125 14.505919 4.333053 24 C 2.454544 6.705425 8.599885 5.395734 5.555387 25 C 6.394986 1.323708 1.353515 11.737461 4.127374 26 C 3.745716 7.850271 9.627999 4.833139 6.832121 27 C 2.830271 6.556710 8.633585 4.833878 5.633357 28 C 4.880175 8.716548 10.560524 3.511127 7.934828 29 C 4.215860 7.566937 9.658600 3.511571 6.924843 30 C 5.073431 8.594277 10.579287 2.592001 7.980415 31 C 6.468026 9.728445 11.718369 1.163373 9.298786 32 H 3.329362 4.967036 6.102443 10.940235 2.143456 33 H 2.964277 2.734173 4.160176 9.470564 2.160796 34 H 4.069293 3.303493 3.919941 11.128695 2.194334 35 H 2.799659 5.292326 7.177638 9.320332 2.833498 36 H 4.064902 5.510159 6.986757 11.067542 2.768177 37 H 3.258748 6.387046 7.988410 10.138964 3.502342 38 H 3.790674 1.918034 4.052450 9.735717 1.934195 39 H 5.278761 3.547557 4.961019 11.534026 2.710216 40 H 7.585685 6.077938 5.812759 15.070690 4.730638 41 H 7.581332 5.308055 5.863100 13.997163 4.714215 42 H 6.408250 3.228129 2.153025 12.890018 4.016607 43 H 3.359195 7.333942 8.685254 7.747060 5.836954 44 H 7.096529 2.103214 2.150372 11.896245 4.961016 45 H 4.110778 8.231967 9.847042 5.633578 7.114093 46 H 2.448769 5.855504 8.014790 5.652752 4.867546 47 H 5.846808 9.645740 11.408649 3.494073 8.907317 48 H 4.844189 7.734376 9.888895 3.495066 7.260375 11 12 13 14 15 11 C 0.000000 12 C 2.546336 0.000000 13 C 2.526868 2.530154 0.000000 14 C 1.531168 3.905963 3.071287 0.000000 15 C 1.505874 2.910061 3.876049 2.487992 0.000000 16 C 3.158039 3.105314 1.395946 3.816923 4.490680 17 C 3.574137 3.638707 1.397078 3.634498 4.922510 18 C 3.676111 4.454735 5.914299 4.280856 2.220988 19 C 4.439018 4.407575 2.451902 4.836566 5.829145 20 C 4.748552 4.805074 2.442744 4.687706 6.175441 21 C 4.909780 2.534112 3.633830 6.128843 5.438503 22 C 3.914295 4.586420 6.197464 4.757157 2.438840 23 C 5.073919 5.089430 2.798059 5.179642 6.532025 24 C 4.942440 5.578927 7.052954 5.334130 3.584942 25 C 5.644359 3.478850 4.239356 6.574724 6.147072 26 C 6.173925 6.692809 8.339551 6.622322 4.732149 27 C 5.223011 5.861282 7.080238 5.364603 4.123103 28 C 7.365746 7.827399 9.446223 7.695315 5.979721 29 C 6.585776 7.126670 8.350223 6.638768 5.508794 30 C 7.548147 8.022565 9.456582 7.707651 6.309807 31 C 8.922525 9.346067 10.756603 9.013141 7.720206 32 H 1.094174 2.815656 2.634017 2.149812 2.107443 33 H 2.795788 1.092980 3.466874 4.149213 2.577143 34 H 2.767885 1.089831 2.828911 4.236839 3.132218 35 H 2.167270 4.189828 3.543723 1.090961 2.747685 36 H 2.172211 4.239966 2.697134 1.092981 3.442974 37 H 2.164234 4.703043 4.012203 1.093120 2.718966 38 H 3.222796 2.410200 2.733633 3.786409 3.751432 39 H 3.765822 3.871015 2.130968 3.652404 4.951293 40 H 5.148228 5.092752 3.427750 5.610330 6.468226 41 H 5.633059 5.711792 3.427783 5.396661 7.033687 42 H 5.102967 2.873783 3.942858 6.408163 5.625382 43 H 4.948133 5.465983 7.199551 5.796261 3.498655 44 H 6.490794 4.461880 5.037060 7.289111 6.982485 45 H 6.362259 6.847370 8.599808 6.940619 4.864053 46 H 4.569757 5.288841 6.245838 4.588808 3.715521 47 H 8.305369 8.716455 10.424844 8.676511 6.876317 48 H 7.048095 7.574974 8.606564 6.958457 6.138912 16 17 18 19 20 16 C 0.000000 17 C 2.371869 0.000000 18 C 6.647077 6.825851 0.000000 19 C 1.385328 2.783653 8.006258 0.000000 20 C 2.759313 1.391780 8.160547 2.425597 0.000000 21 C 3.780710 4.309389 6.825471 4.542749 4.997964 22 C 6.662410 7.301426 1.373774 8.015109 8.567304 23 C 2.368762 2.386308 8.654923 1.387139 1.386293 24 C 7.923578 7.808570 1.470283 9.274594 9.176901 25 C 4.911553 4.343188 7.248861 5.584718 5.077661 26 C 9.128329 9.159854 2.511315 10.495028 10.526224 27 C 8.135611 7.601507 2.482541 9.435198 8.970644 28 C 10.326780 10.156987 3.780646 11.685566 11.535912 29 C 9.456853 8.770507 3.762592 10.739575 10.129425 30 C 10.480103 9.988380 4.273819 11.802698 11.361763 31 C 11.826345 11.206978 5.702428 13.134439 12.570557 32 H 2.737662 3.857592 4.307774 3.969228 4.824955 33 H 4.139918 4.492674 3.629307 5.471883 5.749297 34 H 2.893154 4.122406 4.795665 4.169476 5.116981 35 H 4.552608 3.846626 4.097759 5.571061 4.995230 36 H 3.350589 3.008891 5.347733 4.132572 3.848753 37 H 4.529781 4.636194 4.297516 5.491715 5.579580 38 H 4.023314 2.901059 4.937640 5.078278 4.221733 39 H 3.352659 1.084100 6.619838 3.867694 2.148321 40 H 2.153002 3.867034 8.656461 1.083437 3.411818 41 H 3.843387 2.165810 8.929645 3.401576 1.084153 42 H 3.713557 4.803096 7.100281 4.404025 5.371273 43 H 7.581158 8.341253 2.220493 8.922881 9.593643 44 H 5.797980 4.893558 7.951640 6.367811 5.534696 45 H 9.244454 9.545297 2.745952 10.615023 10.887065 46 H 7.382677 6.651800 2.670351 8.635571 8.007130 47 H 11.252822 11.182411 4.655924 12.621106 12.560758 48 H 9.802644 8.859452 4.629925 11.029771 10.183979 21 22 23 24 25 21 C 0.000000 22 C 6.877412 0.000000 23 C 5.077690 8.854582 0.000000 24 C 7.818433 2.538797 9.810919 0.000000 25 C 2.090848 7.664115 5.633179 7.941829 0.000000 26 C 8.836284 3.026368 11.107245 1.403722 9.031687 27 C 8.012943 3.777845 9.779404 1.403186 7.785562 28 C 9.878608 4.410260 12.213928 2.425888 9.860556 29 C 9.146592 4.959905 11.014488 2.426737 8.728133 30 C 10.024471 5.219504 12.177636 2.803734 9.726706 31 C 11.251644 6.624502 13.448948 4.232361 10.804378 32 H 4.950406 4.211526 4.843384 5.688450 6.038293 33 H 3.198677 3.825811 6.132202 4.658539 3.871195 34 H 2.647013 4.614404 5.108436 6.060759 4.137700 35 H 6.409805 4.870111 5.729251 4.901191 6.526827 36 H 6.153738 5.781043 4.317535 6.398686 6.581934 37 H 7.009683 4.633127 5.933631 5.357231 7.592942 38 H 3.677271 5.672012 5.125400 5.631679 3.139260 39 H 4.688480 7.286268 3.373036 7.433568 4.278385 40 H 5.056706 8.514595 2.162696 9.988512 6.335444 41 H 5.779979 9.440095 2.145456 9.849833 5.541087 42 H 1.081146 6.945638 5.174989 8.208222 3.150454 43 H 7.615732 1.080603 9.825933 2.949027 8.472651 44 H 3.136572 8.481978 6.223820 8.503472 1.081481 45 H 8.966149 2.728998 11.346206 2.165736 9.388109 46 H 7.435729 4.043637 8.881131 2.147222 7.105938 47 H 10.715414 5.069229 13.200441 3.408799 10.756750 48 H 9.492122 5.901959 11.172457 3.409934 8.851557 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.384968 2.789008 0.000000 29 C 2.790119 1.385870 2.427654 0.000000 30 C 2.412605 2.411795 1.403236 1.402049 0.000000 31 C 3.718274 3.718507 2.452914 2.452867 1.428628 32 H 6.810326 6.141202 8.078240 7.520689 8.394317 33 H 5.713496 5.001541 6.822973 6.236827 7.054095 34 H 7.069103 6.543736 8.293923 7.849632 8.644609 35 H 6.250635 4.675046 7.189162 5.864139 7.028522 36 H 7.703196 6.355253 8.761102 7.597309 8.719956 37 H 6.535874 5.526891 7.629436 6.781114 7.741285 38 H 6.938631 5.313892 7.798652 6.388976 7.563696 39 H 8.814426 7.047723 9.703764 8.124333 9.401519 40 H 11.150255 10.257133 12.389608 11.588964 12.596380 41 H 11.225213 9.512325 12.161995 10.593491 11.879505 42 H 9.158303 8.561588 10.280633 9.751032 10.556069 43 H 2.918302 4.324919 4.255249 5.325341 5.301185 44 H 9.591140 8.198564 10.307769 9.020085 10.049566 45 H 1.084885 3.405051 2.129970 3.874911 3.388710 46 H 3.393568 1.084066 3.873006 2.146935 3.397820 47 H 2.146621 3.873737 1.084735 3.410392 2.159778 48 H 3.874984 2.148224 3.410586 1.084872 2.158628 31 32 33 34 35 31 C 0.000000 32 H 9.794538 0.000000 33 H 8.372999 3.252748 0.000000 34 H 10.006990 2.606952 1.778978 0.000000 35 H 8.269746 3.059443 4.264341 4.748570 0.000000 36 H 9.998902 2.497141 4.716197 4.527710 1.776072 37 H 9.049525 2.474157 4.854295 4.877784 1.774177 38 H 8.732522 4.034367 2.600162 3.460763 3.491314 39 H 10.551426 4.317826 4.530159 4.581357 3.545449 40 H 13.954835 4.493961 6.149606 4.650794 6.440395 41 H 13.025446 5.804773 6.602338 6.116548 5.557057 42 H 11.829189 4.915049 3.581076 2.547074 6.845659 43 H 6.635595 5.143538 4.668219 5.397300 5.925752 44 H 11.030350 6.969232 4.766145 5.189907 7.121401 45 H 4.580939 6.844470 5.882274 7.062678 6.728460 46 H 4.596871 5.573625 4.553742 6.064193 3.795049 47 H 2.675999 8.956165 7.691971 9.118043 8.215945 48 H 2.676148 8.048900 6.751242 8.390920 6.068256 36 37 38 39 40 36 H 0.000000 37 H 1.772225 0.000000 38 H 3.989152 4.821375 0.000000 39 H 3.168935 4.710453 2.413390 0.000000 40 H 4.934389 6.134927 6.056882 4.951040 0.000000 41 H 4.520617 6.287829 4.769803 2.498790 4.300467 42 H 6.420549 7.187154 4.508543 5.358095 4.699658 43 H 6.815099 5.591650 6.668425 8.347604 9.354148 44 H 7.265827 8.338631 3.663345 4.662978 7.153764 45 H 8.025234 6.770160 7.443621 9.311931 11.181384 46 H 5.509664 4.888371 4.440060 6.042346 9.509537 47 H 9.753387 8.555281 8.815526 10.755952 13.287144 48 H 7.833308 7.177286 6.498325 8.107776 11.936802 41 42 43 44 45 41 H 0.000000 42 H 6.243003 0.000000 43 H 10.485622 7.610927 0.000000 44 H 5.809030 4.167619 9.292782 0.000000 45 H 11.658378 9.165737 2.251697 10.029624 0.000000 46 H 8.501143 8.045975 4.797908 7.495248 4.298277 47 H 13.209113 11.070165 4.702122 11.209910 2.451773 48 H 10.543320 10.184040 6.347931 9.027447 4.959753 46 47 48 46 H 0.000000 47 H 4.957741 0.000000 48 H 2.479327 4.306477 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740241 0.0623681 0.0595101 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5496862625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-98287.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2435 763. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20893649 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13483976D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.35D+02 1.06D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.33D+01 1.86D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.77D-01 1.64D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 4.23D-03 7.57D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 9.81D-06 2.63D-04. 130 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.62D-08 1.36D-05. 44 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.03D-11 3.83D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.04D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 897 with 147 vectors. Isotropic polarizability for W= 0.000000 367.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01085 -24.77524 -24.76539 -19.19439 -14.47636 Alpha occ. eigenvalues -- -14.41240 -14.38120 -14.37845 -14.37442 -10.31504 Alpha occ. eigenvalues -- -10.31121 -10.30106 -10.29104 -10.28846 -10.27089 Alpha occ. eigenvalues -- -10.26885 -10.26444 -10.26444 -10.26387 -10.25537 Alpha occ. eigenvalues -- -10.25017 -10.24363 -10.24229 -10.24141 -10.23748 Alpha occ. eigenvalues -- -10.23463 -10.23356 -10.23209 -10.23028 -10.22674 Alpha occ. eigenvalues -- -10.20335 -8.02730 -5.97371 -5.97006 -5.96746 Alpha occ. eigenvalues -- -1.26052 -1.25402 -1.12098 -1.05873 -0.99947 Alpha occ. eigenvalues -- -0.93856 -0.93350 -0.89924 -0.89817 -0.87599 Alpha occ. eigenvalues -- -0.84518 -0.82812 -0.81771 -0.79028 -0.78399 Alpha occ. 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eigenvalues -- 0.57128 0.57453 0.57653 0.58445 0.58550 Alpha virt. eigenvalues -- 0.58991 0.59232 0.59420 0.59887 0.60333 Alpha virt. eigenvalues -- 0.60846 0.61181 0.62017 0.62224 0.62931 Alpha virt. eigenvalues -- 0.63736 0.64834 0.65049 0.65741 0.65786 Alpha virt. eigenvalues -- 0.65881 0.66077 0.66503 0.66639 0.67805 Alpha virt. eigenvalues -- 0.68714 0.70003 0.71226 0.71431 0.72668 Alpha virt. eigenvalues -- 0.72869 0.73922 0.74583 0.74868 0.75973 Alpha virt. eigenvalues -- 0.77028 0.77625 0.78391 0.78570 0.79118 Alpha virt. eigenvalues -- 0.79366 0.80054 0.80143 0.80830 0.80920 Alpha virt. eigenvalues -- 0.81969 0.82242 0.82834 0.83164 0.83920 Alpha virt. eigenvalues -- 0.84153 0.84416 0.84744 0.85812 0.86442 Alpha virt. eigenvalues -- 0.87150 0.87303 0.87947 0.88177 0.88773 Alpha virt. eigenvalues -- 0.89180 0.89851 0.90410 0.90769 0.91709 Alpha virt. eigenvalues -- 0.92667 0.93438 0.94292 0.95159 0.95508 Alpha virt. eigenvalues -- 0.95759 0.96164 0.97604 0.98144 0.98996 Alpha 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Alpha virt. eigenvalues -- 1.71922 1.73412 1.74829 1.74967 1.75553 Alpha virt. eigenvalues -- 1.76314 1.76853 1.77216 1.78009 1.79727 Alpha virt. eigenvalues -- 1.80091 1.80474 1.80971 1.81455 1.81716 Alpha virt. eigenvalues -- 1.81919 1.83055 1.84760 1.85520 1.86089 Alpha virt. eigenvalues -- 1.87052 1.88290 1.89370 1.89969 1.90897 Alpha virt. eigenvalues -- 1.91513 1.91932 1.92411 1.92986 1.93338 Alpha virt. eigenvalues -- 1.93401 1.94061 1.95109 1.95752 1.96534 Alpha virt. eigenvalues -- 1.96588 1.97651 1.97959 1.98161 2.00068 Alpha virt. eigenvalues -- 2.00493 2.00908 2.02875 2.03737 2.05166 Alpha virt. eigenvalues -- 2.05234 2.06091 2.06237 2.06552 2.08225 Alpha virt. eigenvalues -- 2.08329 2.09803 2.10678 2.11454 2.12301 Alpha virt. eigenvalues -- 2.12533 2.12949 2.14400 2.15247 2.16300 Alpha virt. eigenvalues -- 2.17530 2.18320 2.19976 2.21313 2.22166 Alpha virt. eigenvalues -- 2.22845 2.24078 2.24581 2.25998 2.26117 Alpha virt. eigenvalues -- 2.26707 2.27392 2.27935 2.28423 2.29669 Alpha virt. eigenvalues -- 2.30003 2.30956 2.31051 2.32064 2.33304 Alpha virt. eigenvalues -- 2.34673 2.35160 2.36131 2.37109 2.38135 Alpha virt. eigenvalues -- 2.38780 2.40015 2.40069 2.40934 2.41312 Alpha virt. eigenvalues -- 2.42116 2.43926 2.45374 2.45795 2.47018 Alpha virt. eigenvalues -- 2.47950 2.49072 2.49230 2.50040 2.50346 Alpha virt. eigenvalues -- 2.50918 2.52771 2.53774 2.54394 2.55881 Alpha virt. eigenvalues -- 2.57117 2.57283 2.57966 2.58495 2.58877 Alpha virt. eigenvalues -- 2.59238 2.59383 2.60316 2.61223 2.61383 Alpha virt. eigenvalues -- 2.61750 2.64171 2.64769 2.65858 2.66373 Alpha virt. eigenvalues -- 2.67930 2.68475 2.68789 2.69140 2.70323 Alpha virt. eigenvalues -- 2.71972 2.73186 2.75254 2.76057 2.76414 Alpha virt. eigenvalues -- 2.77457 2.78707 2.79580 2.80614 2.82506 Alpha virt. eigenvalues -- 2.83413 2.83664 2.84461 2.87182 2.89035 Alpha virt. eigenvalues -- 2.90159 2.91601 2.91781 2.94196 2.94499 Alpha virt. eigenvalues -- 2.96740 2.98405 3.01667 3.04530 3.05545 Alpha virt. eigenvalues -- 3.06029 3.07295 3.09142 3.10912 3.13331 Alpha virt. eigenvalues -- 3.14297 3.18570 3.19197 3.20006 3.20347 Alpha virt. eigenvalues -- 3.24437 3.26288 3.27028 3.31336 3.32490 Alpha virt. eigenvalues -- 3.36262 3.36988 3.39626 3.40960 3.46189 Alpha virt. eigenvalues -- 3.47488 3.48287 3.48668 3.50554 3.52653 Alpha virt. eigenvalues -- 3.55023 3.56759 3.57754 3.78813 3.80003 Alpha virt. eigenvalues -- 3.84429 3.97509 4.03336 4.06604 4.07948 Alpha virt. eigenvalues -- 4.09307 4.10985 4.14873 4.15570 4.16431 Alpha virt. eigenvalues -- 4.18078 4.19641 4.23248 4.29382 4.32845 Alpha virt. eigenvalues -- 4.36726 4.37980 4.42181 4.43547 4.43936 Alpha virt. eigenvalues -- 4.44782 4.49121 4.53504 4.59923 4.64816 Alpha virt. eigenvalues -- 4.65058 4.76620 4.87470 4.91796 5.31911 Alpha virt. eigenvalues -- 5.71204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.336139 -0.000068 -0.000000 0.000007 0.000013 -0.083080 2 F -0.000068 9.099288 -0.000001 0.000014 -0.000390 -0.000000 3 F -0.000000 -0.000001 9.085357 0.000000 -0.000000 -0.000000 4 O 0.000007 0.000014 0.000000 8.234233 -0.005571 0.003568 5 N 0.000013 -0.000390 -0.000000 -0.005571 6.758628 0.000007 6 N -0.083080 -0.000000 -0.000000 0.003568 0.000007 6.905074 7 N -0.000001 -0.000002 -0.000000 -0.019401 0.257661 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000018 -0.074932 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001891 0.001070 0.000000 0.223619 -0.035623 -0.003300 11 C -0.064677 -0.006673 -0.000000 -0.064272 0.003735 -0.062975 12 C 0.002513 -0.003810 -0.000000 -0.043923 0.227192 -0.003348 13 C -0.000194 -0.059130 0.000023 -0.055262 -0.008948 0.000029 14 C 0.003263 0.000091 -0.000000 -0.003109 -0.000080 -0.006220 15 C 0.294158 -0.000002 0.000000 -0.003325 0.000306 0.437408 16 C -0.000063 0.273102 0.003349 0.003075 -0.000204 -0.000001 17 C 0.000004 0.002959 0.003239 -0.007445 0.001091 0.000001 18 C -0.087586 0.000000 -0.000000 0.000318 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0.000002 0.000275 0.000002 -0.000135 20 C -0.000000 0.000024 0.000001 0.000005 0.000001 -0.000026 21 C -0.000000 -0.000002 0.001548 -0.002289 -0.000000 0.000000 22 C -0.000000 0.000094 -0.000112 -0.000031 0.000030 0.000002 23 C 0.000000 -0.000021 -0.000000 -0.000009 -0.000000 -0.000004 24 C 0.001100 0.000003 -0.000025 0.000000 -0.000026 -0.000000 25 C 0.000000 0.000000 0.000171 -0.000262 -0.000000 -0.000000 26 C 0.004978 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004661 0.000000 -0.000001 0.000000 -0.000016 0.000000 28 C -0.040827 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C -0.041173 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.244945 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.663723 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.551882 0.000279 0.001858 0.004394 -0.002884 33 H -0.000000 0.000279 0.513523 -0.020662 0.000016 -0.000001 34 H -0.000000 0.001858 -0.020662 0.509149 -0.000001 -0.000002 35 H -0.000000 0.004394 0.000016 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0.000000 -0.000022 -0.001610 -0.000969 0.000000 4 O 0.000187 0.285694 0.020436 0.000000 0.000004 0.000001 5 N 0.000001 -0.008841 0.000057 0.000000 -0.000001 -0.040426 6 N -0.000319 0.000028 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.058015 0.000070 0.000000 -0.000001 0.002804 8 N 0.000000 0.000341 -0.000001 0.000000 0.000000 -0.029073 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004681 -0.028651 -0.012810 -0.000078 -0.000090 -0.000024 11 C -0.031301 0.006128 -0.000004 0.000002 0.000001 0.000007 12 C -0.000063 -0.008704 0.000535 0.000001 0.000001 0.001511 13 C 0.000019 -0.000248 -0.037739 0.004954 0.003516 0.000057 14 C 0.385905 -0.000022 0.000345 0.000000 -0.000001 -0.000000 15 C -0.002501 0.000004 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000045 0.000019 0.004894 -0.029112 0.000274 0.000123 17 C 0.000006 0.000502 0.370562 -0.000152 -0.030220 0.000002 18 C -0.000066 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000151 0.363597 0.005317 -0.000008 20 C 0.000002 -0.000050 -0.028075 0.005168 0.374124 0.000002 21 C 0.000000 0.001255 -0.000000 0.000001 -0.000000 0.393213 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002883 -0.029027 -0.034958 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000437 0.000014 -0.000000 0.000000 0.005467 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 -0.004334 -0.000180 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000001 0.000403 -0.000020 -0.000000 -0.000000 -0.000045 34 H -0.000007 0.000099 -0.000040 -0.000000 0.000000 0.001549 35 H -0.027152 -0.000145 0.000039 0.000000 -0.000000 -0.000000 36 H -0.026601 -0.000049 0.000005 -0.000001 -0.000003 -0.000000 37 H 0.554375 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343759 -0.000190 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000190 0.521682 0.000010 -0.004333 0.000000 40 H 0.000000 -0.000000 0.000010 0.507237 -0.000108 0.000002 41 H 0.000000 0.000001 -0.004333 -0.000108 0.521337 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000002 -0.000000 0.464681 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 -0.000098 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -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 -0.029159 0.000000 -0.000025 0.000125 -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 0.000218 -0.000000 -0.000000 5 N 0.000000 0.004927 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003888 -0.000000 0.000012 0.017593 0.000001 -0.000003 7 N 0.000000 -0.046937 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039847 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000530 0.000520 10 C 0.000001 0.000002 0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000061 0.000000 0.000000 12 C 0.000000 -0.000126 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 0.000009 -0.000000 -0.000000 15 C 0.002429 -0.000000 0.000001 -0.000429 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.005025 0.000000 -0.010508 -0.010862 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005863 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363398 -0.000000 0.004471 0.000671 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005886 0.000000 -0.033697 -0.040610 0.002600 0.002825 25 C 0.000000 0.404210 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002377 -0.000000 0.374273 0.004470 -0.027535 0.000461 27 C -0.000188 0.000000 0.004510 0.376352 0.000532 -0.027832 28 C 0.000084 0.000000 -0.032419 0.000432 0.379964 0.003839 29 C 0.000002 -0.000000 0.000492 -0.033925 0.003758 0.380624 30 C 0.000000 -0.000000 0.003404 0.003579 -0.039321 -0.040230 31 C 0.000000 0.000000 -0.000199 -0.000182 -0.005267 -0.005435 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000012 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000186 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 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000098 -0.000000 -0.000000 0.000000 0.000000 43 H 0.462151 -0.000000 0.002290 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495642 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002290 -0.000000 0.532381 -0.000129 -0.004227 0.000015 46 H -0.000009 -0.000000 -0.000129 0.520085 0.000014 -0.004216 47 H -0.000001 -0.000000 -0.004227 0.000014 0.516263 -0.000129 48 H 0.000000 0.000000 0.000015 -0.004216 -0.000129 0.517751 Mulliken charges: 1 1 S 0.309588 2 F -0.298944 3 F -0.297779 4 O -0.583325 5 N -0.285020 6 N -0.467866 7 N -0.328905 8 N -0.516075 9 N -0.539433 10 C 0.215255 11 C -0.149180 12 C -0.113501 13 C -0.008436 14 C -0.381793 15 C 0.035079 16 C 0.338746 17 C -0.153592 18 C 0.256493 19 C -0.241204 20 C -0.191322 21 C 0.277383 22 C -0.392280 23 C 0.360963 24 C 0.054471 25 C 0.209877 26 C -0.158302 27 C -0.148316 28 C -0.117940 29 C -0.111425 30 C 0.037991 31 C 0.280558 32 H 0.163875 33 H 0.197901 34 H 0.184635 35 H 0.161111 36 H 0.144980 37 H 0.146070 38 H 0.351296 39 H 0.161609 40 H 0.179557 41 H 0.166108 42 H 0.200056 43 H 0.203688 44 H 0.176378 45 H 0.159356 46 H 0.166674 47 H 0.172979 48 H 0.171964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309588 2 F -0.298944 3 F -0.297779 4 O -0.232029 5 N -0.285020 6 N -0.467866 7 N -0.328905 8 N -0.516075 9 N -0.539433 10 C 0.215255 11 C 0.014695 12 C 0.269035 13 C -0.008436 14 C 0.070368 15 C 0.035079 16 C 0.338746 17 C 0.008017 18 C 0.256493 19 C -0.061647 20 C -0.025214 21 C 0.477438 22 C -0.188593 23 C 0.360963 24 C 0.054471 25 C 0.386254 26 C 0.001054 27 C 0.018358 28 C 0.055039 29 C 0.060540 30 C 0.037991 31 C 0.280558 APT charges: 1 1 S -0.206915 2 F -0.662165 3 F -0.706957 4 O -0.909199 5 N -0.323426 6 N -0.669971 7 N -0.439222 8 N -0.631146 9 N -0.632743 10 C 0.705903 11 C 0.050582 12 C 0.290829 13 C -0.269681 14 C -0.013264 15 C 0.496756 16 C 0.740903 17 C 0.044238 18 C 0.084333 19 C -0.283943 20 C -0.220912 21 C 0.399979 22 C -0.042573 23 C 0.849230 24 C 0.417584 25 C 0.325438 26 C -0.233685 27 C -0.261258 28 C 0.088692 29 C 0.118772 30 C -0.198324 31 C 0.546408 32 H 0.010847 33 H -0.010601 34 H 0.063450 35 H 0.037062 36 H -0.002906 37 H -0.010725 38 H 0.518973 39 H 0.116201 40 H 0.110286 41 H 0.076878 42 H 0.119667 43 H 0.131297 44 H 0.081643 45 H 0.063317 46 H 0.111010 47 H 0.065752 48 H 0.063588 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.206915 2 F -0.662165 3 F -0.706957 4 O -0.390226 5 N -0.323426 6 N -0.669971 7 N -0.439222 8 N -0.631146 9 N -0.632743 10 C 0.705903 11 C 0.061428 12 C 0.343678 13 C -0.269681 14 C 0.010167 15 C 0.496756 16 C 0.740903 17 C 0.160438 18 C 0.084333 19 C -0.173656 20 C -0.144034 21 C 0.519646 22 C 0.088724 23 C 0.849230 24 C 0.417584 25 C 0.407081 26 C -0.170368 27 C -0.150248 28 C 0.154443 29 C 0.182360 30 C -0.198324 31 C 0.546408 Electronic spatial extent (au): = 17445.1515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4262 Y= -3.3169 Z= 5.5223 Tot= 8.4227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.1309 YY= -190.2541 ZZ= -164.8620 XY= -4.6275 XZ= 25.9436 YZ= -6.0342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0486 YY= 11.8283 ZZ= 37.2203 XY= -4.6275 XZ= 25.9436 YZ= -6.0342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -629.6994 YYY= 8.9274 ZZZ= -34.9737 XYY= 11.4732 XXY= -137.7524 XXZ= 229.6842 XZZ= -26.9516 YZZ= 15.0231 YYZ= -36.8028 XYZ= 26.1022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25663.9794 YYYY= -3001.7519 ZZZZ= -1930.2074 XXXY= -664.2083 XXXZ= 1693.3322 YYYX= 371.6092 YYYZ= 19.5695 ZZZX= 44.8850 ZZZY= 132.4590 XXYY= -3895.7435 XXZZ= -3369.8621 YYZZ= -814.5419 XXYZ= 87.0671 YYXZ= 60.0934 ZZXY= -47.7888 N-N= 3.090549686262D+03 E-N=-1.038107854627D+04 KE= 1.781231824236D+03 Exact polarizability: 497.969 48.554 234.012 -40.148 -61.596 371.838 Approx polarizability: 551.206 55.155 271.184 -53.691 -81.552 478.748 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3722 -3.8666 -0.0014 -0.0012 -0.0007 3.8026 Low frequencies --- 7.4784 12.4752 22.3946 Diagonal vibrational polarizability: 83.8164007 310.9860887 76.7230322 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 4.4832 12.2708 22.3083 Red. masses -- 4.1810 7.5862 7.7426 Frc consts -- 0.0000 0.0007 0.0023 IR Inten -- 0.1291 0.5063 0.4041 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.03 0.01 0.02 0.15 0.06 -0.03 0.03 -0.10 2 9 -0.00 0.04 0.02 -0.04 -0.04 -0.03 0.10 0.01 0.02 3 9 -0.01 0.01 0.02 0.07 -0.09 -0.15 -0.07 -0.07 0.21 4 8 0.01 -0.04 -0.01 0.02 0.08 0.08 -0.08 0.05 -0.12 5 7 0.03 0.00 -0.04 -0.10 0.01 0.08 -0.03 0.02 -0.05 6 7 -0.01 -0.02 0.02 0.02 0.03 0.02 0.03 0.05 -0.07 7 7 0.04 -0.02 -0.06 -0.09 0.04 0.10 -0.12 0.02 -0.07 8 7 0.05 0.02 -0.07 -0.16 -0.04 0.07 -0.10 -0.03 0.02 9 7 -0.04 0.10 0.01 0.05 -0.20 -0.11 0.16 -0.12 0.18 10 6 0.00 -0.02 -0.00 -0.00 0.05 0.05 -0.01 0.04 -0.08 11 6 -0.01 -0.02 0.02 0.02 0.06 0.04 0.02 0.04 -0.12 12 6 0.02 0.00 -0.02 -0.07 0.03 0.07 0.02 0.04 -0.09 13 6 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.03 0.01 -0.01 14 6 -0.02 -0.04 0.04 0.04 0.06 0.04 0.05 0.08 -0.15 15 6 -0.01 -0.02 0.02 0.02 0.08 0.04 0.01 0.05 -0.10 16 6 -0.00 0.02 0.02 -0.01 -0.03 -0.04 0.03 -0.00 0.04 17 6 0.00 -0.03 0.00 0.05 0.02 -0.02 -0.10 -0.01 0.01 18 6 -0.00 -0.03 0.01 0.02 0.05 0.02 0.01 0.03 -0.04 19 6 -0.00 0.03 0.02 0.01 -0.06 -0.09 0.02 -0.03 0.12 20 6 -0.00 -0.02 0.01 0.07 -0.01 -0.06 -0.11 -0.03 0.09 21 6 0.04 0.03 -0.05 -0.14 -0.04 0.06 -0.02 -0.02 0.00 22 6 0.00 -0.04 0.01 0.02 0.12 0.03 -0.02 0.02 -0.05 23 6 -0.00 0.00 0.02 0.05 -0.06 -0.10 -0.05 -0.04 0.14 24 6 -0.01 -0.01 0.01 0.03 0.00 -0.01 0.04 0.01 -0.00 25 6 0.05 -0.01 -0.07 -0.13 0.01 0.09 -0.16 -0.01 -0.03 26 6 0.03 -0.22 -0.05 0.07 -0.16 -0.06 0.02 -0.08 0.02 27 6 -0.06 0.21 0.07 -0.00 0.11 0.02 0.08 0.07 0.02 28 6 0.03 -0.19 -0.05 0.07 -0.21 -0.09 0.05 -0.11 0.07 29 6 -0.07 0.24 0.07 -0.00 0.06 -0.01 0.11 0.04 0.06 30 6 -0.03 0.04 0.01 0.04 -0.10 -0.06 0.10 -0.05 0.09 31 6 -0.04 0.07 0.01 0.04 -0.15 -0.09 0.13 -0.09 0.13 32 1 -0.01 0.00 0.03 0.03 0.04 0.04 0.03 0.01 -0.14 33 1 0.02 -0.01 -0.03 -0.08 0.06 0.10 0.03 0.07 -0.15 34 1 0.01 0.02 -0.01 -0.08 -0.00 0.05 0.09 0.03 -0.07 35 1 -0.01 -0.06 0.03 0.02 0.08 0.04 0.06 0.11 -0.13 36 1 -0.02 -0.04 0.04 0.04 0.03 0.05 0.06 0.09 -0.17 37 1 -0.03 -0.04 0.05 0.06 0.07 0.04 0.05 0.08 -0.17 38 1 0.02 -0.04 -0.03 -0.01 0.08 0.09 -0.11 0.05 -0.11 39 1 0.00 -0.05 -0.01 0.07 0.05 0.01 -0.15 -0.00 -0.03 40 1 -0.01 0.05 0.03 -0.00 -0.10 -0.12 0.07 -0.03 0.16 41 1 -0.00 -0.04 0.01 0.10 -0.01 -0.07 -0.17 -0.05 0.11 42 1 0.04 0.05 -0.04 -0.15 -0.07 0.04 0.05 -0.03 0.03 43 1 0.00 -0.03 0.01 0.02 0.16 0.04 -0.04 0.01 -0.04 44 1 0.06 -0.02 -0.09 -0.13 0.02 0.10 -0.23 -0.01 -0.03 45 1 0.08 -0.42 -0.11 0.10 -0.26 -0.09 -0.01 -0.13 0.01 46 1 -0.10 0.36 0.11 -0.03 0.22 0.06 0.10 0.14 -0.00 47 1 0.06 -0.35 -0.10 0.10 -0.33 -0.13 0.04 -0.18 0.09 48 1 -0.11 0.42 0.11 -0.03 0.14 0.01 0.15 0.09 0.08 4 5 6 A A A Frequencies -- 34.7797 39.5429 48.1697 Red. masses -- 9.3148 7.7970 7.3588 Frc consts -- 0.0066 0.0072 0.0101 IR Inten -- 0.2226 1.8939 0.3345 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.00 0.03 0.03 -0.14 -0.03 -0.07 0.21 0.03 2 9 0.01 0.03 0.00 -0.05 0.35 0.07 -0.01 0.07 -0.01 3 9 -0.02 0.35 0.04 0.07 -0.13 -0.07 -0.02 0.08 -0.01 4 8 0.07 -0.06 0.01 0.02 0.04 -0.00 0.02 -0.08 -0.05 5 7 -0.05 -0.08 -0.01 -0.01 0.04 0.02 0.04 -0.08 0.01 6 7 0.04 -0.04 0.02 -0.01 0.03 0.01 0.01 -0.13 -0.05 7 7 -0.10 -0.08 -0.03 -0.15 0.02 -0.03 -0.12 -0.12 -0.05 8 7 -0.28 -0.26 -0.12 -0.08 -0.01 0.10 0.15 0.01 0.24 9 7 0.00 0.06 -0.02 -0.02 0.04 -0.00 -0.02 0.08 0.04 10 6 0.05 -0.05 0.01 0.02 0.06 0.00 0.01 -0.07 -0.05 11 6 0.04 -0.04 0.03 -0.01 0.05 0.02 0.01 -0.08 -0.05 12 6 0.03 -0.03 -0.00 0.05 0.07 -0.01 0.06 -0.08 -0.05 13 6 0.05 -0.01 -0.00 0.02 0.06 0.00 0.01 -0.05 -0.04 14 6 0.03 -0.06 0.05 -0.04 0.02 0.04 0.02 -0.08 -0.05 15 6 0.04 -0.03 0.03 -0.00 0.01 0.01 -0.01 -0.05 -0.04 16 6 0.02 0.06 0.00 -0.01 0.18 0.03 -0.01 0.03 -0.02 17 6 0.06 0.02 0.00 0.07 -0.12 -0.05 0.02 -0.10 -0.06 18 6 0.04 -0.02 0.01 0.01 -0.06 -0.01 -0.02 0.01 -0.01 19 6 -0.00 0.17 0.02 0.00 0.13 0.01 -0.02 0.08 -0.01 20 6 0.03 0.13 0.01 0.09 -0.19 -0.07 0.02 -0.07 -0.05 21 6 -0.16 -0.19 -0.07 0.03 0.02 0.10 0.20 -0.01 0.19 22 6 0.05 -0.00 0.02 0.04 -0.17 -0.03 -0.07 0.21 0.03 23 6 0.00 0.22 0.02 0.05 -0.06 -0.05 -0.01 0.03 -0.02 24 6 0.04 -0.02 0.00 0.01 -0.04 -0.01 -0.01 -0.02 -0.02 25 6 -0.24 -0.18 -0.09 -0.18 -0.01 0.02 -0.04 -0.06 0.09 26 6 0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.01 27 6 0.03 -0.02 0.00 0.01 -0.05 -0.01 -0.01 -0.02 -0.02 28 6 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.00 29 6 0.02 -0.01 -0.00 0.00 -0.04 -0.01 -0.01 -0.01 -0.01 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.01 0.04 -0.01 -0.01 0.02 -0.00 -0.01 0.04 0.02 32 1 0.04 -0.02 0.04 -0.02 0.08 0.03 -0.00 -0.08 -0.06 33 1 0.03 0.03 -0.04 0.06 0.10 -0.08 0.07 -0.08 -0.11 34 1 0.08 -0.04 0.01 0.12 0.07 0.02 0.11 -0.09 -0.03 35 1 0.04 -0.08 0.04 -0.04 -0.00 0.02 0.03 -0.08 -0.04 36 1 0.03 -0.06 0.05 -0.05 0.03 0.05 0.02 -0.07 -0.06 37 1 0.03 -0.06 0.06 -0.05 0.02 0.05 0.01 -0.08 -0.05 38 1 0.03 -0.06 -0.02 -0.04 0.02 -0.05 -0.04 -0.10 -0.09 39 1 0.07 -0.03 -0.00 0.10 -0.22 -0.07 0.04 -0.17 -0.07 40 1 -0.02 0.23 0.03 -0.02 0.23 0.03 -0.03 0.15 0.01 41 1 0.04 0.17 0.02 0.12 -0.34 -0.11 0.02 -0.11 -0.06 42 1 -0.14 -0.21 -0.07 0.13 0.04 0.15 0.35 0.03 0.27 43 1 0.05 0.02 0.02 0.06 -0.26 -0.05 -0.10 0.36 0.07 44 1 -0.31 -0.21 -0.11 -0.29 -0.04 -0.00 -0.13 -0.07 0.09 45 1 0.05 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.06 -0.02 46 1 0.02 -0.03 0.01 0.01 -0.08 -0.01 -0.00 -0.02 -0.02 47 1 0.04 0.02 -0.01 -0.00 0.03 0.00 -0.02 -0.02 0.00 48 1 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 -0.00 0.01 -0.00 7 8 9 A A A Frequencies -- 55.9756 64.9772 71.3311 Red. masses -- 9.3001 6.1909 7.0768 Frc consts -- 0.0172 0.0154 0.0212 IR Inten -- 1.1480 0.3200 0.6758 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.16 0.01 -0.05 0.04 -0.03 0.11 -0.01 -0.04 2 9 -0.00 0.01 0.03 -0.01 0.17 0.05 -0.17 0.01 0.04 3 9 0.02 -0.09 0.00 0.00 -0.03 0.03 -0.08 0.09 -0.06 4 8 -0.01 0.05 0.04 -0.00 -0.00 -0.02 -0.07 -0.06 0.06 5 7 -0.01 0.05 0.02 0.07 -0.05 0.05 -0.06 -0.03 0.02 6 7 0.02 -0.15 -0.07 -0.01 -0.04 -0.04 -0.01 0.05 -0.07 7 7 0.08 0.08 0.06 0.26 0.09 0.19 0.01 -0.04 0.03 8 7 -0.09 -0.01 -0.09 -0.07 -0.16 -0.06 0.05 0.06 0.00 9 7 -0.02 0.39 0.18 0.01 -0.09 -0.00 0.21 -0.05 0.19 10 6 -0.01 0.05 0.03 0.01 -0.02 -0.02 -0.07 -0.06 0.06 11 6 -0.02 0.04 0.02 -0.00 -0.05 -0.07 -0.03 -0.02 0.09 12 6 -0.02 0.05 0.04 0.05 -0.06 0.01 -0.11 -0.05 0.05 13 6 -0.01 0.05 0.03 0.00 0.00 -0.00 -0.07 -0.08 0.03 14 6 -0.08 0.03 0.02 0.01 -0.00 -0.10 -0.10 -0.10 0.15 15 6 -0.00 0.00 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.02 16 6 -0.00 0.01 0.03 -0.01 0.08 0.03 -0.11 -0.01 0.02 17 6 -0.02 0.06 0.04 0.02 -0.09 -0.02 -0.02 -0.12 0.01 18 6 0.03 -0.15 -0.08 -0.04 0.04 -0.01 0.03 0.05 -0.11 19 6 0.01 -0.03 0.02 -0.01 0.08 0.04 -0.12 0.05 -0.01 20 6 -0.01 0.02 0.03 0.02 -0.11 -0.01 -0.02 -0.08 -0.03 21 6 -0.11 -0.01 -0.08 -0.12 -0.20 -0.10 -0.04 0.03 0.00 22 6 0.01 -0.00 -0.04 -0.06 0.10 -0.00 0.09 0.02 -0.11 23 6 0.00 -0.04 0.02 0.00 -0.02 0.02 -0.07 0.02 -0.03 24 6 0.05 -0.23 -0.09 -0.04 0.05 -0.00 0.03 0.06 -0.11 25 6 0.03 0.05 -0.01 0.17 0.02 0.12 0.08 0.01 0.02 26 6 0.04 -0.21 -0.07 -0.04 0.04 0.00 0.01 0.04 -0.07 27 6 0.08 -0.25 -0.10 -0.03 0.06 -0.00 0.09 0.07 -0.10 28 6 0.03 -0.12 -0.03 -0.03 0.03 0.01 0.03 0.02 -0.02 29 6 0.07 -0.16 -0.05 -0.02 0.05 0.00 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.02 0.02 0.01 0.09 0.03 -0.01 31 6 0.01 0.16 0.08 -0.01 -0.03 0.00 0.14 -0.00 0.07 32 1 -0.01 0.05 0.04 -0.01 -0.07 -0.09 0.03 0.02 0.16 33 1 -0.03 0.05 0.06 0.06 -0.07 -0.01 -0.11 -0.07 0.10 34 1 -0.04 0.05 0.03 0.07 -0.08 0.01 -0.15 -0.03 0.04 35 1 -0.11 0.02 -0.01 0.02 0.02 -0.08 -0.19 -0.14 0.05 36 1 -0.10 0.04 0.06 0.01 0.02 -0.12 -0.14 -0.17 0.25 37 1 -0.08 0.03 0.01 -0.00 -0.02 -0.13 -0.03 -0.07 0.18 38 1 0.03 0.06 0.06 0.08 0.02 0.05 -0.06 -0.06 0.06 39 1 -0.02 0.09 0.04 0.03 -0.15 -0.04 0.02 -0.18 0.02 40 1 0.01 -0.07 0.01 -0.02 0.15 0.06 -0.16 0.11 -0.02 41 1 -0.01 0.02 0.03 0.02 -0.19 -0.03 0.02 -0.10 -0.05 42 1 -0.19 -0.04 -0.13 -0.29 -0.33 -0.23 -0.08 0.05 -0.01 43 1 0.01 0.04 -0.04 -0.08 0.16 0.02 0.13 0.01 -0.14 44 1 0.08 0.06 0.01 0.28 0.11 0.20 0.15 0.02 0.02 45 1 0.02 -0.23 -0.08 -0.05 0.03 -0.00 -0.03 0.03 -0.07 46 1 0.09 -0.29 -0.12 -0.03 0.07 -0.00 0.11 0.09 -0.14 47 1 0.01 -0.07 0.00 -0.03 0.01 0.01 0.01 0.00 0.02 48 1 0.08 -0.14 -0.05 -0.01 0.05 0.00 0.16 0.07 -0.05 10 11 12 A A A Frequencies -- 94.7195 123.9303 137.8387 Red. masses -- 5.7615 4.1597 7.9883 Frc consts -- 0.0305 0.0376 0.0894 IR Inten -- 3.0897 3.8997 7.2203 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 0.02 0.01 -0.00 0.02 0.01 -0.04 0.06 2 9 -0.04 -0.01 -0.02 0.09 -0.01 -0.07 0.13 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.11 0.07 4 8 -0.07 0.03 -0.04 0.02 -0.06 -0.12 0.07 0.04 0.05 5 7 -0.10 -0.01 -0.04 -0.01 0.02 -0.07 -0.06 0.01 -0.01 6 7 0.05 0.08 0.07 -0.02 0.04 0.02 -0.08 0.05 0.05 7 7 -0.00 0.06 0.03 0.00 0.15 0.02 -0.03 0.01 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.01 0.12 -0.00 0.06 -0.00 9 7 -0.08 0.12 -0.13 -0.00 0.00 0.02 0.09 -0.02 0.38 10 6 -0.04 -0.02 -0.04 0.02 0.00 -0.09 0.04 0.01 0.01 11 6 0.06 0.03 -0.03 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.11 -0.02 -0.04 0.04 0.04 -0.13 -0.04 0.02 0.02 13 6 -0.02 -0.11 -0.05 0.02 0.00 -0.08 0.07 -0.04 -0.03 14 6 0.21 0.07 -0.06 -0.10 -0.17 0.21 0.14 0.08 -0.04 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.00 0.07 16 6 -0.04 -0.03 -0.03 0.05 -0.01 -0.06 0.09 -0.03 -0.01 17 6 -0.02 -0.20 -0.07 -0.02 0.02 -0.06 0.09 -0.12 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.01 0.01 -0.07 0.05 -0.00 19 6 -0.06 0.04 0.01 0.04 -0.02 -0.02 0.09 0.00 0.02 20 6 -0.04 -0.15 -0.05 -0.03 0.02 -0.02 0.09 -0.12 -0.02 21 6 -0.08 0.01 -0.03 -0.04 -0.08 -0.01 -0.04 0.04 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 0.00 -0.00 0.01 0.00 23 6 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.08 -0.01 0.02 24 6 0.06 -0.04 0.07 -0.01 0.00 0.00 -0.11 0.03 -0.08 25 6 0.07 0.11 0.07 -0.01 0.13 0.13 0.00 0.04 0.00 26 6 0.08 -0.05 0.04 -0.01 -0.00 -0.00 -0.10 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 0.00 -0.14 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.01 -0.01 -0.00 -0.11 -0.03 -0.15 29 6 0.02 -0.07 0.03 -0.01 -0.01 -0.00 -0.15 -0.04 -0.14 30 6 0.04 -0.05 0.01 -0.01 -0.01 -0.00 -0.14 -0.05 -0.16 31 6 -0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.07 -0.03 0.01 32 1 0.05 -0.04 -0.08 -0.03 0.16 0.12 -0.04 -0.05 -0.06 33 1 -0.12 -0.00 0.01 0.04 0.07 -0.19 -0.06 0.05 0.07 34 1 -0.14 -0.03 -0.06 0.11 0.03 -0.10 -0.07 0.02 0.00 35 1 0.24 0.15 0.00 -0.12 -0.32 0.10 0.23 0.14 0.06 36 1 0.25 0.02 -0.14 -0.12 -0.22 0.29 0.19 0.10 -0.17 37 1 0.25 0.09 -0.07 -0.10 -0.13 0.35 0.11 0.06 -0.06 38 1 -0.08 0.03 -0.02 0.06 -0.06 -0.15 0.03 0.03 0.04 39 1 -0.01 -0.26 -0.09 -0.05 0.02 -0.09 0.10 -0.16 -0.06 40 1 -0.07 0.14 0.04 0.07 -0.04 0.00 0.08 0.05 0.04 41 1 -0.03 -0.20 -0.05 -0.07 0.03 -0.01 0.07 -0.16 -0.02 42 1 -0.14 -0.03 -0.08 -0.04 -0.20 -0.06 -0.06 0.05 -0.01 43 1 0.03 -0.13 0.06 0.03 -0.05 -0.01 0.03 0.00 -0.02 44 1 0.16 0.17 0.13 -0.01 0.23 0.23 0.03 0.05 0.01 45 1 0.11 -0.03 0.05 -0.00 0.00 0.00 -0.08 0.02 -0.11 46 1 0.03 -0.07 0.08 -0.01 -0.00 0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.04 -0.01 -0.00 -0.01 -0.00 -0.09 -0.03 -0.18 48 1 0.00 -0.08 0.03 -0.01 -0.01 -0.00 -0.17 -0.06 -0.15 13 14 15 A A A Frequencies -- 144.2971 161.0290 184.8236 Red. masses -- 7.9688 6.4383 6.9278 Frc consts -- 0.0978 0.0984 0.1394 IR Inten -- 6.9045 3.6444 1.9885 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.10 0.05 0.01 -0.10 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.03 -0.10 -0.07 -0.05 -0.09 -0.05 -0.03 0.15 -0.06 4 8 -0.07 -0.07 -0.08 -0.06 -0.05 -0.08 -0.12 0.04 -0.07 5 7 0.13 -0.03 0.02 0.03 0.00 -0.04 0.25 0.15 0.05 6 7 -0.06 0.26 0.09 0.04 -0.14 0.06 -0.00 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.01 9 7 -0.01 0.21 0.12 0.12 -0.16 0.11 -0.01 -0.03 0.01 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.00 0.03 0.00 0.01 -0.01 0.08 0.01 12 6 0.11 -0.04 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.05 0.03 0.02 -0.05 0.01 0.00 -0.02 -0.01 0.09 14 6 0.15 0.00 0.02 0.21 0.06 -0.03 -0.06 0.07 0.02 15 6 -0.02 0.10 0.06 0.02 -0.00 0.09 -0.01 0.05 -0.00 16 6 -0.07 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.07 0.12 0.04 -0.08 0.09 0.02 0.04 -0.15 0.04 18 6 -0.04 0.23 0.07 0.07 -0.18 0.02 0.00 -0.03 -0.01 19 6 -0.06 -0.00 -0.03 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.07 0.13 0.02 -0.09 0.11 0.02 0.07 -0.19 -0.03 21 6 0.10 -0.09 0.02 0.02 -0.05 -0.01 0.15 -0.00 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.05 -0.01 23 6 -0.06 0.01 -0.02 -0.08 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.02 0.11 0.02 0.04 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.01 -0.01 0.03 0.03 -0.10 -0.01 -0.03 26 6 0.01 -0.00 -0.02 0.05 -0.00 -0.04 -0.01 -0.01 0.00 27 6 -0.01 -0.00 -0.02 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.03 -0.16 -0.08 -0.01 0.14 -0.06 -0.02 0.02 0.01 29 6 0.02 -0.16 -0.07 -0.08 0.11 -0.03 -0.02 0.01 0.01 30 6 0.03 -0.19 -0.09 -0.06 0.17 -0.06 -0.02 0.03 0.01 31 6 0.01 -0.05 -0.02 -0.01 0.06 -0.03 -0.02 0.01 0.01 32 1 -0.00 -0.03 -0.02 -0.01 -0.05 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.12 0.05 0.00 -0.13 0.23 0.00 -0.17 34 1 0.17 -0.04 -0.01 0.09 0.02 -0.04 0.27 0.15 0.03 35 1 0.21 0.02 0.08 0.35 0.09 0.11 -0.09 0.07 -0.01 36 1 0.19 -0.02 -0.08 0.28 0.11 -0.21 -0.07 0.06 0.06 37 1 0.14 0.01 0.05 0.13 0.03 -0.01 -0.04 0.08 0.01 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.09 0.04 -0.06 39 1 -0.08 0.16 0.05 -0.10 0.13 0.02 0.08 -0.20 0.06 40 1 -0.06 -0.05 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.07 0.18 0.02 -0.09 0.17 0.03 0.13 -0.26 -0.06 42 1 0.14 -0.10 0.04 0.04 -0.09 -0.03 0.24 -0.04 0.06 43 1 0.02 0.03 0.02 0.10 -0.14 0.02 0.00 -0.09 -0.02 44 1 -0.06 -0.11 -0.02 -0.03 0.06 0.06 -0.27 -0.06 -0.07 45 1 0.00 0.05 -0.01 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.02 0.04 0.00 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.21 -0.10 0.01 0.20 -0.09 -0.02 0.03 0.01 48 1 0.02 -0.21 -0.08 -0.14 0.14 -0.02 -0.02 0.02 0.01 16 17 18 A A A Frequencies -- 200.6535 211.9956 225.6953 Red. masses -- 5.9276 4.0046 1.5479 Frc consts -- 0.1406 0.1060 0.0465 IR Inten -- 2.7764 4.3192 0.1006 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 -0.01 0.06 0.03 0.03 -0.02 0.03 -0.03 2 9 -0.10 -0.04 0.15 0.02 0.00 0.00 -0.01 0.02 0.04 3 9 0.09 0.02 -0.11 0.02 0.01 0.00 0.04 0.01 -0.02 4 8 -0.03 -0.12 -0.04 0.01 -0.04 0.01 -0.02 -0.01 -0.01 5 7 -0.09 0.01 -0.17 0.01 -0.00 -0.00 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.02 -0.11 0.04 -0.03 -0.00 0.06 -0.02 7 7 -0.08 0.14 -0.09 0.00 0.00 -0.00 -0.01 -0.01 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.01 0.02 -0.00 0.01 9 7 -0.01 0.05 -0.00 -0.11 -0.02 -0.12 -0.03 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.03 -0.00 0.04 0.02 0.01 -0.01 12 6 0.03 0.08 -0.09 0.01 0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.14 0.01 0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.01 -0.11 0.16 0.02 0.03 0.06 -0.01 0.02 15 6 0.02 -0.13 -0.02 -0.06 0.04 0.06 0.00 0.06 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.00 0.01 -0.01 0.03 17 6 0.07 0.01 0.14 0.01 0.00 0.00 0.03 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 -0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.01 0.01 0.00 0.03 0.03 0.02 21 6 -0.06 -0.02 -0.08 0.01 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.02 0.05 -0.02 -0.11 -0.00 -0.04 -0.03 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.01 -0.07 -0.02 -0.13 -0.01 -0.02 -0.01 25 6 -0.03 0.18 0.06 -0.00 -0.00 0.01 0.01 0.00 0.01 26 6 -0.01 0.03 0.01 -0.15 -0.05 -0.02 -0.02 -0.02 0.00 27 6 -0.00 0.03 0.00 0.02 0.01 -0.11 -0.01 -0.02 -0.01 28 6 0.00 -0.03 0.00 -0.10 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.02 -0.00 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.02 -0.06 -0.00 0.01 0.01 0.14 -0.03 0.02 0.02 31 6 0.01 -0.03 -0.00 -0.00 -0.01 0.12 -0.03 0.01 0.02 32 1 0.01 -0.12 -0.04 -0.06 -0.03 -0.01 0.04 -0.01 0.00 33 1 0.02 0.18 -0.16 0.01 0.00 -0.02 -0.00 0.02 -0.02 34 1 0.10 0.14 -0.03 0.02 0.01 0.01 0.02 -0.01 -0.01 35 1 0.14 -0.02 0.01 0.45 -0.04 0.25 -0.36 0.23 -0.21 36 1 0.01 0.23 -0.24 0.27 0.18 -0.27 -0.01 -0.47 0.34 37 1 -0.21 -0.08 -0.15 -0.07 -0.04 0.12 0.58 0.18 -0.06 38 1 -0.01 -0.13 -0.11 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.01 0.18 0.02 0.01 0.00 0.04 0.02 0.05 40 1 -0.06 -0.03 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.01 41 1 0.14 0.11 0.06 0.01 0.01 0.00 0.03 0.06 0.03 42 1 -0.06 -0.12 -0.12 0.01 -0.02 0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.04 0.11 -0.06 -0.17 0.00 -0.09 -0.03 44 1 -0.01 0.28 0.16 -0.00 0.00 0.01 0.03 0.02 0.02 45 1 -0.02 0.03 0.01 -0.25 -0.08 -0.03 -0.03 -0.03 0.00 46 1 0.00 0.05 -0.00 0.08 0.03 -0.20 -0.02 -0.03 -0.01 47 1 0.00 -0.06 0.00 -0.15 -0.05 0.21 -0.02 0.01 0.01 48 1 0.03 -0.04 -0.01 0.20 0.05 0.05 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 239.1654 239.9754 277.0351 Red. masses -- 3.0992 5.1652 6.6454 Frc consts -- 0.1044 0.1753 0.3005 IR Inten -- 0.5731 0.5617 0.7479 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.04 0.09 0.04 -0.02 0.04 -0.08 -0.04 0.09 2 9 0.00 0.08 -0.04 0.06 -0.22 -0.08 0.07 0.00 -0.00 3 9 -0.07 0.04 0.04 0.02 -0.17 -0.03 0.04 0.03 -0.02 4 8 0.03 -0.01 0.03 0.01 -0.03 0.01 -0.01 -0.11 -0.01 5 7 0.04 0.04 -0.00 0.01 0.01 -0.02 -0.03 -0.07 -0.05 6 7 -0.02 -0.11 0.02 -0.01 -0.04 0.01 -0.14 0.18 0.11 7 7 0.01 0.05 -0.01 -0.00 0.03 -0.01 -0.01 -0.05 -0.03 8 7 -0.03 -0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.03 9 7 -0.02 0.03 -0.02 -0.01 0.01 -0.01 0.15 -0.07 -0.10 10 6 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.03 -0.02 0.02 11 6 -0.02 -0.04 0.02 -0.01 -0.02 0.01 -0.09 -0.01 0.03 12 6 0.02 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.02 -0.03 13 6 -0.01 -0.00 -0.05 -0.02 0.05 -0.00 -0.01 0.02 0.01 14 6 -0.05 0.08 -0.08 -0.01 0.03 -0.04 -0.16 0.15 -0.09 15 6 -0.00 -0.11 0.05 -0.00 -0.04 0.03 -0.11 0.04 0.09 16 6 -0.00 -0.03 -0.06 -0.03 0.14 0.02 0.01 0.00 0.01 17 6 -0.04 -0.00 -0.04 -0.01 0.00 -0.01 0.02 0.00 -0.00 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.07 0.09 0.05 19 6 0.01 -0.12 -0.05 -0.09 0.38 0.09 0.02 -0.02 0.01 20 6 -0.05 -0.00 -0.02 -0.01 -0.05 -0.02 0.03 -0.02 -0.00 21 6 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.07 -0.02 22 6 0.04 0.08 0.02 0.02 0.03 0.01 -0.08 0.04 0.05 23 6 -0.03 -0.05 -0.02 -0.04 0.12 0.03 0.04 -0.01 0.00 24 6 -0.02 0.04 -0.03 -0.01 0.01 -0.02 0.00 -0.09 -0.04 25 6 -0.03 0.02 -0.00 -0.01 0.02 0.01 0.04 -0.01 0.03 26 6 -0.04 0.02 -0.01 -0.02 0.01 -0.00 0.05 -0.14 -0.10 27 6 0.01 0.04 -0.02 0.00 0.01 -0.01 0.09 -0.14 -0.06 28 6 -0.01 -0.02 0.02 -0.01 -0.01 0.01 0.04 0.04 -0.04 29 6 0.03 -0.00 0.00 0.02 -0.00 0.00 0.09 0.02 -0.01 30 6 0.02 -0.04 0.02 0.01 -0.01 0.01 0.08 0.20 0.00 31 6 0.02 -0.03 0.02 0.01 -0.01 0.01 0.11 0.18 -0.01 32 1 -0.04 -0.07 -0.01 -0.01 -0.05 -0.01 -0.11 -0.04 -0.00 33 1 0.03 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.01 -0.08 34 1 0.02 0.06 0.01 -0.01 0.02 -0.01 0.06 -0.01 -0.00 35 1 -0.42 0.38 -0.24 -0.28 0.24 -0.16 -0.22 0.26 -0.07 36 1 -0.13 -0.21 0.21 -0.06 -0.21 0.17 -0.20 0.24 -0.04 37 1 0.37 0.18 -0.30 0.31 0.13 -0.16 -0.16 0.08 -0.27 38 1 0.03 -0.01 0.01 0.01 -0.03 -0.02 0.04 -0.10 -0.05 39 1 -0.06 0.03 -0.06 0.00 -0.10 -0.04 0.03 -0.01 0.01 40 1 0.03 -0.13 -0.04 -0.10 0.43 0.11 0.01 -0.03 -0.00 41 1 -0.07 0.05 -0.00 0.04 -0.26 -0.07 0.02 -0.04 -0.00 42 1 0.04 -0.00 0.01 0.01 -0.02 -0.01 -0.02 -0.09 -0.04 43 1 0.06 0.18 0.01 0.04 0.07 -0.00 -0.06 -0.03 0.03 44 1 -0.07 0.02 -0.01 -0.03 0.03 0.02 0.07 0.02 0.06 45 1 -0.06 0.02 -0.01 -0.03 0.00 -0.01 0.10 -0.22 -0.12 46 1 0.02 0.06 -0.05 0.01 0.02 -0.03 0.14 -0.19 -0.13 47 1 -0.03 -0.04 0.04 -0.02 -0.02 0.03 0.01 0.03 0.01 48 1 0.07 -0.01 0.00 0.03 -0.00 0.00 0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 284.0436 286.5409 300.9378 Red. masses -- 7.2522 4.5961 8.4991 Frc consts -- 0.3447 0.2223 0.4535 IR Inten -- 0.6517 0.3807 5.8146 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.06 -0.06 -0.10 -0.09 -0.05 -0.03 0.07 -0.08 2 9 -0.04 0.00 -0.00 -0.03 -0.00 -0.01 -0.20 -0.05 -0.00 3 9 -0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.10 -0.05 0.14 4 8 -0.01 0.07 -0.02 0.08 0.00 0.09 0.42 -0.13 0.24 5 7 -0.00 -0.00 0.00 0.06 0.11 0.04 0.05 -0.01 -0.14 6 7 0.09 0.10 -0.02 -0.03 -0.05 -0.02 0.02 0.14 -0.03 7 7 -0.00 -0.00 -0.00 0.01 0.11 0.02 -0.00 0.07 -0.11 8 7 0.00 0.00 -0.01 -0.07 0.03 -0.02 0.01 -0.06 0.07 9 7 -0.12 -0.17 0.05 0.08 -0.02 -0.05 -0.02 -0.01 0.03 10 6 0.03 0.01 -0.02 0.00 -0.02 0.03 0.07 -0.03 0.08 11 6 0.08 0.01 -0.03 -0.01 -0.07 -0.01 0.00 -0.01 0.06 12 6 0.00 -0.00 0.00 -0.01 0.03 0.04 0.01 0.02 0.01 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.01 14 6 -0.07 -0.02 -0.02 0.22 -0.16 0.07 -0.04 0.11 -0.04 15 6 0.11 -0.01 -0.05 -0.03 -0.07 -0.02 0.02 0.10 -0.04 16 6 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.02 0.01 -0.05 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.05 0.15 0.02 -0.05 0.04 0.02 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 20 6 -0.02 0.01 -0.00 -0.02 0.01 0.00 -0.04 -0.02 -0.02 21 6 -0.00 0.01 -0.00 0.02 0.09 0.02 0.07 -0.11 -0.05 22 6 0.07 0.29 0.04 -0.12 0.13 0.04 0.01 -0.11 -0.05 23 6 -0.03 0.00 -0.01 -0.02 0.00 -0.00 -0.06 -0.02 -0.02 24 6 0.05 -0.09 0.01 -0.01 -0.03 -0.02 0.02 -0.01 0.02 25 6 -0.00 -0.00 -0.01 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.03 -0.20 0.02 0.02 -0.06 -0.05 0.02 -0.00 0.03 27 6 -0.04 -0.19 -0.01 0.05 -0.05 -0.03 -0.01 -0.01 0.03 28 6 -0.04 -0.00 0.05 0.02 0.02 -0.03 0.00 0.00 0.00 29 6 -0.10 -0.04 0.01 0.05 0.01 -0.01 -0.03 -0.00 0.01 30 6 -0.16 0.15 0.09 0.05 0.09 -0.01 -0.03 -0.01 -0.00 31 6 -0.19 0.12 0.09 0.06 0.08 -0.01 -0.04 -0.01 -0.00 32 1 0.10 0.05 0.01 -0.02 -0.08 -0.03 0.06 -0.06 0.08 33 1 -0.01 0.00 0.03 -0.00 -0.03 0.07 0.01 -0.01 0.09 34 1 -0.02 -0.02 -0.02 -0.07 0.08 0.03 -0.09 0.11 0.00 35 1 -0.03 -0.13 -0.05 0.22 -0.12 0.09 -0.02 0.17 0.02 36 1 -0.10 0.12 0.01 0.29 -0.42 0.00 -0.05 0.23 -0.06 37 1 -0.21 -0.08 -0.01 0.39 -0.03 0.23 -0.10 0.05 -0.15 38 1 -0.04 0.07 0.02 0.05 -0.01 0.05 0.35 -0.17 -0.01 39 1 -0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.03 41 1 -0.02 0.03 -0.00 -0.02 0.02 0.00 -0.01 -0.02 -0.03 42 1 -0.00 0.01 0.00 0.05 0.10 0.04 0.12 -0.22 -0.07 43 1 0.06 0.40 0.06 -0.17 0.22 0.08 0.01 -0.23 -0.06 44 1 0.00 -0.00 -0.01 -0.13 0.01 -0.05 -0.08 0.13 0.11 45 1 0.03 -0.34 -0.02 0.05 -0.12 -0.06 0.02 0.02 0.03 46 1 -0.06 -0.31 0.03 0.07 -0.08 -0.06 -0.03 -0.02 0.05 47 1 -0.01 0.02 -0.00 0.01 0.00 -0.01 0.02 0.02 -0.02 48 1 -0.07 -0.05 0.01 0.03 -0.01 -0.02 -0.04 -0.00 0.01 25 26 27 A A A Frequencies -- 320.5221 341.9684 358.4650 Red. masses -- 8.1423 6.8577 4.4639 Frc consts -- 0.4928 0.4725 0.3380 IR Inten -- 2.5792 10.8994 3.8107 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.10 -0.00 0.01 0.00 -0.00 -0.03 -0.03 2 9 -0.27 -0.09 0.09 0.21 0.07 -0.03 0.06 -0.02 -0.04 3 9 0.00 -0.02 0.16 -0.02 0.03 -0.20 -0.09 0.08 -0.09 4 8 0.02 0.39 -0.05 -0.05 0.24 0.22 0.07 0.01 0.02 5 7 -0.03 -0.11 -0.12 0.09 -0.04 -0.19 -0.11 -0.09 -0.02 6 7 -0.04 -0.06 0.05 -0.00 0.01 0.00 0.02 -0.07 -0.03 7 7 -0.03 -0.07 -0.09 0.01 0.07 -0.17 -0.04 -0.11 -0.00 8 7 0.08 -0.05 0.03 0.05 -0.10 0.07 0.06 0.02 0.01 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.10 0.11 -0.11 -0.06 -0.03 0.08 0.04 0.07 0.03 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.05 0.03 12 6 0.02 -0.04 -0.04 -0.08 -0.06 0.04 0.16 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.07 0.00 -0.04 0.20 0.07 14 6 -0.01 -0.08 0.04 -0.00 -0.04 0.02 0.07 0.03 0.07 15 6 -0.04 -0.04 0.06 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.10 0.06 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.06 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.04 -0.02 -0.04 -0.05 0.01 0.09 -0.02 -0.18 0.02 21 6 0.03 -0.12 -0.06 0.13 -0.15 -0.09 -0.07 -0.05 -0.02 22 6 -0.02 0.03 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.03 -0.06 -0.01 0.06 -0.07 -0.11 0.00 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.03 0.05 0.01 0.08 -0.02 0.02 26 6 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.00 -0.00 0.01 0.01 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 29 6 0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 32 1 -0.11 0.21 -0.11 0.02 -0.04 0.01 -0.02 0.07 0.04 33 1 -0.01 0.00 0.09 -0.07 -0.19 0.16 0.16 0.30 -0.29 34 1 -0.09 -0.10 -0.11 -0.28 0.14 0.02 0.45 0.07 0.12 35 1 -0.04 -0.19 -0.05 0.06 -0.10 0.04 0.08 0.06 0.09 36 1 -0.02 -0.16 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.02 -0.02 0.17 -0.07 -0.06 0.06 0.15 0.08 0.13 38 1 -0.10 0.39 0.13 -0.25 0.21 0.24 0.10 0.01 -0.00 39 1 0.03 0.06 0.03 -0.06 -0.02 0.01 -0.11 0.14 0.04 40 1 0.06 0.04 -0.06 -0.07 -0.00 0.11 -0.00 -0.09 0.05 41 1 0.08 -0.03 -0.06 -0.09 0.02 0.10 0.01 -0.29 -0.01 42 1 0.03 -0.17 -0.08 0.22 -0.29 -0.11 -0.13 -0.03 -0.04 43 1 -0.02 0.07 0.04 0.01 -0.02 -0.01 -0.04 0.13 0.03 44 1 0.07 0.04 0.06 -0.12 0.14 0.10 0.17 0.01 0.05 45 1 -0.07 -0.01 -0.06 0.01 0.00 0.00 0.01 -0.01 0.00 46 1 0.05 0.04 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 -0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 388.0799 401.2685 406.4841 Red. masses -- 6.3631 4.9227 2.9822 Frc consts -- 0.5646 0.4670 0.2903 IR Inten -- 0.6475 6.7239 0.4419 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 0.01 0.01 0.01 2 9 -0.00 -0.00 0.05 -0.00 0.02 -0.00 -0.00 -0.00 0.01 3 9 -0.07 0.01 -0.22 -0.01 -0.07 -0.05 0.00 0.02 -0.01 4 8 0.24 0.07 -0.05 0.03 0.02 -0.02 0.01 -0.01 -0.01 5 7 -0.03 0.03 0.09 -0.01 -0.03 0.01 0.01 0.01 0.00 6 7 -0.00 0.09 0.08 0.05 -0.09 -0.03 -0.01 0.01 0.00 7 7 -0.01 -0.00 0.08 0.01 -0.05 0.02 0.00 0.01 -0.00 8 7 -0.04 0.06 -0.04 0.03 -0.02 -0.00 -0.01 -0.00 0.00 9 7 -0.00 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.13 0.01 -0.11 0.04 0.04 -0.00 -0.00 0.00 -0.02 11 6 0.07 -0.04 -0.15 0.03 0.15 0.13 -0.00 -0.01 -0.02 12 6 0.07 0.02 -0.05 0.05 0.04 -0.04 -0.03 -0.02 0.00 13 6 0.06 -0.09 -0.01 0.06 -0.18 -0.04 -0.01 0.03 0.00 14 6 -0.06 -0.14 -0.13 -0.01 0.22 0.15 -0.00 -0.02 -0.02 15 6 0.01 -0.02 0.01 0.03 0.04 0.02 -0.01 0.00 0.00 16 6 0.02 -0.05 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.05 -0.10 0.04 0.03 -0.19 -0.04 -0.01 0.03 0.01 18 6 0.01 0.02 0.04 0.01 -0.04 0.01 0.00 -0.01 -0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.01 0.00 -0.01 0.01 20 6 -0.09 0.02 0.15 -0.05 0.16 0.07 0.00 -0.03 0.00 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 0.01 0.00 0.00 22 6 0.03 -0.10 0.02 -0.06 0.08 0.04 0.01 -0.02 -0.01 23 6 -0.12 -0.00 0.10 -0.06 0.11 0.04 0.01 -0.02 0.00 24 6 -0.03 0.02 -0.05 -0.02 -0.01 -0.04 0.00 0.01 0.00 25 6 -0.01 -0.00 -0.02 0.03 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 0.00 -0.04 -0.03 -0.03 -0.04 0.04 -0.19 -0.05 27 6 -0.00 -0.01 -0.06 -0.01 0.06 -0.03 -0.04 0.20 0.06 28 6 -0.03 -0.03 -0.00 -0.03 0.05 0.01 -0.04 0.20 0.05 29 6 0.02 0.01 -0.02 0.02 -0.03 -0.03 0.04 -0.19 -0.05 30 6 0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.01 0.00 -0.01 -0.00 32 1 0.01 0.01 -0.17 0.02 0.22 0.16 -0.01 -0.01 -0.03 33 1 0.06 0.11 -0.10 0.06 0.09 -0.17 -0.04 -0.05 0.08 34 1 0.17 -0.09 -0.05 0.18 0.01 0.02 -0.10 -0.03 -0.04 35 1 -0.12 -0.27 -0.25 0.00 0.27 0.19 -0.01 -0.03 -0.03 36 1 -0.13 -0.09 0.01 -0.00 0.26 0.13 -0.00 -0.03 -0.01 37 1 -0.12 -0.15 -0.09 -0.01 0.20 0.09 0.00 -0.02 -0.01 38 1 0.21 0.07 -0.02 -0.01 0.01 -0.04 0.03 -0.01 -0.01 39 1 -0.11 -0.11 -0.02 0.03 -0.28 -0.07 -0.02 0.05 0.01 40 1 0.04 -0.01 0.18 0.02 0.00 0.03 0.00 -0.00 0.01 41 1 -0.13 0.06 0.17 -0.07 0.26 0.09 -0.00 -0.05 -0.00 42 1 -0.09 0.17 0.06 -0.02 -0.02 0.01 0.01 0.00 0.00 43 1 0.05 -0.21 0.01 -0.12 0.17 0.09 0.01 0.02 -0.00 44 1 0.02 -0.05 -0.07 0.06 -0.04 0.01 -0.02 0.00 -0.00 45 1 -0.08 0.01 -0.04 -0.04 -0.09 -0.06 0.09 -0.43 -0.11 46 1 0.02 -0.02 -0.10 -0.01 0.13 -0.03 -0.08 0.40 0.11 47 1 -0.04 -0.06 0.02 -0.06 0.10 0.05 -0.08 0.41 0.11 48 1 0.06 0.02 -0.02 0.05 -0.06 -0.03 0.08 -0.43 -0.11 31 32 33 A A A Frequencies -- 411.8202 445.8707 468.7206 Red. masses -- 2.7117 5.9410 5.2010 Frc consts -- 0.2710 0.6959 0.6732 IR Inten -- 1.9487 0.3190 0.6432 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.01 -0.09 -0.00 -0.03 -0.00 0.04 -0.00 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 -0.00 -0.00 -0.00 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.04 -0.00 -0.00 -0.01 4 8 -0.08 0.06 0.11 -0.08 -0.07 0.01 -0.01 0.00 -0.02 5 7 -0.04 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 6 7 -0.01 0.05 0.01 0.22 0.00 0.13 0.01 -0.12 -0.05 7 7 -0.02 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 0.01 0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.01 -0.00 -0.06 -0.02 -0.03 0.03 -0.12 -0.03 10 6 -0.02 -0.05 0.09 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 0.01 -0.08 -0.01 0.14 0.00 -0.00 -0.02 0.02 0.04 12 6 0.16 0.07 0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 0.01 -0.05 0.00 -0.00 0.02 0.03 0.01 0.01 -0.00 14 6 -0.01 -0.07 -0.05 -0.02 -0.01 -0.00 0.02 0.04 0.04 15 6 0.00 -0.03 -0.01 0.15 0.02 -0.02 0.01 -0.06 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 0.04 -0.06 -0.01 -0.01 0.10 0.04 0.00 -0.01 -0.01 18 6 -0.01 0.02 0.00 0.13 -0.01 0.18 -0.02 0.06 -0.01 19 6 -0.01 0.02 -0.06 -0.02 0.02 -0.03 0.01 -0.01 0.00 20 6 0.01 0.07 -0.04 0.03 -0.06 -0.04 -0.01 0.00 0.01 21 6 -0.04 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 -0.01 0.01 -0.07 0.19 0.02 -0.14 -0.05 23 6 -0.01 0.05 -0.05 0.00 -0.05 -0.05 -0.01 0.01 0.01 24 6 -0.00 0.01 0.01 -0.04 0.07 -0.15 -0.06 0.31 0.10 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 0.01 -0.03 -0.01 -0.12 0.01 -0.13 0.00 0.02 0.02 27 6 -0.00 0.02 0.01 -0.02 0.05 -0.20 -0.00 0.03 0.03 28 6 -0.00 0.02 0.00 -0.08 -0.03 -0.00 0.04 -0.19 -0.05 29 6 0.01 -0.03 -0.01 0.06 0.02 -0.10 0.03 -0.19 -0.04 30 6 -0.00 0.01 0.00 -0.01 0.00 0.03 -0.02 0.10 0.02 31 6 -0.00 0.01 0.00 0.03 -0.00 0.15 -0.06 0.30 0.06 32 1 0.03 -0.12 -0.02 0.22 -0.03 0.04 -0.03 0.04 0.04 33 1 0.20 0.23 -0.44 -0.03 -0.02 0.15 -0.02 -0.01 0.05 34 1 0.55 0.19 0.24 -0.12 0.02 0.02 -0.06 -0.02 -0.03 35 1 0.00 -0.09 -0.05 -0.06 -0.09 -0.09 0.02 0.09 0.08 36 1 -0.01 -0.04 -0.05 -0.08 0.10 0.10 0.04 0.02 0.01 37 1 -0.04 -0.09 -0.06 -0.10 -0.05 -0.03 0.05 0.06 0.03 38 1 -0.19 0.05 0.14 -0.07 -0.07 -0.03 0.01 0.01 -0.02 39 1 0.07 -0.10 -0.00 -0.02 0.18 0.07 -0.00 -0.03 -0.02 40 1 -0.04 0.00 -0.09 -0.05 0.09 -0.04 0.02 -0.02 0.01 41 1 0.05 0.11 -0.05 0.08 -0.06 -0.06 -0.01 0.00 0.01 42 1 -0.06 0.04 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 0.03 -0.11 -0.03 -0.13 -0.13 0.31 0.04 -0.14 -0.06 44 1 0.06 0.02 -0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 0.02 -0.07 -0.01 -0.24 -0.04 -0.15 0.06 -0.18 -0.04 46 1 -0.01 0.04 0.02 0.03 0.05 -0.27 0.03 -0.17 -0.02 47 1 -0.00 0.04 0.01 -0.12 -0.09 0.05 0.10 -0.46 -0.13 48 1 0.01 -0.08 -0.02 0.19 0.01 -0.09 0.08 -0.48 -0.12 34 35 36 A A A Frequencies -- 481.9161 518.4053 528.3111 Red. masses -- 3.1274 6.6656 5.5948 Frc consts -- 0.4279 1.0554 0.9201 IR Inten -- 8.9496 4.9052 26.7417 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.02 0.23 0.00 0.20 0.03 -0.04 0.16 3 9 0.00 -0.02 -0.00 -0.22 -0.05 0.02 0.15 0.03 0.01 4 8 -0.00 -0.03 -0.01 0.06 0.00 -0.05 0.12 0.03 0.12 5 7 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.02 6 7 0.02 0.00 0.02 -0.02 -0.00 -0.02 0.05 -0.06 0.05 7 7 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 9 7 -0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.05 -0.02 0.00 10 6 -0.01 0.03 0.01 0.05 0.03 -0.03 -0.18 -0.03 -0.09 11 6 -0.01 0.00 -0.04 0.02 0.03 -0.02 -0.09 0.03 -0.04 12 6 -0.02 0.00 0.04 -0.02 -0.01 0.01 -0.02 -0.04 -0.15 13 6 -0.04 0.19 0.05 -0.01 -0.04 0.13 -0.19 -0.01 -0.07 14 6 0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.21 0.05 0.02 -0.05 0.17 -0.04 -0.02 0.14 17 6 0.04 -0.19 -0.04 -0.04 -0.05 0.15 -0.13 0.00 -0.13 18 6 0.02 -0.00 0.02 -0.02 0.00 -0.03 0.06 -0.04 0.05 19 6 0.03 -0.15 -0.04 0.03 0.06 -0.21 -0.00 -0.02 0.04 20 6 -0.02 0.10 0.02 -0.01 0.05 -0.21 -0.09 0.02 -0.17 21 6 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.02 -0.01 0.01 -0.03 0.03 0.02 0.07 23 6 -0.03 0.12 0.02 -0.09 0.05 -0.26 0.11 0.03 -0.01 24 6 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.03 0.03 -0.03 25 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.01 29 6 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.00 -0.04 30 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 31 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.02 0.02 0.07 32 1 -0.00 -0.01 -0.04 -0.00 0.05 -0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.02 0.16 -0.05 -0.02 0.19 0.05 -0.06 -0.57 34 1 -0.13 -0.01 -0.01 -0.16 -0.07 -0.09 0.33 0.03 0.03 35 1 0.01 -0.07 -0.04 -0.01 -0.04 -0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 -0.01 -0.00 0.03 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.03 0.01 0.02 0.04 38 1 -0.11 -0.06 -0.13 0.16 0.03 -0.01 0.09 0.02 0.08 39 1 0.13 -0.57 -0.13 0.08 -0.04 0.26 -0.03 -0.01 -0.05 40 1 0.12 -0.56 -0.14 -0.17 0.08 -0.38 -0.16 -0.05 -0.12 41 1 0.01 0.01 -0.00 0.30 0.15 -0.31 -0.24 -0.03 -0.12 42 1 -0.00 -0.04 -0.02 0.01 -0.00 0.00 0.00 0.05 0.03 43 1 -0.00 -0.01 0.04 0.01 0.02 -0.05 -0.03 0.08 0.12 44 1 0.01 0.02 0.02 -0.01 -0.01 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 46 1 0.00 0.01 -0.02 -0.00 -0.01 0.02 0.01 0.02 -0.04 47 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.03 -0.03 48 1 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.07 -0.01 -0.04 37 38 39 A A A Frequencies -- 540.3057 571.2200 571.6844 Red. masses -- 8.7776 6.7649 4.5301 Frc consts -- 1.5097 1.3005 0.8723 IR Inten -- 12.4420 3.3938 16.6973 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 0.00 -0.01 0.02 0.00 -0.03 0.02 2 9 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 3 9 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.02 4 8 0.01 0.00 0.02 -0.00 -0.00 -0.01 0.01 -0.02 0.01 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.04 -0.00 0.02 -0.03 0.01 -0.03 0.00 0.02 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.28 0.09 -0.15 -0.07 -0.03 -0.13 0.05 -0.12 -0.00 10 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 11 6 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.03 -0.05 12 6 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 13 6 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.02 14 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 15 6 0.02 0.03 -0.02 -0.02 0.02 -0.00 -0.02 0.11 0.01 16 6 -0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.03 -0.02 -0.02 17 6 -0.01 0.00 -0.02 0.02 -0.00 0.02 0.03 0.00 0.03 18 6 -0.08 -0.05 0.11 -0.01 -0.02 -0.04 0.02 -0.09 -0.02 19 6 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.03 -0.00 0.00 20 6 -0.01 0.00 -0.02 0.02 0.00 0.02 0.03 0.00 0.02 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.06 -0.01 0.13 -0.02 0.03 -0.04 -0.02 0.07 0.01 23 6 0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.24 -0.08 0.10 0.08 -0.08 0.10 0.01 -0.14 -0.07 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.00 0.04 0.01 0.11 -0.03 0.08 -0.00 27 6 -0.17 -0.07 0.15 0.07 0.03 0.10 -0.04 0.10 0.01 28 6 -0.25 -0.04 -0.04 -0.11 0.01 -0.19 0.04 -0.06 0.03 29 6 -0.12 -0.07 0.15 -0.06 0.02 -0.23 0.03 -0.07 0.04 30 6 0.08 0.03 -0.05 -0.06 -0.07 -0.17 0.07 -0.24 -0.02 31 6 0.29 0.08 -0.05 0.20 0.05 0.50 -0.12 0.34 -0.04 32 1 0.03 -0.00 0.01 -0.02 0.00 -0.01 0.04 0.01 -0.05 33 1 0.00 -0.01 -0.06 -0.00 0.01 0.03 -0.00 0.01 0.01 34 1 0.03 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 -0.11 -0.09 36 1 -0.01 0.01 0.01 0.00 -0.02 -0.02 -0.03 -0.02 0.02 37 1 -0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.04 -0.02 0.02 38 1 -0.01 -0.00 -0.00 0.03 0.00 0.00 -0.03 -0.03 -0.05 39 1 -0.01 -0.00 -0.01 0.02 0.00 0.02 0.04 0.00 0.03 40 1 -0.02 -0.02 -0.01 -0.00 0.02 0.01 -0.05 0.01 -0.00 41 1 -0.04 -0.01 -0.01 0.04 0.01 0.01 0.05 0.01 0.01 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.04 0.00 0.14 0.02 0.04 -0.07 -0.02 0.11 0.02 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.17 -0.03 0.00 0.21 0.20 0.17 -0.15 0.45 0.09 46 1 -0.12 -0.04 0.08 -0.06 0.11 0.29 -0.08 0.47 0.06 47 1 -0.37 -0.11 0.13 -0.04 0.20 -0.31 -0.06 0.25 0.16 48 1 -0.33 -0.10 0.13 -0.25 0.12 -0.21 0.01 0.24 0.13 40 41 42 A A A Frequencies -- 587.2329 596.4474 617.4325 Red. masses -- 4.8134 1.8913 5.7194 Frc consts -- 0.9780 0.3964 1.2846 IR Inten -- 1.6577 76.4386 3.5338 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 0.06 0.01 0.03 -0.05 -0.06 -0.03 0.09 2 9 0.03 0.05 -0.14 0.02 0.01 -0.04 0.01 -0.06 -0.02 3 9 0.03 -0.02 0.09 -0.00 -0.01 0.02 0.00 0.06 0.02 4 8 0.08 -0.02 -0.00 0.00 0.04 -0.04 0.01 0.04 0.03 5 7 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 6 7 0.02 -0.06 -0.04 -0.01 0.01 0.05 0.04 0.04 -0.12 7 7 0.01 -0.01 0.01 0.01 0.02 0.02 0.02 0.04 0.04 8 7 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.02 9 7 0.00 0.04 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 10 6 -0.04 0.03 -0.02 0.00 -0.01 -0.04 0.02 -0.11 -0.03 11 6 0.02 0.11 -0.13 -0.05 -0.05 0.06 0.17 -0.03 0.07 12 6 -0.02 0.01 -0.04 -0.02 -0.03 -0.08 -0.02 -0.09 -0.10 13 6 -0.08 -0.04 0.08 -0.02 -0.01 0.03 0.00 -0.07 -0.02 14 6 -0.01 -0.03 -0.06 -0.00 0.02 0.03 0.01 0.05 0.05 15 6 -0.04 0.21 -0.01 -0.00 -0.11 0.01 0.12 0.02 -0.03 16 6 -0.18 -0.08 -0.03 -0.07 0.03 0.01 -0.09 0.32 0.09 17 6 0.12 -0.00 0.09 0.05 -0.01 0.03 0.00 -0.02 -0.01 18 6 0.01 -0.07 -0.03 -0.00 0.04 0.03 -0.01 0.02 -0.07 19 6 -0.20 -0.04 0.03 -0.06 -0.03 0.01 -0.02 0.00 0.01 20 6 0.13 0.02 0.05 0.05 0.01 0.02 -0.02 0.07 0.01 21 6 0.01 -0.00 0.01 0.01 0.02 0.02 0.02 0.05 0.02 22 6 -0.01 0.03 -0.02 0.02 -0.02 0.03 -0.05 0.00 -0.09 23 6 0.03 0.02 -0.01 0.00 0.01 -0.00 0.07 -0.29 -0.07 24 6 -0.02 0.08 0.03 0.01 -0.03 -0.02 -0.01 -0.01 0.02 25 6 0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.04 -0.02 0.04 27 6 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 28 6 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.06 -0.01 0.00 29 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 30 6 -0.02 0.10 0.02 0.01 -0.03 -0.00 -0.00 -0.00 -0.01 31 6 0.03 -0.09 -0.03 -0.01 0.02 0.01 0.02 0.02 -0.04 32 1 0.04 0.07 -0.14 -0.08 -0.02 0.06 0.22 -0.02 0.11 33 1 -0.02 -0.00 -0.04 -0.02 -0.03 -0.07 -0.00 -0.08 -0.23 34 1 -0.01 -0.02 -0.05 -0.00 -0.07 -0.09 0.10 -0.08 -0.05 35 1 -0.01 -0.24 -0.17 0.02 0.14 0.12 -0.06 0.06 -0.00 36 1 -0.04 -0.08 0.03 0.03 0.02 -0.05 -0.08 0.25 0.18 37 1 -0.06 0.01 0.14 0.04 0.01 -0.05 -0.09 -0.05 -0.13 38 1 0.30 0.02 0.04 0.70 0.22 0.49 -0.17 0.01 0.06 39 1 0.20 0.01 0.18 0.10 0.01 0.09 -0.01 0.05 0.01 40 1 -0.31 -0.01 -0.06 -0.08 -0.08 -0.04 -0.04 -0.02 -0.02 41 1 0.21 0.03 0.03 0.07 0.03 0.02 -0.11 0.46 0.11 42 1 0.02 0.00 0.02 0.04 0.04 0.04 0.05 0.11 0.07 43 1 -0.01 0.23 -0.01 0.00 -0.13 0.04 0.03 0.02 -0.16 44 1 -0.00 -0.02 -0.00 -0.03 -0.02 -0.03 -0.02 -0.01 -0.04 45 1 0.04 -0.20 -0.04 -0.01 0.07 0.00 -0.03 -0.01 0.04 46 1 0.03 -0.19 -0.04 -0.01 0.06 0.00 -0.00 -0.00 0.04 47 1 0.02 -0.21 -0.06 0.00 0.09 0.02 -0.07 -0.00 0.02 48 1 0.02 -0.19 -0.05 0.01 0.08 0.02 -0.05 0.00 0.00 43 44 45 A A A Frequencies -- 625.5843 629.7086 643.9759 Red. masses -- 1.9245 5.2679 3.0879 Frc consts -- 0.4438 1.2307 0.7545 IR Inten -- 80.3955 14.8234 22.4595 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 0.05 0.05 -0.00 -0.10 -0.01 -0.01 -0.02 2 9 -0.02 -0.00 0.03 -0.02 -0.04 0.00 -0.01 0.02 -0.01 3 9 -0.00 -0.01 -0.03 -0.11 0.02 -0.03 -0.05 -0.03 -0.01 4 8 -0.07 -0.03 0.01 -0.05 -0.00 0.02 0.02 0.06 0.03 5 7 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.04 -0.04 -0.02 6 7 0.03 0.01 -0.06 -0.05 -0.05 0.11 -0.01 0.00 -0.00 7 7 0.00 0.01 -0.01 0.01 0.02 0.01 0.05 0.06 0.06 8 7 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.04 0.00 -0.04 9 7 0.02 0.01 -0.00 -0.04 -0.00 0.01 -0.00 0.00 0.00 10 6 -0.00 -0.02 0.04 -0.01 -0.04 0.01 0.00 -0.10 -0.05 11 6 0.06 -0.01 0.00 -0.12 -0.05 -0.01 0.03 -0.07 0.07 12 6 0.01 0.02 0.03 -0.00 -0.02 -0.00 -0.03 -0.11 -0.13 13 6 0.02 0.03 -0.03 0.11 -0.02 -0.00 0.04 -0.00 0.02 14 6 0.00 -0.02 -0.02 -0.03 -0.05 -0.06 -0.01 0.01 0.02 15 6 0.03 0.10 -0.01 -0.16 0.22 0.11 -0.00 0.07 0.05 16 6 0.07 -0.00 -0.01 0.09 0.14 -0.00 0.02 0.02 -0.01 17 6 -0.03 0.00 -0.04 0.07 -0.06 0.03 0.02 0.11 0.07 18 6 0.01 -0.04 -0.03 0.03 -0.17 0.02 0.01 -0.05 -0.02 19 6 0.07 -0.00 -0.01 0.10 0.08 -0.03 0.04 -0.06 -0.04 20 6 -0.04 -0.03 -0.02 0.02 0.06 0.09 0.07 -0.10 0.03 21 6 0.01 0.00 0.00 0.01 0.01 0.01 0.04 0.06 0.04 22 6 -0.02 0.02 -0.03 0.03 0.04 0.08 -0.01 0.01 -0.00 23 6 -0.03 0.07 0.03 -0.01 -0.22 -0.05 -0.07 0.19 0.04 24 6 -0.01 0.01 0.01 0.00 0.04 -0.00 0.00 0.01 0.00 25 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.02 0.01 0.02 0.04 0.06 -0.03 -0.00 0.01 0.01 27 6 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 28 6 -0.03 -0.02 -0.00 0.07 -0.02 -0.01 -0.00 -0.01 -0.00 29 6 -0.00 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 30 6 -0.00 0.02 0.00 -0.01 0.05 0.02 -0.00 0.02 0.00 31 6 0.01 0.00 -0.02 -0.01 -0.03 0.04 -0.00 -0.00 -0.01 32 1 0.12 -0.06 0.02 -0.15 -0.06 -0.05 0.03 -0.04 0.08 33 1 0.00 0.04 0.02 0.00 -0.00 -0.07 -0.02 -0.10 -0.26 34 1 0.02 0.05 0.05 0.05 0.01 0.03 0.08 -0.12 -0.08 35 1 -0.02 -0.06 -0.06 0.00 0.00 -0.01 -0.04 0.12 0.05 36 1 -0.04 0.05 0.04 0.00 -0.08 -0.12 -0.03 0.14 0.03 37 1 -0.05 -0.05 -0.04 -0.00 -0.04 -0.06 -0.03 -0.05 -0.15 38 1 0.71 0.16 0.51 0.10 0.04 0.16 -0.47 -0.05 -0.14 39 1 -0.04 0.01 -0.04 0.00 0.03 0.01 0.03 -0.01 0.02 40 1 0.14 -0.08 0.02 0.21 0.19 0.12 0.14 -0.29 -0.05 41 1 -0.07 -0.14 -0.03 0.03 0.40 0.15 0.21 -0.40 -0.07 42 1 0.04 0.00 0.02 0.04 0.03 0.03 0.11 0.17 0.11 43 1 -0.01 0.14 -0.03 -0.11 0.33 0.21 -0.04 0.12 0.02 44 1 -0.03 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.02 -0.04 45 1 -0.01 -0.04 0.01 0.06 -0.08 -0.07 0.01 -0.03 0.00 46 1 0.00 -0.03 0.00 0.01 -0.08 -0.05 0.01 -0.02 -0.00 47 1 -0.02 -0.07 -0.01 0.11 -0.17 -0.07 0.01 -0.06 -0.02 48 1 -0.01 -0.06 -0.01 0.07 -0.16 -0.04 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.5860 670.9257 691.3960 Red. masses -- 7.4348 3.8412 3.9852 Frc consts -- 1.9000 1.0187 1.1224 IR Inten -- 0.2337 16.5406 12.0423 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.03 2 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 -0.02 4 8 0.00 0.00 -0.00 0.01 0.04 -0.02 -0.02 -0.03 0.07 5 7 0.01 0.01 0.01 0.19 0.12 0.15 0.01 0.01 0.01 6 7 0.01 -0.02 0.07 -0.01 0.03 0.00 0.05 -0.15 -0.05 7 7 -0.01 -0.01 -0.01 -0.13 -0.05 -0.07 0.07 0.04 0.05 8 7 0.01 0.00 0.00 0.09 0.14 0.08 0.11 0.07 0.08 9 7 0.01 -0.01 0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.01 -0.00 0.02 -0.05 -0.04 -0.09 -0.00 -0.01 11 6 -0.03 -0.00 -0.00 0.03 -0.06 0.05 -0.05 0.07 -0.06 12 6 0.00 0.00 0.01 0.06 -0.10 -0.00 -0.07 -0.01 -0.08 13 6 0.00 0.01 0.00 -0.00 -0.03 -0.00 0.04 0.00 -0.01 14 6 -0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.03 0.01 0.04 0.00 0.04 0.03 -0.02 0.09 -0.04 16 6 0.00 -0.01 -0.00 -0.03 0.04 0.01 0.06 0.03 -0.01 17 6 0.01 -0.01 0.00 -0.00 0.03 0.01 0.06 0.02 0.02 18 6 0.01 -0.02 0.03 0.01 -0.07 -0.02 -0.04 0.22 0.06 19 6 -0.00 0.01 0.00 -0.02 -0.03 -0.00 0.07 0.02 -0.02 20 6 0.00 0.01 0.01 0.01 -0.03 -0.01 0.06 -0.01 0.06 21 6 -0.01 -0.01 -0.01 -0.16 -0.08 -0.13 -0.06 -0.05 -0.04 22 6 0.02 -0.01 0.06 -0.01 0.02 -0.00 0.01 -0.05 -0.00 23 6 0.00 -0.02 -0.00 -0.01 0.04 0.01 -0.03 -0.00 0.00 24 6 0.04 -0.01 0.07 0.00 -0.00 -0.00 -0.01 0.04 0.01 25 6 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.09 -0.09 -0.07 26 6 -0.16 -0.10 0.28 -0.00 0.02 0.00 0.01 -0.08 -0.02 27 6 0.36 0.06 0.05 -0.01 0.02 0.00 0.01 -0.07 -0.02 28 6 -0.30 -0.06 -0.01 0.01 -0.01 -0.00 -0.02 0.05 0.02 29 6 0.20 0.10 -0.25 -0.00 -0.02 0.00 -0.01 0.05 0.01 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.08 -0.02 31 6 -0.14 0.04 -0.25 0.00 -0.00 0.00 -0.00 0.01 -0.00 32 1 -0.05 -0.00 -0.02 0.02 -0.04 0.06 -0.00 0.02 -0.05 33 1 0.00 -0.00 0.02 0.08 -0.24 0.04 -0.03 -0.04 -0.26 34 1 -0.01 0.00 0.00 0.01 -0.12 -0.04 0.09 0.03 0.01 35 1 0.00 -0.00 -0.00 -0.03 0.10 0.04 0.02 -0.09 -0.04 36 1 0.01 -0.03 -0.03 -0.02 0.11 0.03 0.02 -0.09 -0.03 37 1 0.01 -0.00 -0.00 -0.02 -0.05 -0.13 0.00 0.06 0.13 38 1 0.01 0.00 -0.01 0.02 0.05 0.11 0.03 -0.03 0.03 39 1 0.01 -0.01 0.00 0.01 0.03 0.02 0.05 0.02 0.01 40 1 -0.00 0.04 0.01 -0.02 -0.11 -0.04 0.17 0.00 0.06 41 1 0.00 0.03 0.01 0.02 -0.07 -0.02 0.11 0.01 0.04 42 1 -0.02 -0.02 -0.02 -0.54 -0.31 -0.39 -0.20 -0.17 -0.14 43 1 -0.06 -0.01 0.12 -0.04 0.15 0.03 0.09 -0.38 -0.08 44 1 0.00 0.00 0.00 -0.09 -0.04 -0.09 -0.30 -0.25 -0.23 45 1 -0.08 -0.10 0.29 0.01 -0.02 -0.01 -0.02 0.04 0.01 46 1 0.34 0.04 0.09 -0.00 -0.02 -0.00 -0.00 0.02 0.00 47 1 -0.27 -0.04 -0.07 0.02 -0.07 -0.02 -0.06 0.24 0.07 48 1 0.15 0.09 -0.26 0.01 -0.07 -0.01 -0.05 0.24 0.06 49 50 51 A A A Frequencies -- 697.5909 715.2796 723.4575 Red. masses -- 4.0556 5.3965 4.4254 Frc consts -- 1.1628 1.6267 1.3647 IR Inten -- 33.4765 11.9530 9.3172 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 0.00 -0.08 -0.02 -0.01 0.01 2 9 0.00 0.00 -0.00 0.01 0.00 -0.03 -0.00 0.03 0.01 3 9 0.03 0.01 0.01 0.11 0.02 0.02 0.00 0.00 0.00 4 8 0.01 0.00 -0.02 0.01 0.03 -0.08 0.01 0.04 -0.03 5 7 -0.10 -0.06 -0.07 -0.05 -0.05 -0.04 -0.00 -0.04 -0.00 6 7 -0.03 0.11 0.03 -0.06 -0.17 0.04 0.04 -0.02 -0.04 7 7 0.18 0.11 0.12 0.04 0.04 0.02 -0.01 0.04 0.02 8 7 0.15 0.08 0.11 0.01 0.02 0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.01 10 6 0.04 0.02 0.02 0.15 -0.03 0.03 0.02 -0.04 -0.03 11 6 0.02 -0.01 0.02 0.12 -0.07 0.04 0.01 -0.12 0.08 12 6 -0.02 0.07 0.01 0.09 0.04 0.14 0.05 -0.13 -0.03 13 6 -0.02 0.02 0.01 -0.01 -0.10 0.00 -0.07 0.31 0.08 14 6 0.00 -0.00 0.00 0.01 -0.03 -0.02 0.00 -0.02 0.02 15 6 0.02 -0.09 -0.00 -0.08 0.18 0.20 0.02 0.10 0.02 16 6 -0.02 -0.03 -0.00 -0.08 0.06 0.03 0.05 -0.25 -0.06 17 6 -0.03 -0.02 -0.01 -0.13 -0.00 0.02 0.02 -0.09 -0.02 18 6 0.03 -0.14 -0.04 -0.08 0.13 0.01 0.01 0.03 -0.00 19 6 -0.03 0.00 0.01 -0.06 -0.04 0.00 -0.03 0.07 0.02 20 6 -0.03 0.01 -0.03 -0.09 -0.04 -0.10 -0.03 0.13 0.03 21 6 -0.04 -0.05 -0.02 0.01 0.01 -0.01 -0.00 0.03 -0.02 22 6 -0.01 0.03 0.00 0.01 -0.06 -0.03 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.01 0.04 0.04 0.00 0.03 -0.11 -0.03 24 6 0.01 -0.03 -0.01 -0.02 0.08 0.03 -0.00 0.04 0.01 25 6 -0.15 -0.14 -0.11 -0.04 -0.00 -0.02 -0.03 0.03 -0.01 26 6 -0.01 0.05 0.01 0.04 -0.06 -0.03 -0.00 -0.03 0.00 27 6 -0.01 0.05 0.01 0.03 -0.07 -0.00 -0.01 -0.03 -0.01 28 6 0.01 -0.04 -0.01 0.02 0.07 0.00 -0.01 0.02 0.01 29 6 0.01 -0.04 -0.01 0.00 0.06 0.01 -0.02 0.02 0.01 30 6 -0.01 0.06 0.01 0.02 -0.10 -0.03 0.01 -0.05 -0.01 31 6 0.00 -0.01 -0.00 -0.02 0.01 0.02 0.01 0.01 -0.00 32 1 -0.00 0.00 0.01 0.03 -0.06 -0.03 0.05 -0.08 0.14 33 1 -0.05 0.18 0.08 0.03 0.16 0.38 0.03 -0.11 0.05 34 1 -0.04 0.06 0.00 -0.08 0.01 0.05 -0.01 -0.19 -0.09 35 1 0.00 0.02 0.01 -0.11 -0.04 -0.13 -0.03 0.18 0.10 36 1 0.01 0.00 0.00 -0.12 0.20 0.18 -0.01 0.13 -0.01 37 1 0.01 -0.01 -0.02 -0.11 -0.14 -0.22 0.00 -0.10 -0.23 38 1 -0.10 -0.03 -0.11 -0.02 0.03 0.01 -0.11 0.03 0.01 39 1 -0.03 -0.04 -0.02 -0.14 0.07 0.04 0.11 -0.42 -0.09 40 1 -0.08 0.04 -0.02 -0.15 -0.14 -0.12 -0.11 0.42 0.10 41 1 -0.06 0.00 -0.02 -0.16 -0.02 -0.07 0.03 -0.10 -0.03 42 1 -0.10 -0.13 -0.08 0.04 0.03 0.01 -0.02 0.08 -0.01 43 1 -0.05 0.21 0.04 -0.04 0.06 0.01 -0.03 0.16 0.02 44 1 -0.49 -0.40 -0.36 -0.10 -0.05 -0.06 -0.03 0.01 -0.04 45 1 0.00 -0.02 -0.00 0.06 -0.04 -0.02 -0.01 -0.06 -0.01 46 1 0.00 -0.00 0.00 0.03 -0.06 -0.01 -0.01 -0.05 -0.01 47 1 0.03 -0.16 -0.04 0.00 0.22 0.03 -0.03 0.07 0.03 48 1 0.03 -0.16 -0.04 -0.04 0.21 0.06 -0.03 0.08 0.03 52 53 54 A A A Frequencies -- 737.0438 754.6253 775.6855 Red. masses -- 2.0165 7.2877 3.4107 Frc consts -- 0.6454 2.4451 1.2091 IR Inten -- 26.2672 3.0581 43.7284 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 -0.00 0.02 -0.02 -0.01 0.01 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.21 -0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.01 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.01 0.05 0.03 0.04 -0.04 5 7 0.00 0.01 0.00 0.02 0.01 0.02 0.00 0.09 0.01 6 7 -0.00 0.07 0.00 0.01 0.03 -0.01 0.04 -0.03 -0.02 7 7 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.07 -0.01 8 7 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.04 -0.07 0.01 9 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.04 0.02 -0.02 10 6 -0.02 0.02 0.00 -0.03 -0.00 -0.02 -0.02 0.03 -0.01 11 6 -0.03 0.01 -0.00 -0.06 0.04 -0.03 -0.03 -0.12 0.10 12 6 -0.02 0.03 -0.01 -0.03 -0.06 -0.07 -0.11 0.19 -0.07 13 6 0.01 -0.03 -0.01 0.03 -0.02 0.18 0.00 -0.01 0.01 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.07 -0.03 15 6 0.01 -0.05 -0.04 -0.00 -0.03 -0.07 0.01 0.07 0.02 16 6 -0.00 0.02 0.01 0.08 0.02 -0.05 -0.00 0.00 0.00 17 6 0.02 0.01 -0.01 -0.31 -0.18 0.39 -0.01 -0.01 0.03 18 6 0.02 -0.06 -0.01 0.01 -0.02 0.01 0.02 0.13 0.01 19 6 0.00 -0.01 0.00 0.18 0.08 -0.14 0.00 0.00 -0.01 20 6 0.02 -0.01 0.00 -0.16 -0.03 -0.01 0.00 -0.00 0.01 21 6 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 -0.04 0.05 22 6 0.02 -0.09 -0.02 0.00 -0.00 0.02 0.04 -0.10 -0.04 23 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.00 -0.00 24 6 -0.02 0.13 0.03 -0.00 0.01 0.00 0.06 -0.08 -0.05 25 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.05 -0.05 0.02 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.07 27 6 0.01 -0.07 -0.02 0.00 -0.00 -0.00 -0.06 0.02 -0.04 28 6 -0.02 0.07 0.02 -0.01 0.01 0.00 0.01 -0.07 0.04 29 6 -0.02 0.07 0.02 0.00 0.01 0.00 -0.03 -0.05 -0.04 30 6 0.03 -0.14 -0.04 0.00 -0.01 -0.00 -0.04 0.08 0.04 31 6 -0.01 0.04 0.01 -0.00 0.00 -0.00 0.04 -0.02 -0.02 32 1 -0.02 0.02 0.01 -0.03 0.04 -0.01 0.00 -0.07 0.15 33 1 -0.01 0.01 -0.03 -0.01 -0.11 -0.14 -0.11 0.18 -0.03 34 1 -0.00 0.04 -0.00 0.03 -0.07 -0.05 -0.12 0.22 -0.06 35 1 0.03 0.02 0.04 0.05 -0.00 0.04 0.00 0.17 0.10 36 1 0.03 -0.05 -0.05 0.04 -0.10 -0.07 0.03 0.01 -0.15 37 1 0.03 0.03 0.04 0.04 0.08 0.13 0.05 -0.13 -0.27 38 1 -0.00 -0.01 -0.02 0.09 0.01 0.07 -0.07 0.02 -0.07 39 1 0.01 0.05 -0.00 -0.29 -0.16 0.42 -0.01 0.01 0.04 40 1 0.01 -0.03 0.00 0.25 0.09 -0.09 -0.00 -0.01 -0.01 41 1 0.01 0.02 0.01 0.07 0.04 -0.07 0.02 0.02 0.00 42 1 0.00 -0.02 0.00 -0.03 0.01 -0.01 -0.00 -0.12 0.02 43 1 -0.16 0.81 0.18 -0.01 0.04 0.03 -0.11 0.53 0.11 44 1 0.01 -0.00 0.01 0.01 0.01 0.00 0.06 -0.03 0.04 45 1 0.04 -0.27 -0.07 -0.00 -0.03 -0.01 -0.12 0.21 0.13 46 1 0.04 -0.21 -0.06 0.01 -0.02 -0.01 -0.15 0.23 0.09 47 1 -0.03 0.11 0.03 -0.01 -0.00 0.00 0.01 0.01 0.03 48 1 -0.03 0.16 0.04 0.00 0.01 0.00 -0.01 0.03 -0.02 55 56 57 A A A Frequencies -- 779.5156 782.2235 784.4876 Red. masses -- 2.4229 3.9135 4.7255 Frc consts -- 0.8674 1.4108 1.7134 IR Inten -- 23.5319 2.0104 16.6814 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.01 0.01 0.02 -0.05 -0.04 0.01 -0.05 2 9 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 4 8 -0.01 -0.02 0.02 -0.02 -0.02 0.06 -0.03 -0.04 0.06 5 7 -0.00 -0.06 -0.01 0.02 0.08 0.03 0.01 -0.01 0.01 6 7 -0.00 -0.02 -0.01 -0.07 -0.01 0.03 -0.07 -0.03 0.16 7 7 -0.01 0.04 0.00 -0.00 -0.06 -0.01 -0.01 0.01 -0.00 8 7 -0.02 0.04 -0.01 0.03 -0.05 0.00 -0.01 0.01 -0.00 9 7 -0.03 -0.00 0.02 -0.08 -0.02 0.03 0.11 0.04 -0.05 10 6 0.01 -0.02 0.00 -0.04 0.01 0.01 -0.02 -0.01 0.01 11 6 -0.01 0.06 -0.06 0.21 0.03 -0.01 0.12 0.11 -0.09 12 6 0.07 -0.11 0.05 -0.13 0.09 -0.15 -0.01 -0.07 -0.04 13 6 0.00 -0.01 -0.01 -0.02 0.08 0.02 -0.01 0.04 0.01 14 6 -0.00 0.04 0.02 0.05 0.01 -0.00 0.03 0.05 0.01 15 6 -0.01 -0.02 -0.03 0.02 -0.07 0.12 -0.02 -0.11 0.16 16 6 0.00 0.00 0.00 0.03 -0.04 -0.01 0.02 -0.02 -0.01 17 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 18 6 -0.05 0.11 0.04 -0.10 -0.01 -0.01 0.06 0.04 -0.08 19 6 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 20 6 -0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.00 0.02 0.01 21 6 0.01 0.02 -0.03 -0.01 -0.03 0.04 0.00 0.01 -0.01 22 6 0.02 -0.14 -0.01 -0.02 -0.03 -0.01 0.04 0.01 -0.12 23 6 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.00 24 6 -0.01 -0.11 -0.01 -0.08 -0.04 0.03 0.12 0.03 -0.06 25 6 -0.03 0.03 -0.01 0.04 -0.04 0.01 -0.01 0.01 -0.00 26 6 -0.01 0.04 -0.04 0.00 0.04 -0.12 0.03 -0.04 0.19 27 6 0.03 0.02 0.03 0.10 -0.00 0.09 -0.14 0.00 -0.10 28 6 0.01 -0.05 -0.05 0.01 0.02 -0.10 0.03 -0.04 0.14 29 6 0.04 -0.06 0.01 0.07 -0.01 0.07 -0.11 -0.00 -0.10 30 6 -0.00 0.10 0.02 0.04 0.02 -0.02 -0.07 -0.01 0.03 31 6 -0.02 -0.04 0.00 -0.06 -0.02 0.03 0.08 0.02 -0.03 32 1 -0.02 0.06 -0.07 0.17 -0.12 -0.13 0.01 -0.02 -0.25 33 1 0.07 -0.10 0.04 -0.10 0.03 -0.25 0.01 -0.10 -0.14 34 1 0.07 -0.13 0.04 -0.03 0.12 -0.09 0.06 -0.07 -0.00 35 1 0.02 -0.06 -0.01 -0.11 -0.26 -0.28 -0.06 -0.31 -0.26 36 1 0.00 -0.03 0.04 -0.14 0.19 0.35 -0.10 0.06 0.29 37 1 -0.00 0.09 0.17 -0.15 -0.07 0.01 -0.12 0.07 0.24 38 1 0.03 -0.01 0.03 0.05 -0.01 0.05 0.09 -0.02 0.06 39 1 -0.00 0.02 -0.01 0.06 -0.21 -0.03 0.03 -0.09 -0.02 40 1 0.00 -0.01 0.00 0.03 0.09 0.04 0.03 0.05 0.03 41 1 -0.02 0.01 0.00 0.06 -0.19 -0.04 0.02 -0.10 -0.02 42 1 0.01 0.08 -0.01 -0.04 -0.10 -0.00 -0.02 0.02 -0.01 43 1 -0.16 0.74 0.18 -0.03 0.16 0.00 -0.06 0.18 -0.02 44 1 -0.04 0.02 -0.03 0.06 -0.01 0.04 -0.00 0.01 -0.00 45 1 -0.01 0.27 0.03 0.14 0.07 -0.11 -0.15 -0.07 0.18 46 1 0.01 0.29 0.06 0.17 0.06 -0.02 -0.27 -0.05 0.09 47 1 -0.02 0.02 -0.01 -0.02 0.00 -0.06 0.10 0.00 0.05 48 1 -0.00 0.04 0.03 -0.00 -0.02 0.06 -0.02 0.02 -0.09 58 59 60 A A A Frequencies -- 835.0458 842.7140 848.6679 Red. masses -- 1.4140 1.4330 1.3688 Frc consts -- 0.5809 0.5996 0.5809 IR Inten -- 0.3965 77.9556 12.4154 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.06 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.02 0.10 0.02 0.03 -0.12 -0.03 0.00 -0.00 -0.00 20 6 0.02 -0.09 -0.02 0.02 -0.08 -0.02 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 23 6 -0.01 0.02 0.00 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.07 0.02 25 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 0.01 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.02 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 34 1 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 36 1 -0.02 0.03 0.04 -0.01 0.02 0.03 -0.00 -0.00 0.00 37 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 0.00 0.00 38 1 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.10 0.40 0.09 -0.04 0.17 0.04 -0.00 0.00 0.00 40 1 0.13 -0.57 -0.14 -0.16 0.74 0.19 -0.00 0.00 0.00 41 1 -0.13 0.61 0.15 -0.11 0.53 0.13 -0.00 0.01 0.00 42 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.12 0.62 0.17 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.24 -0.06 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.60 0.16 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.25 -0.07 61 62 63 A A A Frequencies -- 871.5708 875.7060 880.7011 Red. masses -- 1.6111 1.4220 5.2840 Frc consts -- 0.7211 0.6425 2.4147 IR Inten -- 34.7342 18.7428 39.9442 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.16 -0.03 -0.02 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 5 7 -0.00 0.00 0.00 0.03 0.02 0.02 -0.01 -0.02 -0.01 6 7 -0.01 0.02 0.00 0.00 -0.00 0.00 0.05 -0.02 0.11 7 7 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 8 7 -0.00 -0.00 -0.00 0.03 0.02 0.02 -0.01 0.00 -0.00 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.03 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.03 -0.01 0.09 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 18 6 0.01 -0.08 -0.02 0.01 0.00 -0.00 0.16 0.05 -0.09 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 6 0.00 0.00 0.00 -0.12 -0.09 -0.09 0.02 0.01 0.00 22 6 -0.01 0.02 0.01 0.01 0.00 -0.01 0.34 0.10 -0.12 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 24 6 -0.02 0.12 0.03 0.00 0.00 -0.00 0.04 0.02 -0.02 25 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.00 26 6 0.01 -0.04 -0.01 -0.00 0.00 -0.00 -0.05 0.01 -0.09 27 6 0.02 -0.09 -0.03 0.00 -0.00 0.00 0.05 -0.03 0.13 28 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.13 -0.00 -0.11 29 6 0.02 -0.11 -0.03 0.00 -0.00 0.01 0.01 -0.05 0.17 30 6 -0.01 0.07 0.02 0.00 0.00 -0.00 0.03 0.02 -0.02 31 6 0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 32 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.11 0.05 -0.01 33 1 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.02 -0.02 34 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.01 0.05 35 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.04 0.06 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.12 -0.15 37 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.02 0.01 38 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.03 39 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 40 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.01 0.00 41 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 -0.02 42 1 -0.00 -0.00 -0.00 0.65 0.52 0.50 -0.07 -0.06 -0.07 43 1 0.00 -0.07 -0.01 0.02 0.01 -0.01 0.56 0.17 -0.29 44 1 -0.00 -0.00 -0.00 0.10 0.08 0.07 -0.02 -0.01 -0.01 45 1 -0.02 0.12 0.04 0.00 0.00 -0.00 0.04 0.05 -0.09 46 1 -0.11 0.55 0.14 0.00 0.00 0.01 0.07 0.02 0.12 47 1 -0.02 0.14 0.04 -0.01 0.00 0.00 -0.22 -0.02 0.00 48 1 -0.14 0.71 0.19 -0.01 0.00 0.01 -0.16 -0.03 0.18 64 65 66 A A A Frequencies -- 909.2544 924.7381 929.6641 Red. masses -- 1.4053 2.7712 4.5145 Frc consts -- 0.6845 1.3962 2.2988 IR Inten -- 6.0672 19.5954 2.8249 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.07 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.09 0.04 -0.13 0.04 0.02 -0.06 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.03 -0.00 0.06 -0.12 0.02 -0.20 7 7 0.02 0.02 0.01 0.03 0.01 -0.06 0.01 0.00 -0.03 8 7 0.02 0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.15 -0.01 -0.02 -0.05 -0.02 -0.01 11 6 0.00 -0.00 0.00 0.02 -0.02 0.01 0.04 -0.02 -0.01 12 6 -0.01 -0.00 0.01 -0.11 -0.04 0.21 -0.05 -0.01 0.08 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.05 0.03 0.03 15 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.02 -0.01 -0.04 16 6 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.01 -0.01 0.01 17 6 -0.00 0.00 0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.14 -0.05 0.07 19 6 0.00 0.00 -0.00 0.04 0.01 -0.01 0.02 0.01 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.00 -0.04 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.10 -0.01 -0.06 0.31 0.02 0.22 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.06 -0.02 0.03 25 6 -0.12 -0.09 -0.09 -0.01 0.01 0.02 -0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.03 -0.01 0.06 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.05 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.08 -0.00 0.07 29 6 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.03 -0.11 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 0.00 0.00 0.06 -0.07 0.02 0.04 -0.14 -0.08 33 1 -0.00 0.00 -0.02 -0.02 -0.01 -0.43 -0.02 0.01 -0.19 34 1 0.02 0.01 0.03 0.38 0.23 0.55 0.16 0.11 0.23 35 1 -0.00 0.00 0.00 -0.04 0.04 -0.00 -0.07 -0.08 -0.12 36 1 -0.00 0.00 0.00 -0.03 0.11 0.08 -0.07 0.17 0.25 37 1 0.00 -0.00 -0.00 -0.03 -0.06 -0.10 -0.10 -0.04 -0.00 38 1 -0.00 0.00 -0.01 0.11 0.05 -0.15 0.03 0.02 -0.05 39 1 -0.00 -0.00 -0.00 0.05 -0.01 0.07 0.02 -0.02 0.02 40 1 -0.00 0.00 -0.00 0.08 0.02 0.02 0.03 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.03 0.02 0.02 0.04 0.01 42 1 -0.10 -0.09 -0.08 0.07 -0.05 -0.04 0.03 -0.02 -0.01 43 1 -0.00 -0.00 0.00 -0.17 -0.02 -0.01 0.58 0.11 0.04 44 1 0.65 0.51 0.50 -0.10 -0.01 -0.00 -0.04 -0.00 0.01 45 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.08 0.00 0.07 46 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.05 47 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.13 0.04 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.08 0.05 -0.10 67 68 69 A A A Frequencies -- 974.6479 979.2988 979.9241 Red. masses -- 1.7565 1.3247 3.7942 Frc consts -- 0.9831 0.7485 2.1466 IR Inten -- 3.8171 0.0250 24.4087 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 3 9 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.02 5 7 0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.06 0.00 0.08 6 7 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.10 0.12 0.02 8 7 -0.06 0.06 0.02 0.00 -0.00 -0.00 0.23 -0.19 -0.10 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.05 0.11 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 11 6 0.02 0.03 0.05 -0.00 0.00 0.00 -0.00 -0.01 -0.01 12 6 0.02 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.03 13 6 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.00 14 6 0.01 -0.06 -0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 15 6 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 17 6 0.02 -0.11 -0.03 -0.00 0.00 0.00 0.02 -0.09 -0.02 18 6 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 19 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.03 20 6 -0.01 0.07 0.05 0.00 -0.00 -0.00 -0.01 0.05 0.04 21 6 0.02 0.02 -0.04 -0.00 -0.00 0.00 -0.03 -0.08 0.13 22 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.04 0.04 -0.00 0.00 -0.00 -0.01 0.17 -0.15 26 6 0.00 0.00 0.00 -0.02 0.11 0.03 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.01 -0.00 0.01 0.02 -0.12 -0.03 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 32 1 0.02 0.10 0.09 0.00 0.00 0.00 0.01 -0.05 -0.02 33 1 0.03 -0.08 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 34 1 -0.01 -0.09 -0.06 -0.00 -0.00 -0.00 0.07 -0.07 0.06 35 1 -0.02 0.04 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.02 36 1 0.01 0.03 -0.06 0.00 0.00 -0.00 -0.01 0.03 0.05 37 1 0.02 -0.11 -0.19 0.00 -0.00 -0.00 -0.02 -0.00 0.01 38 1 0.06 -0.02 -0.15 -0.00 0.00 0.00 -0.05 -0.01 -0.02 39 1 -0.21 0.71 0.12 0.00 -0.01 -0.00 -0.19 0.57 0.08 40 1 -0.03 0.08 -0.02 0.00 -0.00 0.00 -0.06 0.07 -0.05 41 1 0.13 -0.45 -0.09 -0.00 0.01 0.00 0.09 -0.33 -0.05 42 1 0.06 -0.03 -0.05 -0.00 0.00 0.00 -0.27 0.19 0.14 43 1 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 44 1 0.05 -0.07 0.01 -0.00 0.00 -0.00 -0.18 0.28 -0.05 45 1 0.00 -0.01 0.00 0.12 -0.61 -0.17 -0.00 0.00 -0.00 46 1 0.00 -0.00 -0.01 0.01 -0.06 -0.02 -0.00 0.00 0.00 47 1 0.01 0.01 0.00 -0.14 0.70 0.19 -0.00 -0.00 -0.00 48 1 0.00 0.01 -0.01 -0.02 0.07 0.02 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 989.7976 993.5293 1000.2109 Red. masses -- 2.4646 2.4183 1.3298 Frc consts -- 1.4226 1.4064 0.7838 IR Inten -- 28.3672 43.9065 0.2738 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.02 0.01 -0.05 0.03 -0.01 0.07 -0.00 0.00 -0.00 3 9 -0.05 -0.01 -0.02 0.07 0.01 0.03 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 -0.02 -0.04 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 6 7 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 7 -0.03 0.03 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 8 7 0.04 -0.03 -0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.06 0.13 -0.01 0.01 0.05 0.00 0.00 -0.00 0.00 11 6 0.04 0.10 0.08 0.02 0.07 0.04 0.00 0.00 0.00 12 6 0.03 -0.04 0.01 -0.03 -0.04 0.02 -0.00 -0.00 -0.00 13 6 -0.04 -0.06 0.01 0.05 0.01 -0.04 0.00 0.00 0.00 14 6 -0.01 -0.12 -0.07 -0.02 -0.07 -0.05 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.07 0.03 -0.01 0.04 0.00 -0.00 0.00 16 6 0.02 -0.00 0.03 -0.03 -0.00 -0.04 0.00 0.00 0.00 17 6 -0.00 0.06 0.03 -0.03 0.05 -0.00 0.00 -0.00 -0.00 18 6 -0.04 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.04 -0.01 0.10 -0.05 0.04 -0.16 -0.00 -0.00 0.00 20 6 0.01 0.00 -0.12 -0.00 -0.08 0.17 -0.00 0.00 -0.00 21 6 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 0.03 -0.00 0.02 -0.05 -0.01 -0.04 0.00 0.00 0.00 24 6 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 27 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.12 -0.03 28 6 0.02 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 -0.00 29 6 -0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.02 0.10 0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 0.03 0.32 0.20 -0.01 0.27 0.13 -0.00 0.00 0.00 33 1 0.04 -0.10 0.01 -0.01 -0.03 -0.16 -0.00 -0.00 -0.00 34 1 0.02 -0.15 -0.04 0.11 -0.06 0.07 0.00 -0.00 0.00 35 1 -0.01 0.14 0.06 0.02 0.09 0.05 0.00 -0.00 -0.00 36 1 0.04 -0.02 -0.23 0.04 -0.06 -0.19 0.00 -0.00 -0.00 37 1 0.09 -0.18 -0.35 0.07 -0.08 -0.18 0.00 0.00 0.00 38 1 0.11 -0.01 -0.16 0.10 -0.00 -0.03 -0.00 -0.00 0.00 39 1 0.30 -0.36 0.12 -0.21 -0.37 -0.35 0.00 0.00 0.00 40 1 0.23 -0.05 0.25 -0.30 -0.00 -0.41 0.00 -0.00 0.00 41 1 -0.01 0.20 -0.08 -0.08 0.13 0.24 -0.00 -0.00 -0.00 42 1 -0.07 0.06 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 43 1 0.02 0.02 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.00 44 1 -0.04 0.06 -0.02 -0.03 0.03 0.00 0.00 -0.00 0.00 45 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.06 -0.01 46 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.14 0.71 0.19 47 1 0.03 -0.00 0.01 0.02 0.00 0.01 -0.01 0.05 0.01 48 1 0.01 0.01 -0.02 0.00 0.00 -0.02 0.12 -0.60 -0.16 73 74 75 A A A Frequencies -- 1018.1236 1034.4543 1039.3353 Red. masses -- 2.4963 2.9330 2.1753 Frc consts -- 1.5246 1.8492 1.3845 IR Inten -- 44.5257 8.3415 75.0150 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.03 -0.07 5 7 0.01 0.04 0.03 0.00 -0.00 0.01 0.01 -0.02 -0.00 6 7 -0.01 -0.00 -0.01 -0.02 0.00 -0.05 0.02 0.02 -0.09 7 7 0.03 -0.00 -0.05 0.00 0.00 -0.01 -0.03 0.00 0.04 8 7 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.12 0.04 0.01 0.02 0.02 -0.03 0.08 0.11 11 6 0.02 0.08 -0.00 -0.00 0.01 0.03 -0.05 -0.04 0.13 12 6 -0.14 -0.05 0.01 -0.02 -0.02 -0.00 -0.01 -0.03 -0.04 13 6 0.08 0.07 0.04 0.02 0.00 0.00 0.02 -0.02 0.00 14 6 -0.08 -0.01 -0.06 0.00 -0.00 -0.02 -0.02 0.05 -0.11 15 6 0.03 0.01 0.05 0.00 -0.00 0.02 0.07 0.01 0.11 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.04 -0.01 -0.00 0.00 0.00 -0.00 0.02 -0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 19 6 -0.06 -0.04 0.08 -0.01 -0.00 0.01 -0.01 0.00 -0.00 20 6 -0.03 0.03 -0.10 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 21 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.03 22 6 0.00 -0.00 0.01 -0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.01 26 6 -0.00 0.00 -0.00 0.07 -0.04 0.18 -0.01 0.01 -0.03 27 6 0.00 0.00 0.01 -0.11 0.02 -0.16 0.01 -0.00 0.02 28 6 0.02 -0.00 0.02 -0.12 0.02 -0.17 0.00 -0.00 0.01 29 6 -0.00 0.01 -0.02 0.06 -0.04 0.19 -0.01 0.00 -0.01 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 0.32 0.10 -0.03 -0.01 -0.01 -0.04 -0.43 -0.08 33 1 -0.11 0.10 -0.36 -0.01 -0.01 -0.07 0.01 -0.10 -0.07 34 1 0.24 0.08 0.23 0.04 -0.03 0.02 0.01 -0.08 -0.05 35 1 0.13 0.06 0.16 0.01 -0.05 -0.04 0.11 -0.41 -0.24 36 1 0.11 -0.30 -0.37 -0.00 -0.03 -0.00 0.01 -0.35 -0.04 37 1 0.15 0.15 0.14 -0.01 0.00 0.02 -0.06 0.21 0.45 38 1 -0.09 -0.01 0.15 0.01 0.00 -0.02 0.01 0.03 -0.09 39 1 -0.05 0.23 0.05 -0.00 -0.01 -0.01 0.01 -0.07 -0.03 40 1 -0.06 -0.01 0.10 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.05 -0.12 -0.01 0.01 -0.01 -0.05 0.01 0.01 42 1 0.03 -0.02 0.01 0.00 0.00 -0.00 0.03 -0.00 -0.03 43 1 0.03 0.01 -0.02 -0.06 -0.03 0.09 -0.11 -0.05 0.10 44 1 -0.06 0.02 0.04 -0.01 0.01 0.01 0.04 -0.02 -0.04 45 1 -0.00 -0.00 -0.00 0.39 0.02 0.21 -0.08 -0.01 -0.03 46 1 0.00 -0.01 0.00 0.08 0.12 -0.45 -0.00 -0.02 0.05 47 1 0.02 -0.00 0.02 0.04 0.12 -0.42 -0.02 -0.02 0.05 48 1 -0.01 0.01 -0.03 0.36 0.02 0.23 -0.05 -0.00 -0.02 76 77 78 A A A Frequencies -- 1055.2440 1072.9571 1084.7588 Red. masses -- 3.8145 3.0977 2.2782 Frc consts -- 2.5026 2.1011 1.5794 IR Inten -- 39.0132 80.5441 37.6678 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.02 0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.06 -0.03 -0.04 0.03 -0.01 0.01 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.02 -0.02 -0.00 -0.00 0.06 -0.02 0.16 7 7 -0.19 -0.03 0.29 -0.07 -0.00 0.09 -0.01 0.00 0.00 8 7 0.02 0.02 -0.05 0.01 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.02 -0.13 -0.03 0.08 0.15 0.03 -0.02 0.09 0.09 11 6 0.04 0.06 -0.02 -0.04 -0.05 -0.01 0.03 -0.06 0.01 12 6 -0.02 0.08 0.01 -0.11 -0.04 -0.01 -0.01 -0.03 -0.03 13 6 -0.06 0.02 0.00 0.16 0.01 -0.00 0.05 -0.01 0.01 14 6 -0.04 -0.01 -0.01 0.09 -0.02 0.05 -0.03 0.02 0.01 15 6 0.02 -0.01 0.02 -0.08 0.01 -0.10 -0.02 0.03 -0.11 16 6 0.00 -0.01 0.02 0.00 0.02 -0.06 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 -0.00 0.03 -0.00 0.01 -0.00 18 6 -0.04 -0.01 -0.00 0.06 0.01 0.01 -0.08 -0.02 0.02 19 6 0.04 0.01 -0.03 -0.11 -0.04 0.08 -0.02 -0.01 0.01 20 6 0.01 -0.00 0.03 -0.02 0.02 -0.09 -0.01 0.00 -0.02 21 6 0.15 -0.05 -0.14 0.09 -0.03 -0.08 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.01 0.02 0.00 0.01 -0.03 0.01 -0.08 23 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.02 -0.00 0.02 -0.03 0.00 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.04 0.00 0.01 29 6 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.08 0.19 0.09 -0.13 -0.04 -0.08 0.27 -0.22 0.12 33 1 -0.03 0.07 0.08 -0.08 0.04 -0.33 -0.00 -0.07 -0.08 34 1 -0.14 0.39 0.09 0.19 -0.10 0.09 0.03 -0.10 -0.05 35 1 0.05 0.08 0.11 -0.14 0.02 -0.12 0.06 -0.00 0.07 36 1 0.05 -0.10 -0.19 -0.09 0.31 0.31 0.02 -0.09 -0.06 37 1 0.09 0.05 0.00 -0.12 -0.18 -0.22 0.03 0.08 0.12 38 1 -0.09 -0.00 0.14 0.10 -0.01 -0.16 0.05 0.01 -0.12 39 1 0.01 0.09 0.04 -0.12 -0.09 -0.10 -0.02 -0.05 -0.04 40 1 0.04 0.03 -0.02 -0.11 -0.05 0.08 -0.03 -0.01 -0.00 41 1 -0.01 -0.03 0.04 0.14 0.08 -0.14 -0.03 0.00 -0.02 42 1 0.30 -0.23 -0.16 0.18 -0.13 -0.09 -0.00 0.01 -0.01 43 1 0.09 0.04 -0.08 -0.13 -0.06 0.14 0.50 0.21 -0.51 44 1 0.33 -0.16 -0.26 0.11 -0.04 -0.10 0.01 -0.01 -0.01 45 1 0.07 0.01 0.03 -0.11 -0.01 -0.04 0.24 0.04 0.06 46 1 0.02 0.02 -0.07 -0.03 -0.03 0.11 0.02 0.04 -0.12 47 1 0.03 0.02 -0.04 -0.06 -0.02 0.04 0.06 0.02 -0.02 48 1 0.05 0.01 -0.00 -0.07 -0.02 0.01 0.14 0.04 -0.04 79 80 81 A A A Frequencies -- 1119.8675 1130.8532 1141.6079 Red. masses -- 1.8381 2.0527 2.0821 Frc consts -- 1.3582 1.5466 1.5988 IR Inten -- 30.0403 25.7184 59.5169 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 2 9 0.01 -0.01 0.04 0.00 -0.00 0.01 -0.01 0.00 -0.02 3 9 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 -0.00 -0.01 4 8 -0.01 -0.01 0.03 -0.01 -0.00 0.02 -0.03 -0.02 0.06 5 7 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.03 6 7 0.06 0.02 -0.01 -0.05 -0.01 -0.02 0.05 0.02 -0.05 7 7 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.04 -0.10 -0.05 0.08 0.00 0.04 0.07 -0.10 11 6 -0.04 -0.00 0.01 0.13 -0.12 -0.13 -0.02 -0.10 -0.09 12 6 0.03 0.03 0.04 0.01 0.00 0.00 -0.03 0.00 0.03 13 6 0.02 0.02 -0.07 0.01 -0.01 -0.02 -0.01 -0.01 0.01 14 6 0.01 0.01 -0.01 -0.12 0.04 0.08 -0.03 0.03 0.06 15 6 0.06 -0.01 0.07 0.00 0.02 0.05 0.06 0.01 0.12 16 6 0.00 0.02 -0.07 0.00 0.01 -0.01 0.01 -0.01 0.03 17 6 -0.07 -0.02 0.04 -0.02 -0.00 0.01 0.02 0.01 0.01 18 6 -0.03 -0.01 0.01 -0.00 0.00 -0.03 -0.01 -0.01 0.01 19 6 -0.06 -0.03 0.06 -0.01 -0.01 0.02 0.02 0.01 -0.01 20 6 0.06 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 21 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 -0.02 -0.03 22 6 -0.03 -0.00 -0.02 0.04 0.00 0.03 -0.04 -0.01 -0.01 23 6 -0.03 -0.00 -0.02 -0.01 -0.00 -0.01 0.03 0.00 0.01 24 6 -0.04 -0.02 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.05 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.02 0.01 -0.04 27 6 -0.02 0.00 -0.01 0.03 0.00 0.01 -0.06 -0.01 -0.01 28 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.04 -0.01 -0.01 29 6 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.03 0.02 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.02 -0.00 0.03 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 32 1 -0.16 -0.00 -0.09 0.26 -0.14 -0.04 -0.27 -0.05 -0.27 33 1 0.03 0.01 0.08 0.01 -0.02 -0.01 -0.06 0.18 -0.05 34 1 -0.05 0.06 0.01 -0.00 -0.06 -0.03 0.11 -0.16 0.02 35 1 -0.01 -0.08 -0.08 0.14 0.24 0.40 0.01 0.10 0.13 36 1 -0.01 -0.02 0.04 0.09 -0.17 -0.30 0.01 -0.00 -0.02 37 1 -0.04 0.01 0.03 0.19 0.18 0.14 0.03 0.05 0.03 38 1 -0.01 -0.01 0.07 0.12 0.00 -0.16 0.06 -0.02 -0.10 39 1 -0.29 -0.05 -0.17 -0.11 -0.05 -0.09 0.15 0.00 0.12 40 1 0.12 -0.03 0.22 0.02 -0.01 0.05 -0.13 0.01 -0.14 41 1 0.72 0.22 -0.21 0.24 0.07 -0.06 -0.27 -0.08 0.08 42 1 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.11 -0.11 -0.03 43 1 0.13 0.07 -0.16 -0.20 -0.12 0.22 0.10 0.04 -0.13 44 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.00 45 1 0.10 0.02 0.01 -0.18 -0.04 0.01 0.31 0.06 -0.02 46 1 0.00 0.01 -0.04 0.11 0.05 -0.10 -0.21 -0.10 0.22 47 1 0.00 -0.00 0.02 0.10 0.05 -0.11 -0.18 -0.09 0.20 48 1 0.07 0.02 -0.02 -0.19 -0.04 0.02 0.37 0.08 -0.02 82 83 84 A A A Frequencies -- 1146.0271 1171.0648 1182.6273 Red. masses -- 1.5358 1.7823 1.7729 Frc consts -- 1.1885 1.4401 1.4610 IR Inten -- 0.9875 79.8534 33.9604 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.07 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 0.07 0.01 0.02 -0.00 -0.00 -0.00 4 8 0.02 0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.03 5 7 0.01 -0.00 -0.02 -0.00 0.01 0.00 0.04 -0.02 -0.07 6 7 -0.07 -0.01 -0.00 0.01 0.00 -0.01 0.03 0.01 -0.03 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.03 8 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.02 0.06 0.00 0.00 0.03 -0.06 -0.02 0.08 11 6 0.06 0.03 0.01 -0.01 -0.01 -0.03 -0.04 0.01 -0.08 12 6 0.02 -0.00 -0.02 -0.00 -0.00 -0.00 0.02 0.01 -0.03 13 6 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.10 0.01 0.02 14 6 -0.02 -0.01 -0.01 -0.00 -0.00 0.02 0.01 -0.02 0.05 15 6 -0.05 -0.00 -0.04 0.01 0.00 0.02 0.04 -0.01 0.07 16 6 -0.00 0.00 -0.02 -0.09 0.01 -0.12 0.02 0.01 -0.02 17 6 -0.02 -0.00 -0.00 0.05 0.01 0.01 0.01 0.00 0.01 18 6 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.01 -0.00 0.00 -0.04 0.01 -0.07 -0.03 -0.01 0.02 20 6 0.01 0.00 -0.00 -0.04 -0.01 -0.00 -0.03 0.00 -0.03 21 6 -0.02 0.01 0.01 -0.00 -0.00 0.01 -0.04 0.05 0.00 22 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 23 6 -0.02 -0.00 -0.01 -0.10 -0.01 -0.06 0.01 -0.00 0.01 24 6 0.07 0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.01 25 6 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.05 26 6 0.03 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.05 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 -0.08 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.04 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 0.22 0.00 0.13 -0.08 0.03 -0.07 -0.16 0.02 -0.18 33 1 0.03 -0.11 0.02 -0.00 0.00 -0.03 0.10 -0.40 -0.05 34 1 -0.06 0.08 -0.02 0.00 -0.03 -0.02 -0.18 0.43 0.06 35 1 0.04 0.02 0.06 -0.02 0.05 0.04 -0.07 0.15 0.08 36 1 0.02 -0.05 -0.09 0.00 0.04 0.00 -0.00 0.12 0.01 37 1 0.05 0.03 0.02 0.01 -0.02 -0.03 0.01 -0.08 -0.13 38 1 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.06 0.01 -0.08 39 1 -0.10 -0.01 -0.08 0.28 0.02 0.24 0.02 -0.01 0.02 40 1 0.08 -0.00 0.09 0.64 0.01 0.53 -0.18 -0.01 -0.10 41 1 0.19 0.06 -0.05 -0.26 -0.08 0.06 -0.17 -0.04 0.01 42 1 -0.06 0.06 0.02 0.03 -0.04 0.01 -0.36 0.44 0.01 43 1 -0.09 -0.04 0.10 0.01 0.00 -0.01 0.02 0.01 -0.03 44 1 0.02 -0.02 -0.01 0.03 -0.01 -0.02 -0.02 -0.04 0.06 45 1 0.26 0.06 -0.04 0.01 0.00 0.00 0.04 0.01 0.00 46 1 -0.34 -0.18 0.44 0.01 0.01 -0.02 0.03 0.02 -0.05 47 1 -0.26 -0.11 0.24 0.00 -0.00 0.00 -0.00 -0.01 0.02 48 1 0.43 0.08 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 85 86 87 A A A Frequencies -- 1185.6206 1205.8790 1210.1014 Red. masses -- 1.9234 1.2290 2.4721 Frc consts -- 1.5930 1.0530 2.1329 IR Inten -- 27.6492 16.6592 20.7069 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 3 9 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 -0.04 5 7 0.03 -0.05 0.04 0.00 0.00 0.00 0.02 0.01 0.01 6 7 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.03 0.01 -0.02 7 7 0.01 -0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 0.06 -0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.00 10 6 0.03 0.01 -0.05 0.02 0.00 0.03 0.11 0.01 0.19 11 6 0.02 -0.02 0.03 -0.00 0.00 -0.01 -0.06 0.02 -0.08 12 6 -0.03 0.04 -0.01 -0.01 -0.01 -0.01 -0.04 -0.04 -0.06 13 6 -0.03 -0.00 -0.01 -0.03 -0.01 0.01 -0.14 -0.05 0.04 14 6 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.02 -0.04 0.05 15 6 -0.02 0.00 -0.03 -0.01 -0.00 0.00 0.02 0.00 0.04 16 6 -0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.04 -0.03 0.09 17 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.02 -0.08 18 6 0.00 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 0.01 19 6 0.01 0.00 -0.01 0.01 0.00 -0.00 0.07 0.02 -0.03 20 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.04 -0.00 0.04 21 6 0.07 0.04 -0.13 0.00 0.00 -0.00 0.01 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 23 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.01 25 6 -0.08 -0.03 0.14 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 0.04 0.00 0.02 -0.02 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.01 0.01 -0.04 0.00 -0.00 0.01 28 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.04 0.01 0.00 -0.01 29 6 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.01 0.00 0.00 30 6 -0.00 -0.00 -0.00 0.07 0.02 -0.03 -0.03 -0.01 0.01 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 0.06 -0.01 0.07 -0.01 0.00 -0.02 -0.23 0.00 -0.24 33 1 -0.07 0.22 0.01 -0.02 0.03 -0.00 -0.08 0.13 -0.03 34 1 0.03 -0.05 -0.02 0.02 -0.03 -0.01 0.09 -0.10 -0.03 35 1 0.03 -0.06 -0.03 -0.01 0.02 0.01 -0.08 0.16 0.07 36 1 0.00 -0.06 -0.00 -0.00 0.02 0.00 -0.01 0.16 0.03 37 1 -0.00 0.04 0.07 0.00 -0.01 -0.02 0.01 -0.09 -0.13 38 1 -0.02 -0.00 0.03 0.00 0.00 0.00 0.03 0.01 -0.01 39 1 0.03 0.01 0.03 -0.06 -0.00 -0.07 -0.36 -0.02 -0.40 40 1 0.10 0.01 0.07 0.05 0.00 0.03 0.27 0.02 0.15 41 1 0.02 0.00 0.01 0.07 0.02 -0.01 0.35 0.10 -0.05 42 1 -0.29 0.50 -0.13 0.00 0.00 -0.00 -0.02 0.04 -0.01 43 1 -0.01 -0.00 0.01 -0.06 -0.02 0.05 0.08 0.03 -0.08 44 1 -0.49 0.22 0.42 -0.01 0.00 0.01 -0.02 -0.00 0.02 45 1 -0.02 -0.00 -0.00 0.42 0.07 0.05 -0.13 -0.02 -0.02 46 1 -0.01 -0.01 0.02 0.16 0.11 -0.30 -0.02 -0.02 0.05 47 1 0.00 0.00 -0.01 -0.34 -0.20 0.51 0.11 0.07 -0.17 48 1 0.00 -0.00 0.00 -0.47 -0.08 -0.07 0.15 0.02 0.02 88 89 90 A A A Frequencies -- 1239.1138 1243.5767 1248.1373 Red. masses -- 3.2643 1.7770 1.8142 Frc consts -- 2.9530 1.6192 1.6651 IR Inten -- 59.8812 39.4876 7.0213 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.02 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 -0.01 0.01 0.02 0.04 -0.03 -0.03 -0.02 0.02 0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.02 0.00 -0.03 0.05 -0.01 0.01 -0.03 0.01 8 7 0.01 0.01 -0.02 -0.02 -0.04 0.07 0.01 0.02 -0.04 9 7 -0.09 -0.03 0.04 -0.04 -0.01 0.02 -0.04 -0.01 0.02 10 6 -0.02 -0.02 0.03 0.08 0.05 -0.07 -0.04 -0.02 0.03 11 6 -0.04 0.02 -0.02 0.02 -0.06 0.04 0.01 0.03 -0.02 12 6 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.02 0.00 -0.01 13 6 0.02 0.00 0.01 -0.05 -0.01 -0.01 0.02 0.00 0.00 14 6 0.01 -0.01 0.01 -0.00 0.03 -0.02 -0.01 -0.02 0.01 15 6 0.03 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.01 0.03 16 6 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.01 0.01 -0.02 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.07 -0.00 -0.01 0.02 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.01 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 21 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 22 6 0.09 0.04 -0.07 -0.02 -0.01 0.01 -0.09 -0.03 0.07 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.01 24 6 -0.14 -0.04 0.04 0.03 0.01 -0.02 0.13 0.04 -0.06 25 6 -0.01 0.01 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.01 26 6 -0.06 -0.04 0.10 -0.02 -0.01 0.03 -0.02 -0.01 0.03 27 6 -0.12 -0.02 0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.03 28 6 0.10 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.02 29 6 0.08 0.03 -0.06 0.02 0.00 0.01 0.00 -0.01 0.04 30 6 0.25 0.08 -0.12 0.10 0.03 -0.05 0.11 0.03 -0.04 31 6 -0.04 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.01 32 1 0.02 -0.08 -0.02 -0.09 0.17 0.08 0.01 -0.06 -0.07 33 1 -0.01 0.06 0.03 -0.01 -0.05 -0.07 0.02 -0.02 0.02 34 1 0.00 -0.11 -0.06 0.02 0.22 0.14 -0.03 -0.07 -0.05 35 1 -0.04 0.04 -0.01 0.05 -0.11 -0.05 -0.01 0.06 0.05 36 1 -0.00 0.05 0.01 -0.01 -0.08 0.04 0.01 0.02 -0.04 37 1 -0.02 -0.05 -0.05 -0.02 0.07 0.11 0.03 -0.02 -0.04 38 1 -0.05 0.00 0.07 0.10 -0.00 -0.14 -0.04 0.00 0.05 39 1 -0.01 -0.00 -0.01 -0.03 0.00 -0.04 0.03 -0.00 0.03 40 1 -0.03 -0.00 -0.02 0.12 0.01 0.08 -0.06 -0.00 -0.04 41 1 -0.01 -0.00 -0.01 0.02 0.00 0.02 -0.00 0.00 -0.01 42 1 0.11 -0.13 -0.01 -0.32 0.39 0.03 0.17 -0.21 -0.01 43 1 -0.45 -0.18 0.37 0.14 0.05 -0.12 0.47 0.19 -0.38 44 1 -0.13 0.09 0.09 0.41 -0.26 -0.26 -0.22 0.14 0.14 45 1 -0.28 -0.08 0.09 -0.24 -0.05 0.02 -0.38 -0.07 -0.01 46 1 -0.32 -0.14 0.28 -0.14 -0.07 0.15 -0.16 -0.09 0.21 47 1 0.11 0.03 -0.01 -0.01 -0.01 0.02 -0.07 -0.03 0.05 48 1 0.07 0.03 -0.07 -0.13 -0.02 -0.01 -0.30 -0.06 0.01 91 92 93 A A A Frequencies -- 1264.3909 1273.0306 1324.4495 Red. masses -- 1.6348 1.9218 3.3914 Frc consts -- 1.5398 1.8350 3.5051 IR Inten -- 3.4403 30.1710 43.7676 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.01 0.03 -0.00 -0.00 0.01 0.02 -0.01 0.07 3 9 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.02 -0.02 4 8 0.01 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.01 5 7 0.01 -0.04 0.05 0.00 0.07 -0.08 -0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 0.01 0.04 0.00 0.02 7 7 -0.01 0.05 -0.04 0.00 -0.06 0.06 -0.00 0.01 0.00 8 7 -0.02 -0.01 0.04 0.03 0.01 -0.05 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.01 -0.03 0.08 0.10 0.05 0.04 0.02 -0.01 0.06 11 6 -0.01 0.03 -0.02 0.01 -0.06 0.01 -0.01 -0.02 -0.02 12 6 -0.02 0.03 -0.02 0.01 -0.08 -0.01 0.00 0.01 -0.00 13 6 -0.05 0.01 -0.09 -0.10 -0.00 -0.08 -0.06 0.01 -0.08 14 6 -0.00 -0.02 0.02 0.01 0.02 -0.02 0.01 0.01 0.00 15 6 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.00 16 6 0.05 0.03 -0.08 0.02 0.01 -0.04 -0.07 0.03 -0.16 17 6 -0.04 -0.01 0.00 -0.04 -0.01 -0.01 -0.09 -0.05 0.10 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.07 -0.00 -0.06 19 6 0.00 -0.00 0.00 0.03 0.01 -0.01 0.01 -0.00 0.01 20 6 -0.00 -0.01 0.02 0.01 -0.01 0.04 0.11 0.02 0.03 21 6 0.04 -0.01 -0.04 -0.06 0.02 0.05 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.04 23 6 -0.03 -0.02 0.06 -0.02 -0.01 0.04 0.26 0.06 -0.02 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.03 0.02 -0.10 25 6 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 0.02 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.03 -0.11 -0.07 -0.15 0.28 0.07 -0.05 0.13 0.03 33 1 -0.08 0.24 0.04 0.06 -0.26 -0.09 0.01 -0.01 -0.04 34 1 0.07 -0.24 -0.10 -0.04 0.32 0.14 -0.01 -0.09 -0.05 35 1 -0.03 0.07 0.04 0.03 -0.06 -0.04 -0.02 0.00 -0.02 36 1 0.00 0.05 -0.03 -0.01 -0.03 0.06 0.00 0.01 0.02 37 1 0.02 -0.04 -0.06 -0.03 0.04 0.08 -0.03 -0.01 0.01 38 1 -0.08 -0.01 0.07 0.08 0.00 -0.18 -0.00 0.00 0.02 39 1 0.43 0.01 0.45 0.34 0.00 0.36 -0.26 -0.06 -0.03 40 1 -0.26 -0.00 -0.23 -0.11 0.01 -0.13 0.10 0.00 0.07 41 1 0.28 0.08 -0.06 0.28 0.07 -0.04 -0.39 -0.14 0.21 42 1 -0.14 0.21 -0.03 0.13 -0.21 0.05 0.01 -0.01 -0.01 43 1 0.02 0.01 -0.01 -0.03 -0.02 0.02 -0.03 -0.02 0.06 44 1 0.24 -0.15 -0.16 -0.26 0.15 0.18 0.01 -0.01 0.00 45 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.38 0.06 0.04 46 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.18 -0.11 0.30 47 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.12 0.07 -0.19 48 1 -0.01 -0.00 0.00 0.02 0.01 -0.00 -0.33 -0.06 -0.01 94 95 96 A A A Frequencies -- 1324.8041 1334.8178 1341.0030 Red. masses -- 1.9241 2.9988 1.8601 Frc consts -- 1.9897 3.1480 1.9708 IR Inten -- 51.5778 40.5222 38.2482 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.01 0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.05 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 5 7 0.00 0.01 -0.01 -0.02 0.17 -0.14 -0.03 0.04 0.02 6 7 0.06 0.01 0.03 -0.01 -0.00 0.00 0.01 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.07 0.07 0.01 -0.04 0.07 -0.03 8 7 0.00 -0.00 -0.00 0.10 -0.04 -0.10 0.05 0.00 -0.07 9 7 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.01 -0.02 0.04 0.01 -0.05 -0.10 -0.04 0.06 11 6 -0.02 -0.00 -0.00 -0.02 0.09 0.04 0.01 -0.10 -0.05 12 6 -0.00 -0.01 -0.00 0.02 -0.09 0.07 0.02 -0.01 -0.01 13 6 0.02 -0.00 0.03 -0.01 0.01 -0.03 0.03 -0.01 0.06 14 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.03 0.04 -0.03 15 6 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 16 6 0.03 -0.01 0.07 -0.01 -0.00 0.01 0.03 0.01 -0.02 17 6 0.04 0.02 -0.04 0.00 -0.00 0.02 0.00 0.01 -0.02 18 6 -0.09 -0.00 -0.07 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 20 6 -0.05 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.03 21 6 -0.00 0.00 0.00 -0.04 0.03 0.03 0.01 -0.01 -0.01 22 6 -0.00 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.11 -0.03 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.03 24 6 -0.04 0.03 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 25 6 -0.00 -0.00 0.00 -0.03 -0.13 0.18 -0.01 -0.08 0.10 26 6 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.03 -0.01 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.03 -0.00 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.01 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.01 31 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 -0.03 0.00 0.19 -0.58 -0.18 -0.16 0.73 0.30 33 1 -0.01 0.03 0.03 -0.00 0.12 -0.06 -0.04 0.19 0.11 34 1 0.02 0.04 0.03 0.12 -0.28 0.02 0.02 -0.19 -0.08 35 1 -0.01 -0.01 -0.02 -0.03 0.05 0.05 0.03 -0.07 -0.08 36 1 0.00 0.01 0.00 0.03 0.02 -0.13 -0.04 -0.03 0.16 37 1 -0.01 -0.01 -0.01 0.06 -0.04 -0.11 -0.10 0.04 0.13 38 1 0.01 -0.00 -0.01 -0.03 -0.01 0.04 0.07 0.01 -0.08 39 1 0.11 0.02 0.01 0.01 -0.00 0.03 -0.04 0.00 -0.06 40 1 -0.04 -0.00 -0.03 0.02 -0.00 0.02 -0.05 -0.00 -0.04 41 1 0.17 0.06 -0.09 -0.02 -0.01 0.02 -0.00 0.01 -0.03 42 1 -0.01 0.00 0.00 0.03 -0.06 0.02 0.08 -0.09 -0.01 43 1 -0.04 -0.02 0.08 -0.00 0.00 0.00 0.01 -0.00 -0.00 44 1 0.01 -0.01 -0.00 0.34 -0.39 -0.04 0.18 -0.21 -0.02 45 1 0.52 0.09 0.06 -0.01 -0.00 -0.00 -0.04 -0.01 -0.00 46 1 -0.24 -0.16 0.41 0.01 0.00 -0.01 0.01 0.01 -0.02 47 1 0.17 0.10 -0.26 -0.01 -0.00 0.01 -0.02 -0.01 0.04 48 1 -0.45 -0.09 -0.02 0.01 0.00 0.00 0.03 0.01 0.01 97 98 99 A A A Frequencies -- 1351.3765 1362.6585 1377.3940 Red. masses -- 3.5454 1.6059 2.6388 Frc consts -- 3.8147 1.7569 2.9497 IR Inten -- 3.9528 6.2452 25.2183 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 5 7 -0.01 -0.01 0.01 0.04 0.06 -0.06 0.01 -0.11 0.12 6 7 -0.09 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.01 0.02 -0.01 0.02 -0.06 0.04 -0.00 0.08 -0.08 8 7 0.01 0.00 -0.01 -0.02 -0.03 0.05 0.01 0.11 -0.13 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.01 -0.01 0.00 -0.06 0.01 0.00 0.01 0.01 0.01 11 6 0.03 -0.00 0.01 -0.02 0.01 -0.01 -0.00 0.02 0.01 12 6 0.00 0.02 0.01 0.02 -0.13 -0.04 -0.00 -0.04 -0.10 13 6 0.00 0.00 0.01 0.02 -0.01 0.01 0.02 0.03 -0.10 14 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.02 0.01 -0.02 -0.04 -0.02 0.04 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.01 0.05 18 6 0.17 0.01 0.12 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.03 -0.00 0.04 20 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.05 -0.02 0.03 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.09 0.07 22 6 0.00 0.02 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.07 24 6 -0.01 -0.04 0.16 0.01 -0.00 0.02 -0.00 -0.00 0.00 25 6 -0.00 -0.01 0.02 0.01 0.03 -0.05 -0.03 -0.03 0.07 26 6 -0.15 -0.01 -0.06 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 27 6 0.01 0.03 -0.11 0.00 0.00 -0.01 -0.00 -0.00 0.00 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.00 29 6 -0.05 0.01 -0.08 -0.01 -0.00 -0.01 0.00 0.00 -0.00 30 6 0.14 -0.04 0.25 0.01 -0.00 0.02 0.00 -0.00 0.00 31 6 -0.02 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.04 0.05 -0.02 0.11 -0.01 0.09 0.04 -0.14 -0.05 33 1 0.03 -0.09 -0.04 -0.23 0.78 0.34 -0.11 0.19 0.35 34 1 -0.02 -0.05 -0.03 0.11 0.19 0.15 -0.02 0.71 0.22 35 1 0.03 0.01 0.03 -0.02 -0.02 -0.03 -0.02 0.02 0.01 36 1 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.02 -0.03 37 1 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.02 -0.01 -0.02 38 1 -0.00 -0.00 0.01 0.08 0.01 -0.14 0.11 0.01 -0.16 39 1 -0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.04 40 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 41 1 0.00 0.00 -0.00 -0.07 -0.02 0.01 0.01 -0.00 0.01 42 1 0.03 -0.03 -0.00 -0.12 0.14 0.02 0.09 -0.19 0.09 43 1 -0.02 0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 0.00 44 1 0.03 -0.03 -0.00 -0.06 0.08 -0.00 0.09 -0.11 -0.01 45 1 0.29 0.06 -0.03 -0.01 -0.00 -0.01 0.00 0.00 -0.00 46 1 -0.12 -0.04 0.06 -0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 0.31 0.20 -0.52 0.00 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.46 -0.06 -0.13 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1380.9124 1385.7307 1401.4630 Red. masses -- 4.5217 6.0115 1.2518 Frc consts -- 5.0803 6.8013 1.4486 IR Inten -- 26.8560 2.0451 3.2693 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.01 0.02 0.01 0.00 -0.01 -0.00 0.00 0.01 5 7 0.01 -0.05 0.04 -0.01 0.05 -0.03 0.00 0.00 -0.00 6 7 -0.05 -0.01 -0.02 -0.13 -0.01 -0.08 0.02 0.00 0.00 7 7 0.00 0.02 -0.03 -0.00 -0.02 0.02 0.00 -0.00 0.00 8 7 0.00 0.05 -0.05 -0.00 -0.04 0.05 -0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.06 -0.07 -0.02 0.05 -0.00 -0.01 -0.01 11 6 0.07 0.04 0.08 0.05 -0.02 -0.00 0.01 0.02 0.02 12 6 -0.00 -0.02 -0.02 0.02 -0.02 0.01 0.00 -0.00 0.00 13 6 -0.05 -0.06 0.22 0.05 0.04 -0.14 0.00 0.00 0.00 14 6 -0.04 -0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.09 -0.11 15 6 -0.03 0.01 -0.04 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 16 6 0.13 0.06 -0.12 -0.08 -0.04 0.06 0.01 0.00 -0.00 17 6 -0.11 0.00 -0.11 0.08 -0.00 0.08 -0.01 -0.00 -0.00 18 6 0.12 0.01 0.08 0.28 0.01 0.19 -0.01 0.00 -0.01 19 6 -0.11 0.01 -0.12 0.08 -0.00 0.09 -0.01 -0.00 -0.00 20 6 0.16 0.05 -0.07 -0.11 -0.03 0.04 0.01 0.00 -0.00 21 6 0.00 -0.04 0.04 -0.00 0.04 -0.03 -0.00 -0.00 0.00 22 6 -0.02 0.00 -0.03 -0.06 0.00 -0.06 0.00 -0.00 0.00 23 6 -0.01 -0.05 0.18 0.01 0.03 -0.12 0.00 -0.00 0.00 24 6 -0.09 0.00 -0.08 -0.18 0.00 -0.15 0.00 0.00 0.00 25 6 -0.02 -0.00 0.03 0.02 -0.00 -0.02 -0.00 0.00 -0.00 26 6 0.04 0.00 0.01 0.07 0.01 0.01 -0.00 -0.00 0.00 27 6 -0.03 -0.02 0.06 -0.08 -0.05 0.13 0.00 0.00 -0.00 28 6 -0.02 -0.03 0.08 -0.06 -0.06 0.17 0.00 0.00 -0.00 29 6 0.08 0.02 0.00 0.18 0.04 0.00 -0.01 -0.00 0.00 30 6 -0.03 0.02 -0.08 -0.06 0.03 -0.16 0.00 -0.00 0.00 31 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 32 1 -0.31 -0.26 -0.43 -0.19 0.24 -0.05 -0.03 -0.06 -0.05 33 1 -0.03 0.07 0.09 -0.03 0.17 0.04 -0.00 0.02 0.01 34 1 -0.05 0.32 0.11 0.04 -0.22 -0.07 0.00 0.00 0.01 35 1 0.05 -0.04 0.07 0.07 0.06 0.07 0.12 0.49 0.31 36 1 0.03 -0.06 -0.12 -0.06 0.02 0.09 -0.26 0.31 0.37 37 1 0.11 0.00 -0.11 0.02 0.05 0.10 0.03 0.15 0.54 38 1 0.13 0.02 -0.21 -0.03 -0.00 0.04 0.05 0.01 -0.08 39 1 -0.03 0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.01 40 1 0.06 0.01 0.02 -0.07 -0.00 -0.04 0.00 -0.00 0.01 41 1 -0.13 -0.03 0.02 0.08 0.02 -0.02 -0.01 -0.00 0.01 42 1 0.02 -0.06 0.05 -0.01 0.06 -0.04 -0.01 0.00 0.00 43 1 0.04 0.03 -0.08 0.13 0.08 -0.23 -0.01 -0.00 0.01 44 1 0.03 -0.03 -0.01 -0.03 0.03 0.01 -0.00 0.00 -0.00 45 1 0.13 0.02 0.02 0.26 0.04 0.03 -0.00 -0.00 0.00 46 1 -0.01 -0.01 0.03 -0.01 -0.01 0.03 -0.00 -0.00 0.00 47 1 0.11 0.05 -0.10 0.25 0.12 -0.27 -0.01 -0.00 0.01 48 1 -0.03 -0.00 -0.01 -0.11 -0.01 -0.03 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1406.0233 1418.7726 1449.3015 Red. masses -- 1.7152 3.3934 1.3904 Frc consts -- 1.9977 4.0245 1.7208 IR Inten -- 19.9688 52.7174 196.3961 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.02 0.02 0.02 0.03 -0.05 -0.03 5 7 0.01 -0.01 -0.00 -0.07 -0.01 0.10 -0.03 0.02 0.01 6 7 -0.04 -0.00 -0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.01 -0.01 -0.10 0.14 -0.01 0.00 0.01 -0.01 8 7 -0.00 0.03 -0.03 0.02 -0.13 0.11 0.00 -0.02 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.06 0.03 -0.02 0.04 -0.02 -0.02 -0.02 0.12 -0.00 11 6 -0.12 -0.01 -0.10 -0.04 0.02 -0.01 0.03 -0.03 -0.01 12 6 -0.01 0.01 0.01 0.01 -0.02 -0.05 0.00 -0.05 -0.03 13 6 -0.02 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 15 6 0.05 -0.01 0.08 0.02 -0.00 0.02 -0.01 0.00 0.00 16 6 0.03 0.01 -0.00 0.02 0.00 0.00 0.03 0.00 0.02 17 6 -0.03 -0.00 -0.02 -0.02 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.05 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.03 -0.00 -0.03 -0.02 -0.00 -0.01 -0.03 -0.00 -0.01 20 6 0.04 0.01 -0.00 0.02 0.00 0.00 0.03 0.01 0.00 21 6 0.00 -0.03 0.03 -0.03 0.19 -0.16 0.01 0.02 -0.03 22 6 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.03 0.02 0.01 0.16 -0.15 -0.06 0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.70 -0.08 0.56 0.24 -0.15 0.12 -0.08 0.08 -0.04 33 1 0.02 -0.08 -0.09 0.00 -0.16 0.26 -0.02 -0.07 0.17 34 1 -0.04 0.06 0.01 0.13 0.29 0.15 0.11 0.23 0.14 35 1 -0.11 0.10 -0.08 -0.05 0.03 -0.03 0.09 -0.02 0.07 36 1 -0.01 0.07 0.08 0.01 0.01 -0.02 -0.05 0.05 0.08 37 1 -0.14 -0.03 0.10 -0.04 -0.02 0.02 0.09 0.03 -0.01 38 1 -0.07 -0.01 0.11 0.19 0.02 -0.32 -0.47 -0.07 0.75 39 1 0.02 -0.00 0.02 0.01 0.00 0.02 0.02 -0.01 0.04 40 1 0.04 -0.00 0.04 0.02 -0.00 0.03 0.03 -0.01 0.05 41 1 -0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.06 -0.02 0.03 42 1 -0.04 0.02 0.03 0.37 -0.27 -0.19 0.03 -0.00 -0.03 43 1 0.04 0.02 -0.06 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.04 -0.02 -0.03 -0.21 0.08 0.20 0.04 -0.04 -0.01 45 1 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.04 0.02 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 48 1 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1460.2655 1474.1742 1485.8373 Red. masses -- 3.3963 3.0839 1.3102 Frc consts -- 4.2670 3.9487 1.7043 IR Inten -- 19.6589 38.9865 9.4954 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 -0.05 0.01 -0.00 0.02 3 9 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.01 0.00 -0.01 4 8 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 0.01 5 7 0.00 0.00 -0.00 0.02 -0.00 -0.03 0.01 0.00 -0.03 6 7 0.04 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 8 7 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 -0.06 0.05 -0.00 -0.01 -0.02 11 6 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.03 0.06 -0.02 -0.05 0.05 -0.04 13 6 0.00 -0.00 0.00 0.01 0.03 -0.11 -0.00 -0.01 0.03 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 15 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.18 -0.00 0.16 -0.05 0.00 -0.06 17 6 0.00 0.00 -0.00 -0.12 -0.03 0.00 0.04 0.01 0.00 18 6 -0.12 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.15 -0.04 0.01 0.04 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.15 0.02 0.05 -0.05 -0.01 -0.02 21 6 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.00 0.01 22 6 0.04 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.16 0.02 -0.01 0.05 24 6 0.08 -0.00 0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 26 6 0.21 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.17 -0.05 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.19 -0.05 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.17 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.03 -0.02 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.03 -0.08 0.08 -0.03 0.03 -0.02 0.01 33 1 -0.00 -0.01 0.02 -0.02 -0.23 0.33 -0.04 -0.35 0.55 34 1 0.02 -0.00 0.01 0.44 -0.28 0.05 0.66 -0.14 0.21 35 1 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.05 0.00 36 1 -0.00 0.01 -0.00 0.02 -0.06 -0.02 0.01 -0.06 -0.00 37 1 0.01 0.00 0.01 -0.05 -0.02 -0.02 -0.08 -0.03 0.02 38 1 -0.00 -0.00 0.00 0.14 0.02 -0.24 0.00 -0.00 -0.01 39 1 -0.00 0.00 -0.00 0.06 -0.03 0.19 -0.02 0.01 -0.06 40 1 -0.00 0.00 -0.00 0.08 -0.05 0.25 -0.02 0.01 -0.07 41 1 0.00 0.00 -0.00 -0.32 -0.12 0.20 0.09 0.04 -0.06 42 1 -0.00 0.00 0.00 -0.03 0.02 0.02 -0.02 0.02 0.01 43 1 -0.10 -0.04 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.02 -0.01 -0.02 45 1 -0.49 -0.05 -0.16 0.00 0.00 0.00 0.01 0.00 0.00 46 1 0.06 0.10 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.04 0.10 -0.34 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.46 -0.05 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1489.8479 1497.3028 1519.7550 Red. masses -- 1.0435 1.0756 4.2335 Frc consts -- 1.3647 1.4208 5.7610 IR Inten -- 9.2807 8.4097 34.2237 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 5 7 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.26 -0.20 -0.12 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.13 0.12 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.07 -0.04 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.02 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.02 -0.02 0.00 12 6 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.08 0.07 0.04 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.02 -0.02 0.01 -0.00 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.15 0.07 0.14 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 23 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.13 -0.12 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.03 0.05 0.09 0.10 -0.04 0.06 -0.05 0.05 -0.01 33 1 -0.00 -0.03 0.05 -0.01 0.01 0.01 -0.12 0.38 -0.09 34 1 0.06 -0.03 0.01 0.03 -0.04 -0.00 0.13 -0.34 -0.04 35 1 -0.07 -0.32 -0.19 0.55 -0.30 0.30 -0.08 0.06 -0.04 36 1 -0.02 0.60 -0.21 -0.21 -0.08 0.45 0.03 0.02 -0.06 37 1 0.59 0.26 0.09 0.26 0.00 -0.40 -0.04 0.01 0.09 38 1 0.03 0.00 -0.05 0.04 0.00 -0.07 -0.19 -0.03 0.33 39 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 41 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 42 1 -0.00 0.00 0.00 0.00 -0.01 0.01 0.05 -0.22 0.16 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 44 1 -0.00 0.00 -0.00 -0.02 0.01 0.01 -0.31 0.15 0.25 45 1 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 47 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 48 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 112 113 114 A A A Frequencies -- 1522.2434 1545.3989 1577.9117 Red. masses -- 3.5192 3.6862 4.2581 Frc consts -- 4.8047 5.1869 6.2464 IR Inten -- 2.6164 166.8779 61.9182 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 7 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.02 -0.00 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.07 -0.02 0.03 7 7 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 0.00 -0.00 11 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.21 0.04 0.03 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.10 0.02 -0.01 -0.00 -0.00 0.00 0.16 0.04 -0.04 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.14 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.14 0.01 -0.17 -0.00 0.00 -0.00 18 6 -0.10 -0.08 0.24 -0.00 -0.00 0.00 -0.18 -0.08 0.20 19 6 0.00 -0.00 0.00 -0.09 0.02 -0.15 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.09 -0.05 0.10 -0.00 -0.00 0.00 21 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.03 -0.04 0.00 22 6 0.07 0.06 -0.20 0.00 0.00 -0.00 0.06 0.04 -0.14 23 6 -0.00 -0.00 0.00 0.23 0.04 0.06 0.00 -0.00 0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.20 0.07 -0.10 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.01 26 6 0.08 0.00 0.05 0.00 -0.00 0.00 -0.10 -0.01 -0.05 27 6 0.08 0.06 -0.15 0.00 0.00 -0.00 0.00 -0.02 0.09 28 6 0.04 0.03 -0.09 0.00 0.00 -0.00 -0.05 -0.04 0.13 29 6 0.09 -0.01 0.09 0.00 0.00 0.00 -0.15 -0.02 -0.03 30 6 -0.14 -0.03 0.00 -0.00 -0.00 -0.00 0.14 0.05 -0.07 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.01 -0.01 0.02 0.00 -0.08 -0.00 -0.05 33 1 0.01 -0.03 0.00 -0.01 0.05 0.01 0.01 -0.03 0.00 34 1 -0.00 0.02 0.00 -0.00 -0.03 -0.01 0.01 -0.01 0.00 35 1 0.05 -0.04 0.02 -0.01 0.00 -0.01 0.02 -0.01 0.01 36 1 -0.03 0.05 0.04 0.01 -0.01 -0.01 -0.02 0.03 0.04 37 1 0.06 0.02 -0.02 -0.01 -0.00 0.00 0.03 0.01 -0.00 38 1 0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.02 39 1 -0.00 -0.00 -0.00 0.45 0.02 0.37 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.37 0.02 0.25 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.45 0.11 -0.03 0.00 0.00 -0.00 42 1 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.06 0.06 0.01 43 1 -0.29 -0.07 0.05 -0.00 0.00 -0.00 -0.26 -0.07 0.07 44 1 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.06 0.03 0.05 45 1 -0.30 -0.07 0.03 -0.00 -0.00 0.00 0.43 0.09 -0.02 46 1 -0.27 -0.15 0.37 -0.00 -0.00 0.00 0.22 0.10 -0.21 47 1 -0.25 -0.14 0.32 -0.00 -0.00 0.00 0.24 0.12 -0.28 48 1 -0.38 -0.09 0.06 -0.01 -0.00 0.00 0.39 0.07 0.02 115 116 117 A A A Frequencies -- 1578.8292 1581.4633 1626.6066 Red. masses -- 4.3477 8.6025 7.3779 Frc consts -- 6.3853 12.6763 11.5014 IR Inten -- 97.0214 25.6009 0.0305 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.10 -0.15 0.03 0.01 -0.02 0.00 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.00 -0.36 -0.12 0.18 -0.08 -0.03 0.06 7 7 0.10 -0.08 -0.05 0.01 -0.01 -0.01 0.00 0.00 -0.00 8 7 0.11 -0.15 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.10 -0.02 -0.01 -0.02 -0.01 0.00 12 6 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 0.53 0.15 -0.16 0.11 0.03 -0.05 16 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.03 -0.02 0.04 0.09 0.06 -0.18 -0.00 0.03 -0.14 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.19 0.27 -0.03 -0.02 0.03 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.01 -0.03 -0.07 -0.05 0.15 -0.01 -0.02 0.07 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 0.03 0.01 -0.01 -0.10 -0.01 -0.03 0.16 -0.06 0.36 25 6 -0.21 0.18 0.10 -0.02 0.02 0.01 -0.00 0.00 0.00 26 6 -0.02 -0.00 -0.01 0.10 0.01 0.04 -0.17 0.01 -0.17 27 6 0.00 -0.00 0.01 0.01 -0.01 0.05 -0.01 0.06 -0.24 28 6 -0.01 -0.01 0.03 -0.01 0.03 -0.10 -0.01 -0.07 0.25 29 6 -0.02 -0.00 -0.00 -0.05 0.00 -0.05 0.18 -0.00 0.15 30 6 0.02 0.01 -0.02 0.04 -0.03 0.13 -0.14 0.05 -0.31 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 32 1 0.00 0.00 0.00 -0.34 -0.00 -0.20 -0.08 -0.00 -0.05 33 1 -0.03 0.15 -0.07 0.00 -0.01 -0.02 0.00 -0.01 -0.01 34 1 -0.11 0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.00 35 1 0.00 -0.00 -0.00 0.07 -0.03 0.04 0.01 -0.00 0.01 36 1 -0.00 0.00 -0.00 -0.07 0.10 0.11 -0.01 0.01 0.02 37 1 0.00 0.00 0.00 0.09 0.02 -0.01 0.01 0.00 -0.00 38 1 0.02 0.01 -0.02 -0.02 -0.00 0.04 -0.00 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 42 1 0.38 -0.43 -0.06 0.04 -0.04 -0.01 0.00 -0.00 -0.00 43 1 -0.05 -0.01 0.01 0.14 0.02 0.02 0.04 -0.00 0.06 44 1 0.41 -0.21 -0.32 0.04 -0.02 -0.03 0.00 -0.00 -0.00 45 1 0.08 0.02 -0.00 -0.28 -0.06 0.02 0.26 0.09 -0.15 46 1 0.03 0.01 -0.03 0.03 0.00 0.01 -0.27 -0.08 0.11 47 1 0.04 0.02 -0.05 -0.14 -0.04 0.07 0.30 0.11 -0.17 48 1 0.06 0.01 0.01 0.03 0.02 -0.05 -0.26 -0.08 0.13 118 119 120 A A A Frequencies -- 1662.7234 1679.0002 1689.9086 Red. masses -- 8.7782 6.1209 7.7585 Frc consts -- 14.2987 10.1664 13.0544 IR Inten -- 86.0058 172.4881 169.6516 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.11 -0.36 0.00 0.00 -0.00 -0.22 -0.04 -0.05 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.14 -0.09 0.22 -0.00 -0.00 0.00 0.36 0.08 0.01 17 6 0.08 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.16 18 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.32 -0.03 -0.17 20 6 0.15 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.23 0.04 0.04 24 6 0.00 0.00 -0.00 -0.19 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.23 0.09 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.09 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.30 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.17 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.03 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.02 -0.02 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 38 1 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.30 -0.05 -0.09 0.00 -0.00 0.00 -0.18 0.03 -0.29 40 1 0.30 0.07 -0.01 -0.00 0.00 -0.00 0.20 -0.03 0.32 41 1 -0.27 -0.02 -0.14 -0.00 -0.00 0.00 0.29 0.11 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.37 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.10 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.10 0.11 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.35 0.04 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2357.5798 3080.4504 3114.0645 Red. masses -- 12.6791 1.0358 1.0772 Frc consts -- 41.5214 5.7909 6.1548 IR Inten -- 243.3941 27.3726 9.7175 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.51 -0.16 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.03 -0.05 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 0.03 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.22 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.48 -0.33 0.56 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.48 -0.10 -0.07 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 0.10 -0.23 35 1 -0.00 0.00 -0.00 -0.29 -0.19 0.33 0.04 0.03 -0.05 36 1 -0.00 0.00 0.00 0.56 0.08 0.24 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.23 0.55 -0.19 -0.01 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3114.8592 3162.8429 3186.9745 Red. masses -- 1.0703 1.1032 1.1028 Frc consts -- 6.1181 6.5019 6.5993 IR Inten -- 17.5420 29.0342 12.8809 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.03 0.02 -0.03 -0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 -0.05 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.04 0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.33 -0.23 0.39 0.01 0.01 -0.01 -0.06 -0.04 0.07 33 1 0.71 0.15 0.10 -0.00 -0.00 -0.00 0.01 0.00 0.00 34 1 -0.15 -0.14 0.32 0.00 -0.00 -0.00 0.01 0.01 -0.02 35 1 0.03 0.02 -0.04 0.05 0.01 -0.03 -0.52 -0.33 0.61 36 1 0.01 -0.00 0.00 -0.63 -0.11 -0.26 -0.34 -0.05 -0.15 37 1 -0.01 0.02 -0.01 -0.25 0.63 -0.21 0.12 -0.25 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3195.9345 3226.6127 3232.5306 Red. masses -- 1.1036 1.0887 1.0902 Frc consts -- 6.6416 6.6780 6.7118 IR Inten -- 0.5697 7.1166 2.6992 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.07 -0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 -0.00 0.00 0.04 -0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.32 0.75 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.00 -0.03 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.02 -0.22 0.81 0.00 0.02 -0.07 46 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 -0.34 -0.01 -0.23 47 1 0.00 0.00 0.00 -0.43 -0.01 -0.30 0.05 0.00 0.03 48 1 -0.00 -0.00 0.00 -0.00 -0.02 0.08 -0.04 -0.24 0.87 130 131 132 A A A Frequencies -- 3240.8323 3242.1240 3249.1237 Red. masses -- 1.0886 1.0962 1.0950 Frc consts -- 6.7365 6.7892 6.8109 IR Inten -- 0.1108 6.2867 1.3932 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.04 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.01 -0.05 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.04 28 6 -0.00 -0.00 -0.00 -0.06 -0.00 -0.04 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 30 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.45 0.22 -0.50 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.23 -0.11 0.65 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.02 -0.14 0.51 0.00 0.01 -0.05 46 1 0.00 0.00 0.00 0.08 0.00 0.05 0.75 0.01 0.51 47 1 0.00 0.00 0.00 0.69 0.01 0.47 -0.07 -0.00 -0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 -0.11 0.40 133 134 135 A A A Frequencies -- 3251.9640 3258.6387 3289.4580 Red. masses -- 1.0955 1.0942 1.0972 Frc consts -- 6.8260 6.8458 6.9951 IR Inten -- 4.7066 1.2961 3.1009 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.45 -0.22 0.49 0.03 0.02 -0.03 0.00 0.00 0.00 40 1 -0.02 -0.01 0.02 -0.63 -0.32 0.70 -0.00 -0.00 0.00 41 1 0.23 -0.11 0.66 0.00 -0.00 0.01 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 0.09 -0.22 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.68 -0.68 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3296.9423 3296.9813 3592.2369 Red. masses -- 1.0954 1.1015 1.0676 Frc consts -- 7.0150 7.0543 8.1169 IR Inten -- 6.1733 1.9959 553.1110 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.03 0.03 -0.08 -0.00 0.00 0.00 22 6 -0.05 0.00 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.18 0.98 -0.09 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.01 -0.01 0.03 -0.37 -0.33 0.82 -0.00 0.00 0.00 43 1 0.63 -0.04 0.77 -0.02 0.00 -0.03 -0.00 -0.00 0.00 44 1 -0.00 0.01 -0.01 -0.00 0.18 -0.18 -0.00 0.01 -0.01 45 1 -0.00 -0.01 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6586.06800******************** X 0.99971 0.02033 -0.01259 Y -0.01450 0.93399 0.35701 Z 0.01901 -0.35673 0.93401 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01315 0.00299 0.00286 Rotational constants (GHZ): 0.27402 0.06237 0.05951 Zero-point vibrational energy 946456.2 (Joules/Mol) 226.20847 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.45 17.65 32.10 50.04 56.89 (Kelvin) 69.31 80.54 93.49 102.63 136.28 178.31 198.32 207.61 231.68 265.92 288.70 305.01 324.73 344.11 345.27 398.59 408.68 412.27 432.98 461.16 492.02 515.75 558.36 577.34 584.84 592.52 641.51 674.38 693.37 745.87 760.12 777.38 821.86 822.53 844.90 858.15 888.35 900.08 906.01 926.54 947.56 965.31 994.76 1003.68 1029.13 1040.89 1060.44 1085.74 1116.04 1121.55 1125.45 1128.70 1201.44 1212.48 1221.04 1254.00 1259.95 1267.13 1308.21 1330.49 1337.58 1402.30 1408.99 1409.89 1424.10 1429.47 1439.08 1464.85 1488.35 1495.37 1518.26 1543.75 1560.73 1611.24 1627.05 1642.52 1648.88 1684.90 1701.54 1705.84 1734.99 1741.07 1782.81 1789.23 1795.79 1819.18 1831.61 1905.59 1906.10 1920.51 1929.40 1944.33 1960.56 1981.76 1986.82 1993.76 2016.39 2022.95 2041.30 2085.22 2101.00 2121.01 2137.79 2143.56 2154.28 2186.59 2190.17 2223.48 2270.26 2271.58 2275.37 2340.32 2392.29 2415.71 2431.40 3392.03 4432.08 4480.44 4481.59 4550.63 4585.35 4598.24 4642.38 4650.89 4662.83 4664.69 4674.76 4678.85 4688.45 4732.80 4743.56 4743.62 5168.43 Zero-point correction= 0.360486 (Hartree/Particle) Thermal correction to Energy= 0.386928 Thermal correction to Enthalpy= 0.387872 Thermal correction to Gibbs Free Energy= 0.298612 Sum of electronic and zero-point Energies= -1793.848450 Sum of electronic and thermal Energies= -1793.822008 Sum of electronic and thermal Enthalpies= -1793.821064 Sum of electronic and thermal Free Energies= -1793.910324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 242.801 101.142 187.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.000 Vibrational 241.024 95.180 106.749 Vibration 1 0.593 1.987 9.605 Vibration 2 0.593 1.987 7.604 Vibration 3 0.593 1.985 6.417 Vibration 4 0.594 1.983 5.536 Vibration 5 0.594 1.981 5.282 Vibration 6 0.595 1.978 4.891 Vibration 7 0.596 1.975 4.594 Vibration 8 0.597 1.971 4.300 Vibration 9 0.598 1.968 4.116 Vibration 10 0.603 1.953 3.560 Vibration 11 0.610 1.929 3.038 Vibration 12 0.614 1.916 2.834 Vibration 13 0.616 1.909 2.746 Vibration 14 0.622 1.890 2.538 Vibration 15 0.631 1.861 2.279 Vibration 16 0.638 1.839 2.127 Vibration 17 0.643 1.823 2.026 Vibration 18 0.650 1.802 1.913 Vibration 19 0.657 1.781 1.809 Vibration 20 0.657 1.779 1.803 Vibration 21 0.678 1.716 1.552 Vibration 22 0.682 1.703 1.509 Vibration 23 0.684 1.699 1.494 Vibration 24 0.693 1.672 1.412 Vibration 25 0.706 1.634 1.307 Vibration 26 0.721 1.592 1.203 Vibration 27 0.733 1.558 1.129 Vibration 28 0.756 1.496 1.008 Vibration 29 0.767 1.467 0.958 Vibration 30 0.771 1.456 0.939 Vibration 31 0.776 1.445 0.920 Vibration 32 0.805 1.370 0.808 Vibration 33 0.826 1.319 0.741 Vibration 34 0.838 1.290 0.705 Vibration 35 0.873 1.209 0.614 Vibration 36 0.883 1.187 0.591 Vibration 37 0.895 1.161 0.565 Vibration 38 0.927 1.093 0.502 Vibration 39 0.928 1.092 0.501 Vibration 40 0.944 1.059 0.472 Vibration 41 0.954 1.039 0.456 Vibration 42 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.444664-137 -137.351968 -316.264594 Total V=0 0.288404D+29 28.460001 65.531574 Vib (Bot) 0.454875-153 -153.342108 -353.083253 Vib (Bot) 1 0.462213D+02 1.664842 3.833441 Vib (Bot) 2 0.168852D+02 1.227506 2.826437 Vib (Bot) 3 0.928462D+01 0.967764 2.228360 Vib (Bot) 4 0.595121D+01 0.774605 1.783595 Vib (Bot) 5 0.523256D+01 0.718714 1.654900 Vib (Bot) 6 0.429230D+01 0.632690 1.456823 Vib (Bot) 7 0.369082D+01 0.567123 1.305850 Vib (Bot) 8 0.317616D+01 0.501902 1.155673 Vib (Bot) 9 0.289082D+01 0.461021 1.061539 Vib (Bot) 10 0.216884D+01 0.336228 0.774193 Vib (Bot) 11 0.164745D+01 0.216811 0.499226 Vib (Bot) 12 0.147602D+01 0.169093 0.389352 Vib (Bot) 13 0.140749D+01 0.148445 0.341807 Vib (Bot) 14 0.125506D+01 0.098665 0.227184 Vib (Bot) 15 0.108488D+01 0.035383 0.081473 Vib (Bot) 16 0.993480D+00 -0.002841 -0.006541 Vib (Bot) 17 0.936135D+00 -0.028661 -0.065995 Vib (Bot) 18 0.874303D+00 -0.058338 -0.134329 Vib (Bot) 19 0.820165D+00 -0.086099 -0.198250 Vib (Bot) 20 0.817095D+00 -0.087727 -0.202000 Vib (Bot) 21 0.695078D+00 -0.157966 -0.363731 Vib (Bot) 22 0.675421D+00 -0.170425 -0.392419 Vib (Bot) 23 0.668638D+00 -0.174809 -0.402513 Vib (Bot) 24 0.631612D+00 -0.199549 -0.459479 Vib (Bot) 25 0.586305D+00 -0.231877 -0.533916 Vib (Bot) 26 0.542311D+00 -0.265751 -0.611915 Vib (Bot) 27 0.511842D+00 -0.290864 -0.669739 Vib (Bot) 28 0.463248D+00 -0.334187 -0.769493 Vib (Bot) 29 0.443769D+00 -0.352843 -0.812452 Vib (Bot) 30 0.436391D+00 -0.360124 -0.829216 Vib (Bot) 31 0.429024D+00 -0.367519 -0.846243 Vib (Bot) 32 0.385897D+00 -0.413528 -0.952184 Vib (Bot) 33 0.360248D+00 -0.443398 -1.020963 Vib (Bot) 34 0.346474D+00 -0.460330 -1.059948 Vib (Bot) 35 0.311821D+00 -0.506095 -1.165327 Vib (Bot) 36 0.303193D+00 -0.518281 -1.193386 Vib (Bot) 37 0.293147D+00 -0.532915 -1.227082 Vib (Bot) 38 0.269108D+00 -0.570074 -1.312644 Vib (Bot) 39 0.268765D+00 -0.570627 -1.313917 Vib (Bot) 40 0.257609D+00 -0.589039 -1.356311 Vib (Bot) 41 0.251262D+00 -0.599873 -1.381258 Vib (Bot) 42 0.237494D+00 -0.624347 -1.437613 Vib (V=0) 0.295026D+13 12.469860 28.712914 Vib (V=0) 1 0.467240D+02 1.669540 3.844258 Vib (V=0) 2 0.173926D+02 1.240364 2.856044 Vib (V=0) 3 0.979808D+01 0.991141 2.282186 Vib (V=0) 4 0.647218D+01 0.811051 1.867513 Vib (V=0) 5 0.575639D+01 0.760150 1.750311 Vib (V=0) 6 0.482132D+01 0.683166 1.573049 Vib (V=0) 7 0.422454D+01 0.625779 1.440910 Vib (V=0) 8 0.371528D+01 0.569991 1.312453 Vib (V=0) 9 0.343374D+01 0.535767 1.233650 Vib (V=0) 10 0.272573D+01 0.435483 1.002736 Vib (V=0) 11 0.222165D+01 0.346675 0.798250 Vib (V=0) 12 0.205841D+01 0.313532 0.721934 Vib (V=0) 13 0.199366D+01 0.299651 0.689973 Vib (V=0) 14 0.185099D+01 0.267404 0.615721 Vib (V=0) 15 0.169456D+01 0.229057 0.527423 Vib (V=0) 16 0.161221D+01 0.207421 0.477603 Vib (V=0) 17 0.156130D+01 0.193485 0.445516 Vib (V=0) 18 0.150718D+01 0.178164 0.410238 Vib (V=0) 19 0.146056D+01 0.164519 0.378818 Vib (V=0) 20 0.145794D+01 0.163739 0.377023 Vib (V=0) 21 0.135623D+01 0.132334 0.304710 Vib (V=0) 22 0.134035D+01 0.127219 0.292933 Vib (V=0) 23 0.133491D+01 0.125452 0.288865 Vib (V=0) 24 0.130556D+01 0.115798 0.266635 Vib (V=0) 25 0.127055D+01 0.103993 0.239453 Vib (V=0) 26 0.123763D+01 0.092592 0.213200 Vib (V=0) 27 0.121553D+01 0.084765 0.195180 Vib (V=0) 28 0.118161D+01 0.072476 0.166882 Vib (V=0) 29 0.116853D+01 0.067639 0.155746 Vib (V=0) 30 0.116365D+01 0.065824 0.151566 Vib (V=0) 31 0.115883D+01 0.064021 0.147414 Vib (V=0) 32 0.113160D+01 0.053692 0.123631 Vib (V=0) 33 0.111626D+01 0.047766 0.109985 Vib (V=0) 34 0.110831D+01 0.044662 0.102839 Vib (V=0) 35 0.108926D+01 0.037133 0.085502 Vib (V=0) 36 0.108474D+01 0.035327 0.081344 Vib (V=0) 37 0.107960D+01 0.033262 0.076590 Vib (V=0) 38 0.106782D+01 0.028498 0.065619 Vib (V=0) 39 0.106766D+01 0.028432 0.065467 Vib (V=0) 40 0.106246D+01 0.026313 0.060588 Vib (V=0) 41 0.105958D+01 0.025135 0.057875 Vib (V=0) 42 0.105354D+01 0.022650 0.052153 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.272143D+08 7.434797 17.119253 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000003228 -0.000002266 2 9 0.000000371 -0.000002434 -0.000000664 3 9 -0.000000184 0.000001399 -0.000000068 4 8 -0.000000257 0.000001540 0.000000643 5 7 0.000000085 -0.000000995 0.000002916 6 7 -0.000000047 -0.000000251 -0.000001442 7 7 -0.000000322 0.000000390 0.000003983 8 7 -0.000000166 -0.000001058 0.000005509 9 7 -0.000000421 0.000002564 -0.000000147 10 6 0.000000003 0.000000054 0.000000135 11 6 0.000000180 -0.000000389 -0.000001670 12 6 0.000000137 -0.000001413 0.000001403 13 6 -0.000000048 0.000000427 -0.000000025 14 6 -0.000000020 0.000001125 -0.000002936 15 6 0.000000228 -0.000001102 -0.000001725 16 6 0.000000170 -0.000000829 -0.000000351 17 6 -0.000000314 0.000002012 0.000000424 18 6 0.000000286 -0.000001211 -0.000001563 19 6 0.000000038 -0.000000558 -0.000000382 20 6 -0.000000305 0.000002380 0.000000399 21 6 0.000000089 -0.000002040 0.000004115 22 6 0.000000470 -0.000002904 -0.000001917 23 6 -0.000000150 0.000001098 -0.000000111 24 6 0.000000143 -0.000000427 -0.000001274 25 6 -0.000000124 0.000000121 0.000005281 26 6 0.000000279 -0.000001342 -0.000001457 27 6 -0.000000161 0.000001292 -0.000000848 28 6 0.000000104 -0.000000609 -0.000001084 29 6 -0.000000328 0.000002074 -0.000000593 30 6 -0.000000220 0.000001101 -0.000000635 31 6 0.000000011 0.000002013 -0.000000546 32 1 0.000000293 -0.000001408 -0.000002185 33 1 0.000000117 -0.000001540 0.000001485 34 1 0.000000312 -0.000002593 0.000000952 35 1 -0.000000183 0.000002125 -0.000002528 36 1 -0.000000084 0.000001605 -0.000002976 37 1 0.000000086 0.000000738 -0.000004237 38 1 -0.000000290 0.000001576 0.000001870 39 1 -0.000000458 0.000003007 0.000000733 40 1 0.000000238 -0.000001559 -0.000000704 41 1 -0.000000527 0.000003636 0.000000658 42 1 0.000000250 -0.000003152 0.000003660 43 1 0.000000644 -0.000003910 -0.000002134 44 1 -0.000000466 0.000001238 0.000006326 45 1 0.000000449 -0.000002674 -0.000001818 46 1 -0.000000247 0.000002001 -0.000000689 47 1 0.000000247 -0.000001298 -0.000001320 48 1 -0.000000444 0.000003409 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006326 RMS 0.000001712 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000208 RMS 0.000000026 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00012 0.00214 0.00242 0.00305 0.00464 Eigenvalues --- 0.00558 0.00944 0.01067 0.01455 0.01471 Eigenvalues --- 0.01541 0.01650 0.01745 0.01751 0.01800 Eigenvalues --- 0.01855 0.01952 0.02214 0.02225 0.02308 Eigenvalues --- 0.02341 0.02379 0.02437 0.02471 0.02493 Eigenvalues --- 0.02663 0.02713 0.02831 0.02843 0.03420 Eigenvalues --- 0.03748 0.03755 0.03829 0.04151 0.04358 Eigenvalues --- 0.04481 0.04560 0.04769 0.04853 0.05174 Eigenvalues --- 0.05318 0.05856 0.05954 0.06659 0.07352 Eigenvalues --- 0.07645 0.08109 0.08139 0.08245 0.09621 Eigenvalues --- 0.09933 0.10601 0.11152 0.11153 0.11621 Eigenvalues --- 0.11685 0.11895 0.11972 0.12166 0.12306 Eigenvalues --- 0.12700 0.13567 0.14666 0.14885 0.15359 Eigenvalues --- 0.16285 0.17342 0.17488 0.17637 0.18002 Eigenvalues --- 0.18329 0.18541 0.18991 0.19027 0.19300 Eigenvalues --- 0.19639 0.20277 0.20509 0.20825 0.21180 Eigenvalues --- 0.22617 0.23294 0.23404 0.23593 0.25273 Eigenvalues --- 0.26369 0.26677 0.27310 0.27685 0.29516 Eigenvalues --- 0.29707 0.30396 0.31042 0.31588 0.32460 Eigenvalues --- 0.34162 0.34762 0.34918 0.34978 0.35080 Eigenvalues --- 0.35178 0.35612 0.36055 0.36733 0.36820 Eigenvalues --- 0.37040 0.37161 0.37351 0.37365 0.37381 Eigenvalues --- 0.37726 0.37760 0.38058 0.38142 0.38545 Eigenvalues --- 0.39201 0.40473 0.41375 0.43012 0.43255 Eigenvalues --- 0.43963 0.44220 0.45181 0.45803 0.47160 Eigenvalues --- 0.47487 0.47894 0.48078 0.48146 0.49742 Eigenvalues --- 0.50031 0.51447 0.52652 0.53919 0.54667 Eigenvalues --- 0.58056 0.62166 1.25445 Angle between quadratic step and forces= 84.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30715 -0.00000 0.00000 -0.00000 -0.00000 3.30715 R2 3.23542 0.00000 0.00000 0.00000 0.00000 3.23542 R3 2.55534 0.00000 0.00000 0.00000 0.00000 2.55534 R4 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R5 2.65667 -0.00000 0.00000 0.00000 0.00000 2.65667 R6 1.84691 -0.00000 0.00000 0.00000 0.00000 1.84691 R7 2.55380 -0.00000 0.00000 -0.00000 -0.00000 2.55380 R8 2.73970 0.00000 0.00000 0.00000 0.00000 2.73970 R9 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 R10 2.45462 -0.00000 0.00000 -0.00000 -0.00000 2.45462 R11 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R12 2.50145 -0.00000 0.00000 -0.00000 -0.00000 2.50145 R13 2.50270 0.00000 0.00000 0.00000 0.00000 2.50270 R14 2.55777 0.00000 0.00000 0.00000 0.00000 2.55777 R15 2.19846 -0.00000 0.00000 -0.00000 -0.00000 2.19846 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90093 0.00000 0.00000 0.00000 0.00000 2.90093 R19 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R20 2.84569 -0.00000 0.00000 -0.00000 -0.00000 2.84569 R21 2.06769 -0.00000 0.00000 -0.00000 -0.00000 2.06769 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05948 -0.00000 0.00000 -0.00000 -0.00000 2.05948 R24 2.63795 0.00000 0.00000 0.00000 0.00000 2.63795 R25 2.64009 -0.00000 0.00000 -0.00000 -0.00000 2.64009 R26 2.06162 -0.00000 0.00000 0.00000 0.00000 2.06162 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06570 -0.00000 0.00000 0.00000 0.00000 2.06570 R29 2.61789 0.00000 0.00000 0.00000 0.00000 2.61789 R30 2.63008 -0.00000 0.00000 -0.00000 -0.00000 2.63008 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59606 0.00000 0.00000 0.00000 0.00000 2.59606 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62131 0.00000 0.00000 0.00000 0.00000 2.62131 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R40 2.65265 0.00000 0.00000 -0.00000 -0.00000 2.65265 R41 2.65164 0.00000 0.00000 0.00000 0.00000 2.65164 R42 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.61721 -0.00000 0.00000 0.00000 0.00000 2.61721 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61891 0.00000 0.00000 0.00000 0.00000 2.61892 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.65173 0.00000 0.00000 0.00000 0.00000 2.65173 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64949 0.00000 0.00000 0.00000 0.00000 2.64949 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69972 0.00000 0.00000 0.00000 0.00000 2.69972 A1 1.56310 0.00000 0.00000 0.00000 0.00000 1.56310 A2 1.86981 0.00000 0.00000 -0.00000 -0.00000 1.86981 A3 2.09787 -0.00000 0.00000 0.00000 0.00000 2.09787 A4 1.91022 0.00000 0.00000 -0.00000 -0.00000 1.91022 A5 2.27472 -0.00000 0.00000 -0.00000 -0.00000 2.27472 A6 1.95698 0.00000 0.00000 -0.00000 -0.00000 1.95698 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79174 -0.00000 0.00000 -0.00000 -0.00000 1.79174 A9 1.87348 -0.00000 0.00000 0.00000 0.00000 1.87348 A10 1.90492 -0.00000 0.00000 0.00000 0.00000 1.90492 A11 1.93158 0.00000 0.00000 -0.00000 -0.00000 1.93158 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90834 0.00000 0.00000 -0.00000 -0.00000 1.90834 A14 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92579 A15 1.94243 -0.00000 0.00000 -0.00000 -0.00000 1.94243 A16 1.97246 -0.00000 0.00000 0.00000 0.00000 1.97246 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92003 A19 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A20 1.87162 -0.00000 0.00000 0.00000 0.00000 1.87162 A21 1.94723 -0.00000 0.00000 0.00000 0.00000 1.94723 A22 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A23 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A24 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A25 1.94520 0.00000 0.00000 -0.00000 -0.00000 1.94520 A26 1.90544 -0.00000 0.00000 0.00000 0.00000 1.90544 A27 2.14826 -0.00000 0.00000 0.00000 0.00000 2.14826 A28 2.10594 0.00000 0.00000 -0.00000 -0.00000 2.10594 A29 2.02898 -0.00000 0.00000 -0.00000 -0.00000 2.02898 A30 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92615 A31 1.93090 0.00000 0.00000 0.00000 0.00000 1.93090 A32 1.91974 0.00000 0.00000 0.00000 0.00000 1.91974 A33 1.89940 -0.00000 0.00000 0.00000 0.00000 1.89940 A34 1.89624 -0.00000 0.00000 0.00000 0.00000 1.89625 A35 1.89062 -0.00000 0.00000 -0.00000 -0.00000 1.89062 A36 1.98163 0.00000 0.00000 0.00000 0.00000 1.98163 A37 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A38 2.19309 -0.00000 0.00000 -0.00000 -0.00000 2.19309 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 A41 2.15837 -0.00000 0.00000 -0.00000 -0.00000 2.15837 A42 2.13457 0.00000 0.00000 0.00000 0.00000 2.13457 A43 2.05644 -0.00000 0.00000 -0.00000 -0.00000 2.05644 A44 2.09215 -0.00000 0.00000 0.00000 0.00000 2.09215 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07738 0.00000 0.00000 -0.00000 -0.00000 2.07738 A47 2.20588 0.00000 0.00000 0.00000 0.00000 2.20588 A48 2.04874 -0.00000 0.00000 -0.00000 -0.00000 2.04874 A49 2.11045 0.00000 0.00000 -0.00000 -0.00000 2.11045 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A52 2.12116 -0.00000 0.00000 0.00000 0.00000 2.12116 A53 2.09548 -0.00000 0.00000 -0.00000 -0.00000 2.09548 A54 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92718 A55 2.14410 0.00000 0.00000 0.00000 0.00000 2.14410 A56 2.21189 0.00000 0.00000 -0.00000 -0.00000 2.21189 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10549 0.00000 0.00000 0.00000 0.00000 2.10549 A59 2.25459 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0.00000 0.00002 0.00002 0.94065 D67 -0.10701 0.00000 0.00000 0.00002 0.00002 -0.10699 D68 3.00314 0.00000 0.00000 0.00002 0.00002 3.00316 D69 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D70 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00497 D73 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D74 0.00777 0.00000 0.00000 -0.00000 -0.00000 0.00777 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12900 0.00000 0.00000 0.00000 0.00000 -3.12900 D77 -3.13848 -0.00000 0.00000 0.00000 0.00000 -3.13848 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00212 0.00000 0.00000 0.00000 0.00000 0.00212 D80 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D81 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D82 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00793 -0.00000 0.00000 0.00000 0.00000 -0.00793 D85 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D86 3.14092 0.00000 0.00000 0.00001 0.00001 3.14093 D87 3.14137 -0.00000 0.00000 -0.00001 -0.00001 3.14136 D88 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00109 D89 -3.10196 -0.00000 0.00000 0.00011 0.00011 -3.10185 D90 0.04013 0.00000 0.00000 0.00011 0.00011 0.04024 D91 0.04008 0.00000 0.00000 0.00012 0.00012 0.04020 D92 -3.10102 0.00000 0.00000 0.00012 0.00012 -3.10090 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D95 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00230 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D99 -0.00212 -0.00000 0.00000 -0.00000 -0.00000 -0.00212 D100 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D101 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 D102 0.00463 0.00000 0.00000 0.00002 0.00002 0.00464 D103 0.00127 0.00000 0.00000 0.00001 0.00001 0.00128 D104 -3.13746 -0.00000 0.00000 0.00002 0.00002 -3.13744 D105 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D106 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D107 -0.00090 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 D108 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D109 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D110 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D111 3.13801 0.00000 0.00000 -0.00001 -0.00001 3.13800 D112 -0.00222 0.00000 0.00000 -0.00001 -0.00001 -0.00222 D113 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D114 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D115 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D116 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D117 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14011 D120 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D121 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D122 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000542 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-4.551406D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7501 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7121 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3522 -DE/DX = 0.0 ! ! R4 R(3,23) 1.341 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4059 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3514 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4498 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3421 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2989 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3775 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3244 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3535 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5621 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5473 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5312 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5059 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0942 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3959 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3738 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3871 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0842 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0811 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4037 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4032 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.402 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.559 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1323 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1988 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4476 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3316 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1268 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7631 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6593 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3428 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1437 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6713 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9534 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3399 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3394 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2928 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.0136 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2569 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0099 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8031 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.236 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5679 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4047 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5449 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6293 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4517 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1735 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.086 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6613 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2521 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3605 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6325 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9929 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8276 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6468 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3245 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.539 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7844 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6551 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3503 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9842 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6655 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3018 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8251 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8714 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5873 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0251 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3875 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3843 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9196 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.696 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4042 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5334 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0624 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4191 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8477 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7319 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1861 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6355 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1784 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5472 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4614 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9914 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7903 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5084 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7013 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7089 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6345 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.656 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.893 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4381 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6687 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9375 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8172 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2453 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8301 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2397 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9301 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7844 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3039 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9117 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8536 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0335 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1129 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9917 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.993 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3974 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8005 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2159 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.8286 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.6344 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.5012 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.1144 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4006 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0665 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.256 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.3176 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.7634 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.8478 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.5786 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.6596 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2201 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8267 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.4821 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.9113 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4596 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7711 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2927 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6843 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3366 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.93 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.395 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9827 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4645 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8082 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.8662 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.505 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1597 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.478 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.1068 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.2285 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2358 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.393 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0577 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.3329 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.1077 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.4289 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.1692 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.3901 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.9311 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.4836 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.9242 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.7546 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.539 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7567 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4218 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2825 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.6302 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6655 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6162 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.8849 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5204 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4329 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0661 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4305 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6341 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8649 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7707 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.6284 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.1735 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.3027 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8955 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.1299 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.0683 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0592 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.999 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6571 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2847 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9675 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4452 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2437 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2786 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8214 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1799 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1216 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8771 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0471 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.967 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4657 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4543 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0116 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.9623 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9867 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0626 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.7227 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.3057 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.3032 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.6683 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9922 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0962 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0065 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9052 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9576 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1316 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1213 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7896 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8984 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.266 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0734 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.7623 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9204 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0039 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.052 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9763 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0445 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9659 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.794 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1274 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0022 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9618 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9254 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0386 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0067 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9876 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9149 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.066 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0277 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9914 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9918 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.331374D+01 0.842268D+01 0.280950D+02 x -0.213485D+01 -0.542623D+01 -0.181000D+02 y -0.130495D+01 -0.331686D+01 -0.110638D+02 z 0.217265D+01 0.552231D+01 0.184205D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.367939D+03 0.545230D+02 0.606650D+02 aniso 0.274917D+03 0.407385D+02 0.453277D+02 xx 0.497969D+03 0.737913D+02 0.821039D+02 yx 0.485542D+02 0.719499D+01 0.800551D+01 yy 0.234012D+03 0.346770D+02 0.385833D+02 zx -0.401477D+02 -0.594928D+01 -0.661947D+01 zy -0.615958D+02 -0.912755D+01 -0.101558D+02 zz 0.371838D+03 0.551007D+02 0.613078D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.68326006 -1.25112015 3.54176772 9 -2.61244294 0.37855456 7.34022667 9 -11.35185957 -0.94075688 7.58600106 8 -2.85341915 -0.19855339 -0.71127270 7 -2.71999141 4.65131818 1.96811375 7 2.77155516 -2.02137246 -0.83984503 7 -3.84352370 4.93102295 -0.30814177 7 -5.11361256 8.00489356 2.35391950 7 9.95156829 -2.13471864 -13.30611346 6 -2.31835283 -0.01517469 1.88449005 6 -0.48926957 -2.23015698 2.56453168 6 -1.02025187 2.55006038 2.41704501 6 -4.74784379 -0.26018795 3.45066961 6 -1.55329816 -4.77630711 1.69433673 6 2.13468654 -1.86502759 1.52555015 6 -4.79293666 -0.05450884 6.08020717 6 -7.06647228 -0.72175255 2.27550228 6 5.32249747 -1.64346829 -1.19549200 6 -6.97137458 -0.27164564 7.51568930 6 -9.30752920 -0.95657557 3.63191650 6 -3.50174294 6.49230945 3.52756924 6 6.66231524 -1.19684585 0.98279287 6 -9.21615667 -0.72315002 6.23961048 6 6.35383470 -1.74509611 -3.77341684 6 -5.26525571 6.96230807 0.02320724 6 8.94761223 -1.46416827 -4.25294928 6 4.71469671 -2.13158187 -5.82159456 6 9.88078191 -1.56200353 -6.69618825 6 5.62602201 -2.23386193 -8.27470293 6 8.22084766 -1.94842118 -8.72768626 6 9.17461668 -2.05124497 -11.25121913 1 -0.33566226 -2.24168881 4.62647525 1 0.60279440 2.74293222 1.15429558 1 -0.37724094 2.67784876 4.36939538 1 -1.68398273 -4.83393342 -0.36232833 1 -3.43301499 -5.09005087 2.49073573 1 -0.31838186 -6.30912407 2.32087982 1 -3.47986944 1.45141902 -1.25553079 1 -7.08352409 -0.91268482 0.23583755 1 -6.90995520 -0.09361422 9.55440935 1 -11.09405899 -1.31584769 2.69563774 1 -2.85177179 6.66043741 5.45718241 1 8.66031159 -0.84785298 1.21976012 1 -6.43699627 7.70686126 -1.47658775 1 10.26348076 -1.17017183 -2.70856782 1 2.71078553 -2.34824469 -5.45538828 1 11.88910115 -1.34347052 -7.04373446 1 4.34105730 -2.53244140 -9.84399299 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.331374D+01 0.842268D+01 0.280950D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.331374D+01 0.842268D+01 0.280950D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.367939D+03 0.545230D+02 0.606650D+02 aniso 0.274917D+03 0.407385D+02 0.453277D+02 xx 0.401670D+03 0.595214D+02 0.662265D+02 yx -0.135842D+01 -0.201298D+00 -0.223974D+00 yy 0.208974D+03 0.309667D+02 0.344551D+02 zx -0.599849D+02 -0.888884D+01 -0.989017D+01 zy 0.233919D+02 0.346633D+01 0.385681D+01 zz 0.493175D+03 0.730809D+02 0.813135D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\07-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7510078465,-1.717878183, 2.5647156368\F,-3.5689958874,-1.1362346829,1.7349811233\F,-7.011160544 3,-1.1115442535,-1.4340994899\O,-0.8728529714,0.2843726018,-1.26093653 92\N,-2.1266637185,2.041246815,0.7248416451\N,1.5492054684,-1.01919738 1,0.2322499782\N,-1.8188322073,2.7408510708,-0.3896588251\N,-3.4792466 212,3.763354746,0.741523395\N,8.6553886584,0.9420753642,-1.6688003471\ C,-1.5604994768,-0.2119962777,-0.1396980536\C,-0.887459992,-1.56435731 58,0.2582311586\C,-1.4353437656,0.8020786992,1.0221896882\C,-3.0379126 154,-0.4588808561,-0.4756203205\C,-0.8062413831,-2.5178985642,-0.93702 56525\C,0.4775914186,-1.3854955031,0.8683945972\C,-3.9689267729,-0.904 548479,0.4641971598\C,-3.5192332435,-0.2473454082,-1.7699964266\C,2.65 13087322,-0.970688369,1.057269606\C,-5.3044956708,-1.1311845682,0.1743 26477\C,-4.8512420567,-0.4609093539,-2.1123336029\C,-3.1175726943,2.66 26219333,1.3830329758\C,2.4037421584,-1.3190601781,2.3628738319\C,-5.7 229479491,-0.8997832283,-1.1277892909\C,3.947355814,-0.5658449831,0.49 32707556\C,-2.6602538768,3.7613135479,-0.3360893592\C,5.1165424945,-0. 5415037903,1.2697021659\C,4.0270036299,-0.1914726835,-0.8567039008\C,6 .3274398179,-0.1549484472,0.7197564217\C,5.2329642914,0.1967788937,-1. 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 3 hours 38 minutes 32.4 seconds. Elapsed time: 0 days 0 hours 54 minutes 41.1 seconds. File lengths (MBytes): RWF= 1795 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 7 18:17:31 2023.